FN Thomson Reuters Web of Science™ VR 1.0 PT J AU Bond, EM Moody, WA Arnold, C Bredeweg, TA Jandel, M Rusev, GY AF Bond, Evelyn M. Moody, W. Allen Arnold, Charles Bredeweg, Todd A. Jandel, Marian Rusev, Gencho Y. TI Preparation of iridium targets by electrodeposition for neutron capture cross section measurements SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Electrodeposition; Iridium; DANCE; Molecular plating AB The preparation of Ir-191 and Ir-193 electrodeposits for neutron capture cross-section measurements at the detector for advanced neutron capture experiments located at the at Los Alamos Neutron Science Center is described. The electrodeposition of iridium in the desired thickness of 0.4-1 mg/cm(2) is challenging. Better yields and thicknesses were obtained using electrodeposition from isopropyl alcohol solutions than from ammonium sulfate solutions. Ir-191 and Ir-193 targets were initially prepared using the standard single-sided electrodeposition cell. Iridium electrodepositions using a double-sided electrodeposition cell were developed and were optimized, resulting in thick, uniform iridium deposits. LA UR 15-22475. C1 [Bond, Evelyn M.; Bredeweg, Todd A.; Jandel, Marian; Rusev, Gencho Y.] Los Alamos Natl Lab, C NR, MS J-514, Los Alamos, NM 87545 USA. [Moody, W. Allen] Bur Radiat Control, Florida Dept Hlth, Environm Radiat Programs, POB 680069, Orlando, FL 32868 USA. [Arnold, Charles] Los Alamos Natl Lab, NEN 5, MS C-921, Los Alamos, NM 87545 USA. RP Bond, EM (reprint author), Los Alamos Natl Lab, C NR, MS J-514, Los Alamos, NM 87545 USA. EM bond@lanl.gov OI Rusev, Gencho/0000-0001-7563-1518 NR 17 TC 0 Z9 0 U1 2 U2 3 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 1981 EP 1986 DI 10.1007/s10967-015-4607-2 PG 6 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900068 ER PT J AU Montoya, DP Manard, BT Xu, N AF Montoya, Dennis P. Manard, Benjamin T. Xu, Ning TI Novel sample introduction system to reduce ICP-OES sample size for plutonium metal trace impurity determination SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE ICP-OES; Micro-FAST; Trace impurity; Plutonium ID MS AB A new methodology for trace elemental analysis in plutonium metal samples was developed by interfacing the novel micro-FAST sample introduction system with an ICP-OES instrument. This integrated system, especially when coupled with a low flow rate nebulization technique, reduced the sample volume requirement significantly. Improvements to instrument sensitivity and measurement precision, as well as long term stability, were also achieved by this modified ICP-OES system. The sample size reduction, together with other instrument performance merits, is of great significance, especially to nuclear material analysis. C1 [Montoya, Dennis P.; Manard, Benjamin T.; Xu, Ning] Los Alamos Natl Lab, POB 1663,MS G740, Los Alamos, NM 87545 USA. RP Xu, N (reprint author), Los Alamos Natl Lab, POB 1663,MS G740, Los Alamos, NM 87545 USA. EM ningxu@lanl.gov NR 7 TC 0 Z9 0 U1 4 U2 4 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2009 EP 2014 DI 10.1007/s10967-015-4648-6 PG 6 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900072 ER PT J AU Hamilton, TF Martinelli, RE Kehl, SR Hayes, MHB Smith, IJ Peters, SKG Tamblin, MW Schmitt, CL Hawk, D AF Hamilton, Terry F. Martinelli, Roger E. Kehl, Steven R. Hayes, Michael H. B. Smith, Iris J. Peters, Sandra K. G. Tamblin, Michael W. Schmitt, Cindi L. Hawk, Daniel TI A preliminary assessment on the use of biochar as a soil additive for reducing soil-to-plant uptake of cesium isotopes in radioactively contaminated environments SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Marshall Islands; Biochar; Remediation; Cs-137; Cesium distribution coefficients; K-d Values ID ORGANIC-MATTER; ADSORPTION; CS-137; REMEDIATION; RADIOCESIUM; SEDIMENTS; MINERALS; BEHAVIOR AB A series of K (d) tracer batch experiments were conducted to assess the absorptive-desorption properties of Biochar as a potential agent to selectively sequester labile soil Cs or otherwise help reduce the uptake of Cs isotopes into plants. A parallel experiment was conducted for strontium. Fine-grained fractionated Woodlands tree Biochar was found to have a relatively high affinity for Cs ions (K (d) > 100) relative to coral soil (K (d) < 10) collected from the Marshall Islands. The Biochar material also contains an abundance of K (and Mg). These findings support a hypothesis that the addition of Biochar as a soil amendment may provide a simple yet effective method for reducing soil-to-plant transfer of Cs isotopes in contaminated environments. C1 [Hamilton, Terry F.; Martinelli, Roger E.; Kehl, Steven R.; Smith, Iris J.; Peters, Sandra K. G.; Tamblin, Michael W.] Lawrence Livermore Natl Lab, Marshall Isl Dose Assessment & Radioecol Prog, Ctr Accelerator Mass Spectrometry, Livermore, CA 94550 USA. [Hayes, Michael H. B.] Univ Limerick, CES Dept, Carbolea Grp, Limeric, Ireland. [Smith, Iris J.] No Arizona Univ, Flagstaff, AZ 86011 USA. [Schmitt, Cindi L.] Gatusi Solut, Divide, CO 80814 USA. [Hawk, Daniel] New Dark Earth Space & Earth Carbon Res Environm, Oneida, WI 54155 USA. RP Hamilton, TF (reprint author), Lawrence Livermore Natl Lab, Marshall Isl Dose Assessment & Radioecol Prog, Ctr Accelerator Mass Spectrometry, Livermore, CA 94550 USA. EM hamilton18@llnl.gov NR 36 TC 0 Z9 0 U1 4 U2 14 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2015 EP 2020 DI 10.1007/s10967-015-4520-8 PG 6 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900073 ER PT J AU Foxe, MP Cameron, IM Cooper, MW Haas, DA Hayes, JC Kriss, AA Lidey, LS Mendez, JM Prinke, AM Riedmann, RA AF Foxe, M. P. Cameron, I. M. Cooper, M. W. Haas, D. A. Hayes, J. C. Kriss, A. A. Lidey, L. S. Mendez, J. M. Prinke, A. M. Riedmann, R. A. TI Radioxenon detector calibration spike production and delivery systems SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Radioxenon analysis; Beta-gamma coincidence detector; High purity germanium detector; IMS; International monitoring system ID XENON AB Beta-gamma coincidence radioxenon detectors must be calibrated for each of the four-radioxenon isotopes (Xe-135, Xe-133, Xe-133m, and Xe-131m). Without a proper calibration, there is potential for the misidentification of the amount of each isotope detected. It is important to accurately determine the amount of each radioxenon isotope, as the ratios can be used to distinguish between an anthropogenic source and a nuclear explosion. We have developed a xenon calibration system (XeCalS) that produces calibration spikes of known activity and pressure for field calibration of detectors. We will present results from the development of XeCalS and a portable spike implementation system. C1 [Foxe, M. P.; Cameron, I. M.; Cooper, M. W.; Haas, D. A.; Hayes, J. C.; Kriss, A. A.; Lidey, L. S.; Mendez, J. M.; Prinke, A. M.; Riedmann, R. A.] Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. RP Foxe, MP (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. EM Michael.Foxe@pnnl.gov NR 14 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2021 EP 2027 DI 10.1007/s10967-015-4668-2 PG 7 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900074 ER PT J AU Xu, N Martinez, A Schappert, M Montoya, DP Martinez, P Tandon, L AF Xu, Ning Martinez, Alex Schappert, Michael Montoya, Dennis P. Martinez, Patrick Tandon, Lav TI Dissolution of aerosol particles collected from nuclear facility plutonium production process SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Aerosol particles; Plutonium; Trace elements; Marple impactor; Radiological safety ID MARINE ATMOSPHERE; TRACE-ELEMENTS; ICP-MS AB A simple, robust analytical chemistry method has been developed to dissolve plutonium containing particles in a complex matrix. The aerosol particles collected on Marple cascade impactor substrates were shown to be dissolved completely with an acid mixture of 12 M HNO3 and 0.1 M HF. A pressurized closed vessel acid digestion technique was utilized to heat the samples at 130 A degrees C for 16 h to facilitate the digestion. The dissolution efficiency for plutonium particles was 99 %. The resulting particle digestate solution was suitable for trace elemental analysis and isotope composition determination, as well as radiochemistry measurements. C1 [Xu, Ning; Martinez, Alex; Schappert, Michael; Montoya, Dennis P.; Martinez, Patrick; Tandon, Lav] Los Alamos Natl Lab, POB 1663,MS G740, Los Alamos, NM 87545 USA. RP Xu, N (reprint author), Los Alamos Natl Lab, POB 1663,MS G740, Los Alamos, NM 87545 USA. EM ningxu@lanl.gov NR 14 TC 0 Z9 0 U1 2 U2 3 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2047 EP 2053 DI 10.1007/s10967-015-4365-1 PG 7 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900077 ER PT J AU Gaffney, AM Hubert, A Kinman, WS Magara, M Okubo, A Pointurier, F Schorzman, KC Steiner, RE Williams, RW AF Gaffney, Amy M. Hubert, Amelie Kinman, William S. Magara, Masaaki Okubo, Ayako Pointurier, Fabien Schorzman, Kerri C. Steiner, Robert E. Williams, Ross W. TI Round-robin Th-230-U-234 age dating of bulk uranium for nuclear forensics SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Radiochronometry; Th-230-U-234 age dating; Nuclear forensics AB In an inter-laboratory measurement comparison study, four laboratories determined Th-230-U-234 model ages of uranium certified reference material NBL U050 using isotope dilution mass spectrometry. The model dates determined by the participating laboratories range from 9 March 1956 to 19 October 1957, and are indistinguishable given the associated measurement uncertainties. These model ages are concordant with to slightly older than the known production age of NBL U050. C1 [Gaffney, Amy M.; Schorzman, Kerri C.; Williams, Ross W.] Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, 7000 East Ave,L-231, Livermore, CA 94550 USA. [Hubert, Amelie; Pointurier, Fabien] CEA, DAM, DIF, F-91297 Arpajon, France. [Kinman, William S.; Steiner, Robert E.] Los Alamos Natl Lab, Nucl & Radiochem, POB 1663,MS-J514, Los Alamos, NM 87545 USA. [Magara, Masaaki; Okubo, Ayako] Japan Atom Energy Agcy, 2-4 Shirakata Shirane, Tokai, Ibaraki 3191195, Japan. RP Gaffney, AM (reprint author), Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, 7000 East Ave,L-231, Livermore, CA 94550 USA. EM gaffney1@llnl.gov RI Gaffney, Amy/F-8423-2014 OI Gaffney, Amy/0000-0001-5714-0029 NR 6 TC 1 Z9 1 U1 4 U2 12 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2055 EP 2060 DI 10.1007/s10967-015-4334-8 PG 6 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900078 ER PT J AU Kayzar, TM Williams, RW AF Kayzar, Theresa M. Williams, Ross W. TI Developing Ra-226 and Ac-227 age-dating techniques for nuclear forensics to gain insight from concordant and non-concordant radiochronometers SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Radiochemistry; Age-dating; Radium; Actinium; Uranium; Nuclear forensics ID IONIZATION MASS-SPECTROMETRY; VOLCANIC-ROCKS; SEPARATION; SAMPLES; RATIOS AB The model age or 'date of purification' of a nuclear material is an important nuclear forensic signature. In this study, chemical separation and MC-ICP-MS measurement techniques were developed for Ra-226 and Ac-227: grand-daughter nuclides in the U-238 and U-235 decay chains, respectively. The Th-230-U-234, Ra-226-U-238, Pa-231-U-235, and Ac-227-U-235 radiochronometers were used to calculate model ages for CRM-U100 standard reference material and two highly-enriched pieces of uranium metal from the International Technical Working Group Round Robin 3 Exercise. Results demonstrate the accuracy of the Ra-226-U-238 and Ac-227-U-235 chronometers and provide information about nuclide migration during uranium processing. C1 [Kayzar, Theresa M.; Williams, Ross W.] Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, 7000 East Ave, Livermore, CA 94551 USA. RP Kayzar, TM (reprint author), Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, 7000 East Ave, Livermore, CA 94551 USA. EM kayzar1@llnl.gov NR 22 TC 1 Z9 1 U1 4 U2 9 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2061 EP 2068 DI 10.1007/s10967-015-4435-4 PG 8 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900079 ER PT J AU Nicholson, A Croft, S McElroy, RD AF Nicholson, Andrew Croft, Stephen McElroy, Robert D., Jr. TI K-shell fluorescence yields and their uncertainties for use in hybrid K-edge densitometry SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Fluorescence yield; Hybrid K-edge densitometry; Uncertainty quantification; Bootstrapping ID AUGER AB Hybrid K-edge densitometry (HKED) is a non-destructive analytical assay technique used to provide rapid determination of actinide concentration in tank solutions. Of special interest for HKED is the estimation, along with associated uncertainties, of the ratio of the flouresence yeilds, omega (K), of uranium and plutonium. Limited experimental data for omega (K)(Z) as a function of atomic number, Z, exist and the data are subject to experimental uncertainty. Previous studies have provided values for omega (K)(Z) with uncertainty estimates but have not included covariance information. We use a phenomenological model with a bootstrapping method to generate the ratio omega (K)(94)/omega (K)(92) and associated uncertainty. C1 [Nicholson, Andrew; Croft, Stephen; McElroy, Robert D., Jr.] Oak Ridge Natl Lab, POB 2008,MS6166, Oak Ridge, TN 37831 USA. RP Nicholson, A (reprint author), Oak Ridge Natl Lab, POB 2008,MS6166, Oak Ridge, TN 37831 USA. EM nicholsonad@ornl.gov NR 17 TC 0 Z9 0 U1 2 U2 4 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2069 EP 2074 DI 10.1007/s10967-015-4543-1 PG 6 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900080 ER PT J AU Oldham, WJ Hanson, SK Lavelle, KB Miller, JL AF Oldham, Warren J. Hanson, Susan K. Lavelle, Kevin B. Miller, Jeffrey L. TI Distribution of neptunium and plutonium in New Mexico lichen samples (Usnea arizonica) contaminated by atmospheric fallout SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Np-237; Plutonium isotopes; Atmospheric fallout; ICP-MS; Lichen ID RELEASE; DEPOSITION; NP-237; PU AB The concentrations of Np-237, Pu-239 and Pu-240 were determined in lichen samples (Usnea arizonica) that were collected from ten locations in New Mexico between 2011 and 2013 using isotope dilution inductively-coupled plasma mass spectrometry (ID-ICP-MS). The observed isotopic ratios for Np-237/Pu-239 and Pu-240/Pu-239 indicate trace contamination from global and regional fallout (e.g. Trinity test and atmospheric testing at the Nevada Test Site). The fact that actinide contamination is detected in recent lichen collections suggests continuous re-suspension of fallout radionuclides even 50 years after ratification of the Limited Test Ban Treaty. C1 [Oldham, Warren J.; Hanson, Susan K.; Miller, Jeffrey L.] Los Alamos Natl Lab, Nucl & Radiochem Grp C NR, POB 1663, Los Alamos, NM 87545 USA. [Lavelle, Kevin B.] Univ Cincinnati, Dept Chem, POB 210172, Cincinnati, OH 45221 USA. RP Oldham, WJ (reprint author), Los Alamos Natl Lab, Nucl & Radiochem Grp C NR, POB 1663, Los Alamos, NM 87545 USA. EM woldham@lanl.gov OI Oldham, Warren/0000-0002-0997-2653 NR 25 TC 0 Z9 0 U1 3 U2 6 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2079 EP 2084 DI 10.1007/s10967-015-4402-0 PG 6 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900082 ER PT J AU Lavelle, KB Miller, JL Hanson, SK Connick, WB Spitz, HB Glover, SE Oldham, WJ AF Lavelle, Kevin B. Miller, Jeffrey L. Hanson, Susan K. Connick, William B. Spitz, Henry B. Glover, Samuel E. Oldham, Warren J., Jr. TI Measurements of plutonium, Np-237, and Cs-137 in the BCR 482 lichen reference material SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Lichen; BCR 482; Global fallout; Chernobyl ID PU ISOTOPES; ARTIFICIAL RADIONUCLIDES; URANIUM ISOTOPES; TRACE-ELEMENTS; FALLOUT; BIOMONITORS; DEPOSITION; CLADONIA; SAMPLES; KOSOVO AB Select anthropogenic radionuclides were measured in lichen reference material, BCR 482. This material was originally collected in Axalp, Switzerland in 1991 and is composed of the epiphytic lichen Pseudevernia furfuracea. Samples from three separate bottles of BCR 482 were analyzed for uranium, neptunium, and plutonium isotopes by inductively coupled plasma mass spectrometry and analyzed for Cs-137 by gamma-ray spectrometry. The isotopic composition of the radionuclides measured in BCR 482 suggests contributions from both global fallout resulting from historical nuclear weapons testing and more volatile materials released following the Chernobyl accident. C1 [Lavelle, Kevin B.; Connick, William B.] Univ Cincinnati, Dept Chem, POB 210172, Cincinnati, OH 45221 USA. [Miller, Jeffrey L.; Hanson, Susan K.; Oldham, Warren J., Jr.] Los Alamos Natl Lab, Mailstop J514,POB 1663, Los Alamos, NM 87545 USA. [Spitz, Henry B.; Glover, Samuel E.] Univ Cincinnati, Dept Nucl & Radiol Engn, POB 210072, Cincinnati, OH 45221 USA. RP Oldham, WJ (reprint author), Los Alamos Natl Lab, Mailstop J514,POB 1663, Los Alamos, NM 87545 USA. EM woldham@lanl.gov NR 26 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2085 EP 2090 DI 10.1007/s10967-015-4497-3 PG 6 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900083 ER PT J AU Penkin, MV Humphrey, MA Kryzhanovsky, AA Vyachin, VN Iyengar, A AF Penkin, M. V. Humphrey, M. A. Kryzhanovsky, A. A. Vyachin, V. N. Iyengar, A. TI Separation of high-purity Pu-244 for safeguards applications SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Plutonium-244; Isotope dilution mass spectrometry; Electromagnetic separation of isotopes; Environmental sample analysis; International nuclear safeguards ID ELECTROMAGNETIC SEPARATION; ACTINIDE ISOTOPES AB Pu-244 is commonly recognized as the most suitable spike for low-level mass-spectrometric plutonium analysis. However the currently available tracers based on Pu-244 are very few and lack isotopic purity. Two-stage electromagnetic separation of plutonium isotopes was performed from a 0.5 g portion of PuO2 material containing plutonium with similar to 17.5 % Pu-244. The first round of separation yielded approximately 10 mg Pu with similar to 98.9 % Pu-244. The second round was verified to have produced 0.88 mg Pu with over 99.98 % Pu-244. The final separation product will be certified as a spike for isotope dilution mass spectrometry, to meet the needs of international safeguards for decades to come. C1 [Penkin, M. V.; Humphrey, M. A.] IAEA, Vienna Int Ctr, Dept Safeguards, POB 100, A-1400 Vienna, Austria. [Kryzhanovsky, A. A.; Vyachin, V. N.] Russian Fed Nucl Ctr, Inst Expt Phys, Nizhnii Novgorod 607188, Russia. [Iyengar, A.] US DOE, Natl Nucl Secur Adm, Washington, DC 20585 USA. RP Penkin, MV (reprint author), IAEA, Vienna Int Ctr, Dept Safeguards, POB 100, A-1400 Vienna, Austria. EM m.penkin@iaea.org OI PENKIN, Maxim/0000-0001-9336-7888 NR 10 TC 0 Z9 0 U1 2 U2 3 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2091 EP 2094 DI 10.1007/s10967-015-4353-5 PG 4 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900084 ER PT J AU Pollington, AD Kinman, WS Hanson, SK Steiner, RE AF Pollington, Anthony D. Kinman, William S. Hanson, Susan K. Steiner, Robert E. TI Polyatomic interferences on high precision uranium isotope ratio measurements by MC-ICP-MS: applications to environmental sampling for nuclear safeguards SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Multi collector inductively coupled plasma mass spectrometry (MC-ICP-MS); Environmental sampling for nuclear safeguards; Uranium isotopes; Polyatomic interferences ID PLASMA-MASS SPECTROMETRY; U-236 AB Modern mass spectrometry and separation techniques have made measurement of major uranium isotope ratios a routine task; however accurate and precise measurement of the minor uranium isotopes remains a challenge as sample size decreases. One particular challenge is the presence of isobaric interferences and their impact on the accuracy of minor isotope U-234 and U-236 measurements. We present techniques used for routine U isotopic analysis of environmental nuclear safeguards samples and evaluate polyatomic interferences that negatively impact accuracy as well as methods to mitigate their impacts. C1 [Pollington, Anthony D.; Kinman, William S.; Hanson, Susan K.; Steiner, Robert E.] Los Alamos Natl Lab, Nucl & Radiochem, MS J514,POB 1663, Los Alamos, NM 87545 USA. RP Pollington, AD (reprint author), Los Alamos Natl Lab, Nucl & Radiochem, MS J514,POB 1663, Los Alamos, NM 87545 USA. EM pollington@lanl.gov OI Pollington, Anthony/0000-0002-0678-9271 NR 14 TC 2 Z9 2 U1 7 U2 12 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2109 EP 2115 DI 10.1007/s10967-015-4419-4 PG 7 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900087 ER PT J AU Johnson, C Lowrey, J Biegalski, S Haas, D AF Johnson, Christine Lowrey, Justin Biegalski, Steven Haas, Derek TI Examination of local atmospheric transport of radioxenon in the Ottawa River Valley SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Atmospheric transport modelling; Radioxenon; Medical isotope production; Environmental monitoring; CTBT ID TEST-BAN TREATY; NUCLEAR-EXPLOSIONS; PRODUCTION FACILITIES; MONITORING-SYSTEM AB Concentrations of the radioxenon isotopes Xe-133 and Xe-135 were measured as they were released from the stack at the Chalk River medical isotope production facility and were then measured at various sites in the Ottawa River Valley. Dispersion modeling was then used to model the local transport of these radioxenon isotopes between the production facility and the sampling locations. The ratio of Xe-135/Xe-133 was also examined using an ORIGEN-ARP model was used to understand what factors played a role in the Xe-135/Xe-133 ratio at the time of release by considering irradiation time, flux, and decay time prior to fractionation. C1 [Johnson, Christine; Biegalski, Steven] Univ Texas Austin, Nucl Engn Teaching Lab, 10100 Burnet Rd,Bldg 159, Austin, TX 78758 USA. [Lowrey, Justin; Haas, Derek] Pacific NW Natl Lab, Richland, WA 99354 USA. RP Johnson, C (reprint author), Univ Texas Austin, Nucl Engn Teaching Lab, 10100 Burnet Rd,Bldg 159, Austin, TX 78758 USA. EM christine.johnson@utexas.edu NR 25 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2155 EP 2159 DI 10.1007/s10967-015-4488-4 PG 5 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900093 ER PT J AU Beck, C Seiner, B Smith, S Bowen, J Finch, Z Friese, J AF Beck, Chelsie Seiner, Brienne Smith, Steven Bowen, James Finch, Zach Friese, Judah TI Kinetic phosphorescence analysis to quantify europium and terbium SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE KPA; Lanthanides; Phosphorescence; EDTA ID AQUEOUS-SOLUTIONS; NATURAL URANIUM; HUMAN TISSUES; PHOSPHORIMETRY AB The ability to accurately quantify europium and terbium may be confounded by the presence of other lanthanides when using spectroscopic techniques such as optical emission spectroscopy, especially at microgram and sub microgram levels. Kinetic phosphorescence analysis (KPA) offers a method to avoid these interferences during measurement of trace levels. This study examined analysis parameters using KPA for europium and terbium by testing the effects of different acids, molarities, and the use of a complexing agent to determine the ideal conditions and limits of detection for each analyte in matrices containing various mixtures of lanthanides. C1 [Beck, Chelsie; Seiner, Brienne; Smith, Steven; Bowen, James; Finch, Zach; Friese, Judah] Pacific NW Natl Lab, Radiochem Anal Grp, 902 Battelle Blvd,MSIN J4-60,POB 999, Richland, WA 99352 USA. RP Beck, C (reprint author), Pacific NW Natl Lab, Radiochem Anal Grp, 902 Battelle Blvd,MSIN J4-60,POB 999, Richland, WA 99352 USA. EM chelsie.beck@pnnl.gov NR 11 TC 0 Z9 0 U1 1 U2 2 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2187 EP 2192 DI 10.1007/s10967-015-4420-y PG 6 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900098 ER PT J AU Grate, JW Bliss, M Farmer, OT Thomas, MLP Liezers, M AF Grate, Jay W. Bliss, Mary Farmer, Orville T., III Thomas, May-Lin P. Liezers, Martin TI LA-ICP-MS analysis of plastics as a method to support polymer assay in the assessment of materials for low-background detectors SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Laser ablation; Inductively coupled mass spectrometry; Polyethylene; Uranium; Lead AB Ultra low-background radiation measurements are essential to several large-scale physics investigations. Assay of solid polymer materials for extremely low levels of radioactive elements, such as uranium, presents challenges. This paper describes an initial investigation into the use of laser ablation with inductively coupled plasma mass spectrometry for screening a solid plastic, polyethylene, for gross uranium levels. C1 [Grate, Jay W.] Pacific NW Natl Lab, Phys & Computat Sci, POB 999,MS J4-60, Richland, WA 99352 USA. [Bliss, Mary; Farmer, Orville T., III; Thomas, May-Lin P.; Liezers, Martin] Pacific NW Natl Lab, Natl Secur, POB 999,MS J4-60, Richland, WA 99352 USA. RP Farmer, OT (reprint author), Pacific NW Natl Lab, Natl Secur, POB 999,MS J4-60, Richland, WA 99352 USA. EM tom.farmer@pnnl.gov RI Bliss, Mary/G-2240-2012 OI Bliss, Mary/0000-0002-7565-4813 NR 9 TC 1 Z9 1 U1 2 U2 8 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2201 EP 2207 DI 10.1007/s10967-015-4600-9 PG 7 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900100 ER PT J AU Stave, S Prinke, A Greenwood, L Haas, D Burke, JT Ressler, JJ Tonchev, AP Younes, W AF Stave, Sean Prinke, Amanda Greenwood, Larry Haas, Derek Burke, Jason T. Ressler, Jennifer Jo Tonchev, Anton P. Younes, Walid TI Reducing uncertainties for short lived cumulative fission product yields SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Cumulative fission product yields; Short lived; Godiva; U-235 ID THERMAL-NEUTRONS; U-238; ENDF/B-VII.1; SPECTRUM; PU-239 AB Uncertainties associated with short lived (half-lives less than 1 day) fission product yields listed in databases such as the National Nuclear Data Center's ENDF/B-VII are large enough for certain isotopes to provide an opportunity for new precision measurements to offer significant uncertainty reductions. A series of experiments has begun where small samples of U-235 are irradiated with a pulsed, fission neutron spectrum at the Nevada National Security Site and placed between two broad-energy germanium detectors. The amount of various isotopes present immediately following the irradiation can be determined given the total counts and the calibrated properties of the detector system. The uncertainty on the fission yields for multiple isotopes has been reduced by nearly an order of magnitude. C1 [Stave, Sean; Haas, Derek] Pacific NW Natl Lab, 902 Battelle Blvd,POB 999,MSIN J4-65, Richland, WA 99352 USA. [Prinke, Amanda] Pacific NW Natl Lab, 902 Battelle Blvd,POB 999,MSIN J4-60, Richland, WA 99352 USA. [Greenwood, Larry] Pacific NW Natl Lab, 902 Battelle Blvd,POB 999,MSIN P7-22, Richland, WA 99352 USA. [Burke, Jason T.; Ressler, Jennifer Jo; Tonchev, Anton P.; Younes, Walid] Lawrence Livermore Natl Lab, POB 808, Livermore, CA 94551 USA. [Younes, Walid] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Stave, S (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999,MSIN J4-65, Richland, WA 99352 USA. EM sean.stave@pnnl.gov; amanda.prinke@pnnl.gov; larry.greenwood@pnnl.gov; derek.haas@pnnl.gov; burke26@llnl.gov; ressler2@llnl.gov; tonchev2@llnl.gov; younes1@llnl.gov NR 11 TC 0 Z9 0 U1 3 U2 3 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2221 EP 2225 DI 10.1007/s10967-015-4436-3 PG 5 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900103 ER PT J AU Dayman, K Biegalski, S Haas, D Prinke, A Stave, S AF Dayman, Kenneth Biegalski, Steven Haas, Derek Prinke, Amanda Stave, Sean TI Evaluation of independent and cumulative fission product yields with gamma spectrometry SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Fission product yields; Optimization; Gamms spectrometry ID NUCLEAR-CHARGE DISTRIBUTION; SIMPLEX-METHOD; PU-239; U-235 AB Fission product yields are critical data for a variety of nuclear science and engineering applications; however, independent yields have not been extensively measured to date. We have previously documented a methodology to measure the cumulative and independent fission product yields using gamma spectrometry and nuclide buildup and decay modeling, and numerical optimization. We have produced fission products by bombarding U-235 with 14.1 MeV neutrons and made measurements of fission product yields. In this paper, we summarize our approach, describe initial experiments, and present preliminary results where we have determined nine fission product yields for long-lived nuclides. C1 [Dayman, Kenneth; Biegalski, Steven] Univ Texas Austin, 10100 Burnet Rd,Bldg 159, Austin, TX 78758 USA. [Haas, Derek; Prinke, Amanda; Stave, Sean] Pacific NW Natl Lab, 902 Battelle Blvd, Richland, WA 99352 USA. RP Dayman, K (reprint author), Univ Texas Austin, 10100 Burnet Rd,Bldg 159, Austin, TX 78758 USA. EM kenneth.dayman@gmail.com NR 14 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2239 EP 2245 DI 10.1007/s10967-015-4491-9 PG 7 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900106 ER PT J AU Keillor, ME Aalseth, CE Arrigo, LM Brandenberger, JM Cloutier, JM Eiden, GC Fast, JE Finch, ZS Gill, GA Hossbach, TW Overman, CT Seiner, BN Strivens, JE AF Keillor, Martin E. Aalseth, Craig E. Arrigo, Leah M. Brandenberger, Jill M. Cloutier, Janet M. Eiden, Gregory C. Fast, James E. Finch, Zachary S. Gill, Gary A. Hossbach, Todd W. Overman, Cory T. Seiner, Brienne N. Strivens, Jonathan E. TI Measurement background and the sediment age-dating reach of Si-32 SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Age dating; Low-background beta detection; Low-background materials; Sediment geochronology; Sedimentary reconstruction; Si-32 ID LAKE-SEDIMENTS; PUGET-SOUND; INPUTS; RATES; 20TH-CENTURY; SIGNATURES; METALS; AMS AB Detector sensitivity and purification challenges have limited published Si-32 sediment dating studies. The cosmogenic isotope Si-32 can fill the sediment geochronology gap between Pb-210 (< 150 years) and C-14 (> 1000 years). Targeting this age range can provide geochronological reconstructions of paleoindicators that identify recent human and climate-induced shifts in coastal areas. We are preparing detectors and kilogram-scale sample preparation techniques for such a study of Puget Sound sediments. This work considers the impact of background on counting time and Si-32 age-dating reach. Design and performance of new low-background, gas-proportional beta counters to measure Si-32 (via P-32) are discussed. C1 [Keillor, Martin E.; Aalseth, Craig E.; Arrigo, Leah M.; Cloutier, Janet M.; Eiden, Gregory C.; Fast, James E.; Finch, Zachary S.; Hossbach, Todd W.; Overman, Cory T.; Seiner, Brienne N.] Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. [Brandenberger, Jill M.; Gill, Gary A.; Strivens, Jonathan E.] Pacific NW Natl Lab, 1529 West Sequim Bay Rd, Sequim, WA 98382 USA. RP Keillor, ME (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. EM martin.keillor@pnnl.gov NR 26 TC 1 Z9 1 U1 1 U2 3 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2313 EP 2319 DI 10.1007/s10967-015-4592-5 PG 7 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900117 ER PT J AU Metz, LA Friese, JI Finn, EC Greenwood, LR Hines, CC King, MD Wall, DE AF Metz, L. A. Friese, J. I. Finn, E. C. Greenwood, L. R. Hines, C. C. King, M. D. Wall, D. E. TI Fission products measured from highly-enriched uranium irradiated under (B4C)-B-10 in a research reactor SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Fission product yields; Spectral tailoring; Boron carbide; Radiochemical separations ID SPECTRUM; YIELDS AB Prior work has demonstrated the use of a natural B4C capsule for spectral-tailoring in a mixed spectrum reactor as an alternate and complementary method to critical assemblies for performing nuclear data measurements at near U-235 fission-energy neutron spectrum. Previous fission product measurements showed that the neutron spectrum achievable with natural B4C was not as hard as what can be achieved with critical assemblies. New measurements performed with the Washington State University TRIGA reactor using a B4C capsule 96 % enriched in B-10 resulted in a neutron spectrum very similar to a critical assembly and a pure U-235 fission spectrum. Fission product yields measured following an irradiation of a sample with this new method and subsequent radiochemical separations are presented here. C1 [Metz, L. A.; Friese, J. I.; Finn, E. C.; Greenwood, L. R.] Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. [Hines, C. C.; King, M. D.; Wall, D. E.] Washington State Univ, Nucl Radiat Ctr, Dodgen Res Facil, Pullman, WA 99164 USA. RP Metz, LA (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. EM lori.metz@pnnl.gov RI Greenwood, Lawrence/H-9539-2016 OI Greenwood, Lawrence/0000-0001-6563-0650 NR 8 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2321 EP 2326 DI 10.1007/s10967-015-4437-2 PG 6 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900118 ER PT J AU Rim, JH Armenta, CE Gonzales, ER Uuml;nlu, K Peterson, DS AF Rim, Jung H. Armenta, Claudine E. Gonzales, Edward R. Uenlue, Kenan Peterson, Dominic S. TI Evaluating bis(2-ethylhexyl) methanediphosphonic acid (H2DEH[MDP]) based polymer ligand film (PLF) for plutonium and uranium extraction SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE H2DEH[MDP]; PLF; Plutonium; Uranium; Extraction; Actinide ID ALPHA-SPECTROMETRY; NUCLEAR FORENSICS; THIN-FILMS; MEMBRANE AB This paper describes a new analyte extraction medium called polymer ligand film (PLF) that was developed to rapidly extract radionuclides. PLF is a polymer medium with ligands incorporated in its matrix that selectively and quickly extracts analytes. The main focus of the new technique is to shorten and simplify the procedure for chemically isolating radionuclides for determination through alpha spectroscopy. The PLF system was effective for plutonium and uranium extraction. The PLF was capable of co-extracting or selectively extracting plutonium over uranium depending on the PLF composition. The PLF and electrodeposited samples had similar alpha spectra resolutions. C1 [Rim, Jung H.; Armenta, Claudine E.; Gonzales, Edward R.] Los Alamos Natl Lab, Div Chem, POB 1663, Los Alamos, NM 87545 USA. [Uenlue, Kenan] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16802 USA. [Peterson, Dominic S.] Los Alamos Natl Lab, Div Mat Sci & Technol, POB 1663, Los Alamos, NM 87545 USA. RP Peterson, DS (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, POB 1663, Los Alamos, NM 87545 USA. EM dominicp@lanl.gov RI Rim, Jung/J-5150-2015; OI Rim, Jung/0000-0002-9081-0917; Peterson, Dominic/0000-0001-8244-565X NR 23 TC 0 Z9 0 U1 6 U2 10 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2327 EP 2332 DI 10.1007/s10967-015-4444-3 PG 6 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900119 ER PT J AU McIntyre, JI Schrom, BT Cooper, MW Prinke, AM Suckow, TJ Ringbom, A Warren, GA AF McIntyre, J. I. Schrom, B. T. Cooper, M. W. Prinke, A. M. Suckow, T. J. Ringbom, A. Warren, G. A. TI A program to generate simulated radioxenon beta-gamma data for concentration verification and validation and training exercises SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Radioxenon analysis; IDC; Custom datasets; OSI; IMS ID SYSTEM; XENON; DETECTOR; XE-133M; RATIOS AB PNNL developed a beta-gamma simulator (BGSim) that incorporated GEANT-modeled data sets from radioxenon decay chains, as well as functionality to use nuclear detector-acquired data sets to create new beta-gamma spectra with varying amounts of background, Xe-133, Xe-131m, Xe-133m, Xe-135, and Rn-222 and its decay products. After BGSim was developed, additional uses began to be identified for the program output: training sets of two-dimensional spectra for data analysts at the IDC and other NDC, and spectra for exercises such as the Integrated Field Exercise 2014 held in Jordan at the Dead Sea. C1 [McIntyre, J. I.; Schrom, B. T.; Cooper, M. W.; Prinke, A. M.; Suckow, T. J.; Warren, G. A.] Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. [Ringbom, A.] Swedish Def Res Agcy FOI, Stockholm, Sweden. RP McIntyre, JI (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. EM justin.mcintyre@pnnl.gov RI McIntyre, Justin/P-1346-2014 OI McIntyre, Justin/0000-0002-3706-4310 NR 28 TC 0 Z9 0 U1 2 U2 3 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2381 EP 2387 DI 10.1007/s10967-015-4620-5 PG 7 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900126 ER PT J AU Davydov, J Dion, H LaMont, S Hutcheon, I Robel, M AF Davydov, Jerry Dion, Heather LaMont, Stephen Hutcheon, Ian Robel, Martin TI Leveraging existing information for use in a National Nuclear Forensics Library (NNFL) SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE National Nuclear Forensics Library (NNFL); Nuclear material registries; Nuclear enterprise records AB A National Nuclear Forensics Library (NNFL) assists a State to assess whether nuclear material encountered out of regulatory control is of domestic or international origin. By leveraging nuclear material registries, nuclear enterprise records, and safeguards accountancy information, as well as existing domestic technical capability and subject-matter domain expertise, states can better assess the effort required for setting up an NNFL. States who are largely recipients of nuclear and radiological materials and have no internal production capabilities may create an NNFL that relies on existing information rather than carry out advanced analyses on domestic materials. C1 [Davydov, Jerry; Dion, Heather] Natl Nucl Secur Adm, Nucl Smuggling Detect & Deterrence Program, 1000 Independence Ave SW, Washington, DC 20585 USA. [LaMont, Stephen] Nucl Mat Informat Program, Dept Energy, 1000 Independence Ave SW, Washington, DC 20585 USA. [Hutcheon, Ian; Robel, Martin] Lawrence Livermore Natl Lab, Glenn Seaborg Inst, 7000 East Ave, Livermore, CA 94550 USA. RP Davydov, J (reprint author), Natl Nucl Secur Adm, Nucl Smuggling Detect & Deterrence Program, 1000 Independence Ave SW, Washington, DC 20585 USA. EM jerry.davydov@nnsa.doe.gov; heather.dion@nnsa.doe.gov; stephen.lamont@in.doe.gov; hutcheon1@llnl.gov; robel1@llnl.gov NR 5 TC 0 Z9 0 U1 6 U2 7 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2389 EP 2395 DI 10.1007/s10967-015-4627-y PG 7 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900127 ER PT J AU Lowrey, JD Eslinger, PW Miley, HS AF Lowrey, Justin D. Eslinger, Paul W. Miley, Harry S. TI Future xenon system operational parameter optimization SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE CTBT; IMS; Radionuclide detection; Xenon; Particulate; Sample duration ID ISOTOPE PRODUCTION FACILITIES AB Any atmospheric monitoring network will have practical limitations in the density of its sampling stations. The classical approach to network optimization has been to have 12 or 24-h integration of air samples at the highest station density possible to improve minimum detectable concentrations. The authors present here considerations on optimizing sampler integration time to make the best use of any network and maximize the likelihood of collecting quality samples at any given location. In particular, this work makes the case that shorter duration sample integration (i.e. < 12 h) enhances critical isotopic information and improves the source location capability of a radionuclide network, or even just one station. C1 [Lowrey, Justin D.; Eslinger, Paul W.; Miley, Harry S.] Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. RP Lowrey, JD (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. EM justin.lowrey@pnnl.gov NR 12 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2427 EP 2432 DI 10.1007/s10967-015-4553-z PG 6 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900133 ER PT J AU Lowrey, JD Eslinger, PW Haas, DA Miley, HS AF Lowrey, Justin D. Eslinger, Paul W. Haas, Derek A. Miley, Harry S. TI A consideration of radionuclide particulate resuspension as a verification tool in the CTBT On-Site Inspection verification component SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE CTBT; OSI; On-site inspection; RASA; Treaty verification; Particulate resuspension; Radionuclide detection; Nuclear signature AB A considerable amount of radioactivity could leak from an underground nuclear test at levels easily detectable by one or more of the radiological methods available for on-site inspection, even if the event does not immediately result in gas or particulate debris reaching stations of the International Monitoring System, of the Comprehensive Nuclear-Test-Ban Treaty. This work presents a feasibility study showing that winds or human activity can resuspend surface debris in quantities that could be detected using high-volume aerosol samplers outside an established restricted area and subsequent measurement in a Base of Operations laboratory. C1 [Lowrey, Justin D.; Eslinger, Paul W.; Haas, Derek A.; Miley, Harry S.] Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. RP Lowrey, JD (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. EM justin.lowrey@pnnl.gov NR 9 TC 1 Z9 1 U1 1 U2 1 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2433 EP 2437 DI 10.1007/s10967-015-4554-y PG 5 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900134 ER PT J AU Lowrey, JD Biegalski, SR Bowyer, TW Haas, DA Hayes, JC AF Lowrey, Justin D. Biegalski, Steven R. Bowyer, Theodore W. Haas, Derek A. Hayes, James C. TI Consideration of impact of atmospheric intrusion in subsurface sampling for investigation of suspected underground nuclear explosions SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE CTBT; On site inspection; Radionuclide detection; Nuclear signature; Xenon; Argon ID RADIOXENON SIGNATURES; TRANSPORT AB Radioactive noble gases radioxenon and radioargon constitute the primary smoking gun of an underground nuclear explosion. The aim of subsurface sampling of soil gas as part of an on-site inspection (OSI) is to search for evidence of a suspected underground nuclear event. It has been hypothesized that atmospheric gas can disturb soil gas concentrations and therefore potentially add to problems in civilian source discrimination verifying treaty compliance under the comprehensive nuclear-test-ban treaty. This work describes a study of intrusion of atmospheric air into the subsurface and its potential impact on an OSI using results of simulations from the underground transport of environmental xenon (UTEX) model. C1 [Lowrey, Justin D.; Bowyer, Theodore W.; Haas, Derek A.; Hayes, James C.] Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. [Biegalski, Steven R.] Univ Texas Austin, Nucl Engn Teaching Lab, 10100 Burnet Rd,Bldg 159, Austin, TX 78758 USA. RP Lowrey, JD (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. EM justin.lowrey@pnnl.gov NR 9 TC 1 Z9 1 U1 4 U2 5 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2439 EP 2444 DI 10.1007/s10967-015-4462-1 PG 6 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900135 ER PT J AU Mezyk, SP Mincher, BJ Dhiman, SB Layne, B Wishart, JF AF Mezyk, Stephen P. Mincher, Bruce J. Dhiman, Surajdevprakash B. Layne, Bobby Wishart, James F. TI The role of organic solvent radical cations in separations ligand degradation SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Dodecane radical cation; ps pulse radiolysis; CMPO; TODGA; Acid contact ID GAMMA-RADIOLYSIS; ESI-MS; EXTRACTION; CMPO; ALPHA; OXIDE AB The dodecane radical cation reaction rate constant with CMPO was measured using ps electron pulse radiolysis/absorption spectroscopy as k = (1.30 +/- A 0.11) x 10(10) M(-1)s(-1) in dodecane/0.10 M CH2Cl2 solution. No reactivity increase occurred when these solutions were pre-contacted with nitric acid, similar to the behavior observed for TODGA. To corroborate these kinetic data with steady-state radiolysis measurements, where acid pre-contacted CMPO showed significantly less degradation, it is proposed that the dodecane radical cation always reacts directly with TODGA, but for CMPO the charge-transfer occurs with the CMPO center dot HNO3 complex formed in the acid contacted solvent. C1 [Mezyk, Stephen P.] Calif State Univ Long Beach, Dept Chem & Biochem, 1250 N Bellflower Blvd, Long Beach, CA 90840 USA. [Mincher, Bruce J.] Idaho Natl Lab, Idaho Falls, ID 83415 USA. [Dhiman, Surajdevprakash B.; Layne, Bobby; Wishart, James F.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. RP Mezyk, SP (reprint author), Calif State Univ Long Beach, Dept Chem & Biochem, 1250 N Bellflower Blvd, Long Beach, CA 90840 USA. EM Stephen.Mezyk@csulb.edu RI Wishart, James/L-6303-2013; Mincher, Bruce/C-7758-2017 OI Wishart, James/0000-0002-0488-7636; NR 18 TC 0 Z9 0 U1 3 U2 10 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2445 EP 2449 DI 10.1007/s10967-015-4582-7 PG 5 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900136 ER PT J AU Finch, ZS Seiner, BN Arrigo, LM Strivens, JE Keillor, ME Hossbach, TW Myers, AW Gill, GA AF Finch, Z. S. Seiner, B. N. Arrigo, L. M. Strivens, J. E. Keillor, M. E. Hossbach, T. W. Myers, A. W. Gill, G. A. TI Toward sufficient reduction of radio-impurities for Si-32 sediment age dating SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Sediment dating; Low background gamma spectroscopy; Radiochemical purification ID LAKE-SEDIMENTS; PUGET-SOUND; RATES; P-33; RAINWATER; SAMPLES; METALS; INPUTS AB This project is focused on developing a geochronology tool enabling age dating of coastal marine sediments in the 100-1000 year age range. The technique employs the Si-32/P-32 radio-chronometer with an ultra-low-background gas proportional beta detector with a background count rate approaching 10 counts per day (cpd), which will require significant decontamination of radiogenic nuclides present in the original sediment samples. This paper describes the multiple physical and chemical separation methods employed to maintain a high final chemical yield of P while reducing the radiogenic contributions. The final purified P-32 samples had, on average 100 +/- A 7 % chemical yields with no quantifiable gamma emissions present. C1 [Finch, Z. S.; Seiner, B. N.; Arrigo, L. M.; Keillor, M. E.; Hossbach, T. W.; Myers, A. W.] Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. [Strivens, J. E.; Gill, G. A.] Pacific NW Natl Lab, 1529 West Sequim Bay Rd, Sequim, WA 98382 USA. RP Finch, ZS (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. EM zach.finch@pnnl.gov NR 21 TC 0 Z9 0 U1 3 U2 3 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2451 EP 2458 DI 10.1007/s10967-015-4651-y PG 8 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900137 ER PT J AU Yoho, M Porterfield, DR Landsberger, S AF Yoho, Michael Porterfield, Donivan R. Landsberger, Sheldon TI Quality assurance of temporal variability of natural decay chain and neutron induced background for low-level NORM analysis SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE NORM; Neutron; Background; Quality assurance; HPGe ID HPGE; DETECTOR; SENSITIVITY; SPECTRA; LAYER AB Twenty-one high purity germanium (HPGe) background spectra were collected over 2 years at Los Alamos National Laboratory. A quality assurance methodology was developed to monitor spectral background levels from thermal and fast neutron flux levels and naturally occurring radioactive material decay series radionuclides. U-238 decay products above Rn-222 demonstrated minimal temporal variability beyond that expected from counting statistics. U-238 and Th-232 progeny below Rn gas displayed at most twice the expected variability. Further, an analysis of the 139 keV Ge-74(n, gamma) and 691 keV Ge-72(n, n') spectral features demonstrated temporal stability for both thermal and fast neutron fluxes. C1 [Yoho, Michael; Landsberger, Sheldon] Univ Texas Austin, Dept Mech Engn, Nucl Engn Teaching Lab, Nucl Engn Program, Pickle Res Campus,R-9000, Austin, TX 78712 USA. [Porterfield, Donivan R.] Los Alamos Natl Lab, Bikini Atoll Rd SM 30,MS G740, Los Alamos, NM 87545 USA. RP Landsberger, S (reprint author), Univ Texas Austin, Dept Mech Engn, Nucl Engn Teaching Lab, Nucl Engn Program, Pickle Res Campus,R-9000, Austin, TX 78712 USA. EM s.landsberger@mail.utexas.edu NR 14 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2459 EP 2463 DI 10.1007/s10967-015-4467-9 PG 5 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900138 ER PT J AU Roman, AR Bond, EM AF Roman, Audrey R. Bond, Evelyn M. TI A new method for separating first row transition metals and actinides from synthetic melt glass SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Extraction chromatography; Separation; Urban debris; Melt glass; Transition metals; DGA ID CYCLOTRON PRODUCTION; EXTRACTION; SAMPLES; RESINS AB A new method was developed for separating Co, Fe, and Sc from complex debris matrices using the extraction chromatography resin DGA. The activation products Co-58, Mn-54, and Sc-46 were used to characterize the separation of the synthetic melt glass solutions. In the separation scheme that was developed, Au, Co, Cu, Fe, Sc, and Ti were separated from the rest of the sample constituents. In this paper, the synthetic melt glass separation method, efficiency, recoveries, and the length of procedure will be discussed. Batch contact adsorption studies for Na and Sc for DGA resin are discussed as well. C1 [Roman, Audrey R.; Bond, Evelyn M.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87544 USA. RP Roman, AR (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87544 USA. EM aroman@lanl.gov OI Bond, Evelyn/0000-0001-7335-4086 NR 18 TC 0 Z9 0 U1 1 U2 6 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2471 EP 2478 DI 10.1007/s10967-016-4695-7 PG 8 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900140 ER PT J AU Morrison, SS Seiner, BN Eggemeyer, TA Haney, MM Hines, CC King, MD Metz, LA Morley, SM Uhnak, NE Wall, DE Zhang, ZC Clark, SB AF Morrison, Samuel S. Seiner, Brienne N. Eggemeyer, Tere A. Haney, Morgan M. Hines, C. Corey King, Mathew D. Metz, Lori A. Morley, Shannon M. Uhnak, Nic E. Wall, Donald E. Zhang, Zhicheng Clark, Sue B. TI A chemical separation procedure using ionic liquid extraction for Fe-59 and Fe-55 quantification SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Sequential separation; Fission product; Activation product; Low-energy photon spectroscopy ID SAMPLES; PRECONCENTRATION; ACTINIDES AB Quantifying the iron (Fe) isotopes Fe-55 and Fe-59 radiometrically can be difficult due to emission interferences or high spectral backgrounds in the presence of other activation products or fission products. The purpose of this work was to demonstrate a separation procedure for Fe activation product analysis for complex samples that contain either activated soil components or freshly produced fission products generated from HEU. The developed procedure herein described succesfully allowed for quantitative analysis of both Fe-59 (by gamma spectroscopy) and Fe-55 (by low-energy photon spectroscopy) with greater than 90 % Fe recovery. C1 [Morrison, Samuel S.; Seiner, Brienne N.; Eggemeyer, Tere A.; Haney, Morgan M.; Metz, Lori A.; Morley, Shannon M.; Uhnak, Nic E.; Clark, Sue B.] Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99354 USA. [Morrison, Samuel S.; Zhang, Zhicheng; Clark, Sue B.] Washington State Univ, Dept Chem, POB 644630, Pullman, WA 99164 USA. [Hines, C. Corey; King, Mathew D.; Wall, Donald E.] Washington State Univ, Nucl Radiat Ctr, Pullman, WA 99164 USA. RP Seiner, BN (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99354 USA. EM Brienne.Seiner@pnnl.gov NR 20 TC 1 Z9 1 U1 2 U2 13 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2479 EP 2485 DI 10.1007/s10967-015-4403-z PG 7 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900141 ER PT J AU Isselhardt, BH Savina, MR Kucher, A Gates, SD Knight, KB Hutcheon, ID AF Isselhardt, B. H. Savina, M. R. Kucher, A. Gates, S. D. Knight, K. B. Hutcheon, I. D. TI Improved precision and accuracy in quantifying plutonium isotope ratios by RIMS SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Resonance ionization mass spectrometry; Nuclear forensics; Plutonium; Isotope ratios; Laser postionization ID IONIZATION MASS-SPECTROMETRY; RESONANCE IONIZATION; ULTRATRACE ANALYSIS; ICP-MS; SAMPLES; URANIUM AB Resonance ionization mass spectrometry (RIMS) holds the promise of rapid, isobar-free quantification of actinide isotope ratios in as-received materials (i.e. not chemically purified). Recent progress in achieving this potential using two Pu test materials is presented. RIMS measurements were conducted multiple times over a period of two months on two different Pu solutions deposited on metal surfaces. Measurements were bracketed with a Pu isotopic standard, and yielded absolute accuracies of the measured Pu-240/Pu-239 ratios of 0.7 and 0.58 %, with precisions (95 % confidence intervals) of 1.49 and 0.91 %. The minor isotope Pu-238 was also quantified despite the presence of a significant quantity of U-238 in the samples. C1 [Isselhardt, B. H.; Savina, M. R.; Kucher, A.; Gates, S. D.; Knight, K. B.; Hutcheon, I. D.] Lawrence Livermore Natl Lab, 7000 East Ave,L-231,POB 808, Livermore, CA 94551 USA. [Savina, M. R.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Isselhardt, BH (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave,L-231,POB 808, Livermore, CA 94551 USA. EM isselhardt1@llnl.gov NR 17 TC 0 Z9 0 U1 6 U2 9 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2487 EP 2494 DI 10.1007/s10967-015-4393-x PG 8 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900142 ER PT J AU Douglas, M Bernacki, BE Erchinger, JL Finn, EC Fuller, ES Hoppe, EW Keillor, ME Morley, SM Mullen, CA Orrell, JL Panisko, ME Warren, GA Wright, ME AF Douglas, Matthew Bernacki, Bruce E. Erchinger, Jennifer L. Finn, Erin C. Fuller, Erin S. Hoppe, Eric W. Keillor, Martin E. Morley, Shannon M. Mullen, Crystal A. Orrell, John L. Panisko, Mark E. Warren, Glen A. Wright, Michael E. TI Liquid scintillation counting of environmental radionuclides: a review of the impact of background reduction SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Liquid scintillation counter; Low background; Tritium; Strontium; Actinium ID EXTRACTION CHROMATOGRAPHY; ELECTROLYTIC ENRICHMENT; TRITIUM; SAMPLES; SR-90; WATER; AC-227; RADIOSTRONTIUM; VALIDATION; PACIFIC AB Liquid scintillation counting (LSC) supports a range of environmental science measurements. At Pacific Northwest National Laboratory, we are constructing an LSC system with an expected background reduction of 10-100 relative to values reported in the literature. In this paper, a number of current measurement applications of LSC have been considered with an emphasis on determining which aspects of such measurements would gain the greatest benefit: improved minimum detectable activity (MDA), reduction in sample size, and reduction in total analysis time. C1 [Douglas, Matthew; Bernacki, Bruce E.; Erchinger, Jennifer L.; Finn, Erin C.; Fuller, Erin S.; Hoppe, Eric W.; Keillor, Martin E.; Morley, Shannon M.; Mullen, Crystal A.; Orrell, John L.; Panisko, Mark E.; Warren, Glen A.; Wright, Michael E.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Erchinger, Jennifer L.] Texas A&M Univ, College Stn, TX 77840 USA. RP Douglas, M (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM matthew.douglas@pnnl.gov RI Orrell, John/E-9313-2015; OI Orrell, John/0000-0001-7968-4051; Douglas, Matthew/0000-0001-9708-1780 NR 35 TC 1 Z9 1 U1 4 U2 8 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2495 EP 2504 DI 10.1007/s10967-015-4512-8 PG 10 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900143 ER PT J AU Inn, KGW Hutchinson, JMR Kelly, WR Greenberg, R Norris, A Krey, P Feiner, MS Fisenne, E Popplewell, DS Gladney, E Beasley, T Huh, CA Percival, DR AF Inn, Kenneth G. W. Hutchinson, J. M. Robin Kelly, William R. Greenberg, Robert Norris, A. Krey, Phillip Feiner, Melvin S. Fisenne, E. Popplewell, Donald S. Gladney, Ernest Beasley, Thomas Huh, C. A. Percival, Donald R. TI Analysis of U and Th in soils and sediments B-Why do we sometimes get the WRONG RESULT? SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Uranium; Discrepancy; Standard reference material; Acid-resistant minerals; Certified value ID STANDARD REFERENCE MATERIAL; BONE ASH STANDARD; ACTINIDES; URANIUM AB In 1978, the National Bureau of Standards began a program to develop environmental-level natural matrix radionuclide Standard Reference Materials for the evaluation of analytical methods. A customer reported a -15 % difference between their value and the certified uranium massic concentration in SRM 4353 (Rocky Flats Soil B I). This report prompted an investigation using several independent methods to confirm the certified uranium value. Investigation indicated the discrepancy to be due to a highly insoluble minor mineral fraction that contained high concentrations of uranium. The suspect mineral, zircon, is widespread in soils and sediments and represents an analytical complication. C1 [Inn, Kenneth G. W.] K&E Inn Ovat, 91-1329 Kuanoo St, Ewa Beach, HI 96706 USA. [Hutchinson, J. M. Robin; Kelly, William R.; Greenberg, Robert; Norris, A.] Natl Inst Stand & Technol, Gaithersburg, MD 20899 USA. [Krey, Phillip; Feiner, Melvin S.; Fisenne, E.] US DOE, Environm Measurements Lab, New York, NY 10014 USA. [Popplewell, Donald S.] Natl Radiol Protect Board, Didcot OX11 0RQ, Oxon, England. [Gladney, Ernest] Los Alamos Natl Lab, Los Alamos, NM USA. [Beasley, Thomas; Huh, C. A.] Oregon State Univ, Corvallas, OR USA. [Percival, Donald R.] Radiol & Environm Sci Lab, Idaho Falls, ID USA. RP Inn, KGW (reprint author), K&E Inn Ovat, 91-1329 Kuanoo St, Ewa Beach, HI 96706 USA. EM kgenwahinn@gmail.com NR 13 TC 1 Z9 1 U1 1 U2 2 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2513 EP 2520 DI 10.1007/s10967-015-4566-7 PG 8 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900146 ER PT J AU Inn, KGW LaMont, S Jerome, S Essex, R Johnson, CM Morrison, J Frechou, C Branger, T Dion, H AF Inn, Kenneth G. W. LaMont, Stephen Jerome, Simon Essex, Richard Johnson, Charles M., Jr. Morrison, Jeffrey Frechou, Carole Branger, Thierry Dion, Heather TI Roadmap for radioanalytical reference and performance evaluation materials for current and emerging issues SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Certified reference materials; Performance evaluation materials; Natural-matrix; Radionuclide; Blueprint; Roadmap AB Reference materials are fundamental tools for radiochemistry measurements laboratories to establish and evaluate analytical methods, test measurement capabilities, quantify radionuclides, compare analytical results, and establish legal confidence defensibility in measurement results. Over the past decades the focus of low-level environmental reference material producers have adapted to evolving national and international priorities and needs. This document provides a Roadmap of high priority current and future low-level radionuclide Certified Reference and Performance Evaluation Materials that subject-matter experts have identified at NIST and other public workshops (Blueprints) as crucial to metrologists and program directors to address national and international issues. C1 [Inn, Kenneth G. W.] K&E Innovat, Ewa Beach, HI 96706 USA. [LaMont, Stephen; Dion, Heather] Dept Energy, Washington, DC USA. [LaMont, Stephen; Dion, Heather] Los Alamos Natl Lab, Los Alamos, NM USA. [Jerome, Simon] Natl Phys Lab, Teddington, Middx, England. [Essex, Richard] Natl Inst Stand & Technol, Gaithersburg, MD 20899 USA. [Johnson, Charles M., Jr.] Dept Def, Huntsville, AL USA. [Morrison, Jeffrey] Dept Homeland Secur, Washington, DC USA. [Frechou, Carole; Branger, Thierry] Lab Natl Henri Becquerel, Gif Sur Yvette, France. RP Inn, KGW (reprint author), K&E Innovat, Ewa Beach, HI 96706 USA. EM keinn@verizon.net NR 16 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2529 EP 2538 DI 10.1007/s10967-016-4694-8 PG 10 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900148 ER PT J AU Mincher, BJ Wai, CM Fox, RV Baek, DL Yen, C Case, ME AF Mincher, Bruce J. Wai, Chien M. Fox, Robert V. Baek, Donna L. Yen, Clive Case, Mary E. TI The separation of lanthanides and actinides in supercritical fluid carbon dioxide SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Actinides; Carbon dioxide; Fuel cycle; Lanthanides; Separations; Supercritical fluid ID EXTRACTION; URANIUM; METAL; TRIBUTYLPHOSPHATE; MIXTURE; COMPLEX; OXIDES AB Supercritical fluid carbon dioxide presents an attractive alternative to conventional solvents for recovery of the actinides and lanthanides. Carbon dioxide is a good solvent for fluorine and phosphate-containing ligands, including the traditional tributylphosphate ligand used in process-scale uranium separations. Actinide and lanthanide oxides may even be directly dissolved in carbon dioxide containing the complexes formed between these ligands and mineral acids, obviating the need for large volumes of acids for leaching and dissolution, and the corresponding organic liquid-liquid solvent extraction solutions. Examples of the application of this novel technology for actinide and lanthanide separations are presented. C1 [Mincher, Bruce J.; Fox, Robert V.; Baek, Donna L.; Case, Mary E.] Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA. [Wai, Chien M.; Yen, Clive; Case, Mary E.] Univ Idaho, Moscow, ID 83844 USA. RP Mincher, BJ (reprint author), Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA. EM bruce.mincher@inl.gov RI Mincher, Bruce/C-7758-2017 NR 13 TC 3 Z9 3 U1 6 U2 15 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2543 EP 2547 DI 10.1007/s10967-015-4576-5 PG 5 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900150 ER PT J AU Houghton, TP Mcgrath, CA Hague, RK Eisenmenger, JG Robinson, TA AF Houghton, T. P. Mcgrath, C. A. Hague, R. K. Eisenmenger, J. G. Robinson, T. A. TI Isolation and purification of the xenon fraction of Cf-252 spontaneous fission products for the production of radioactive xenon calibration standards SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Radioactive gas; Radioactive standards; Spontaneous fission; Gas chromatography; Radioactive xenon AB Idaho National Laboratory (INL) produces Xe-135, Xe-133m, Xe-133, and Xe-131m standards for the calibration and testing of the collection equipment and analytical techniques used to monitor radioactive xenon emissions. At INL, xenon is produced and collected as one of several spontaneous fission products from a Cf-252 source in a stagnant volume of pressurized helium. Solids are separated from gases by sintered steel filtration. Further chromatographic purification of the fission gases separates the xenon fraction for selective collection. An explanation of gas system, separation, and purification is presented. Xe-135 and Xe-133 activity ratio adjustments are explained. C1 [Houghton, T. P.] Idaho Natl Lab, MS 2203,POB 1625, Idaho Falls, ID 83415 USA. [Mcgrath, C. A.] Idaho State Univ, RISE Complex,1999 Alvin Ricken Dr, Pocatello, ID 83201 USA. [Hague, R. K.; Eisenmenger, J. G.] Idaho Natl Lab, MS 3520,POB 1625, Idaho Falls, ID 83415 USA. [Robinson, T. A.] Idaho Natl Lab, MS 3740,POB 1625, Idaho Falls, ID 83415 USA. RP Houghton, TP (reprint author), Idaho Natl Lab, MS 2203,POB 1625, Idaho Falls, ID 83415 USA. EM tracy.houghton@inl.gov NR 6 TC 0 Z9 0 U1 6 U2 6 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2557 EP 2562 DI 10.1007/s10967-015-4507-5 PG 6 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900152 ER PT J AU Herman, S Hoffman, K Lavelle, K Trauth, A LaMont, SP Hamilton, T Glover, SE Connick, W Spitz, H AF Herman, S. Hoffman, K. Lavelle, K. Trauth, A. LaMont, S. P. Hamilton, T. Glover, S. E. Connick, W. Spitz, H. TI Gamma spectroscopy analysis of archived Marshall Island soil samples SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Marshall Islands; Gamma spectrometry; Archival soil samples AB Four samples of archival Marshall Islands soil were subjected to non-destructive, broad energy (17 keV-2.61 MeV) gamma-ray spectrometry analysis using a series of different high-resolution germanium detectors. These archival samples were collected in 1967 from different locations on Bikini Atoll and were contaminated with a range of fission and activation products, and other nuclear material from multiple weapons tests. Unlike samples collected recently, these samples have been stored in sealed containers and have been unaffected by approximately 50 years of weathering. Initial results show that the samples contained measurable but proportionally different concentrations of plutonium, Am-241, and Cs-137, and Co-60. C1 [Herman, S.; Hoffman, K.; Lavelle, K.; Trauth, A.; LaMont, S. P.; Glover, S. E.; Connick, W.; Spitz, H.] Univ Cincinnati, 2600 Clifton Ave, Cincinnati, OH USA. [LaMont, S. P.] Los Alamos Natl Lab, Bikini Atoll Rd,SM 30, Los Alamos, NM USA. [Hamilton, T.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA USA. RP Herman, S (reprint author), Univ Cincinnati, 2600 Clifton Ave, Cincinnati, OH USA. EM hermansm@mail.uc.edu NR 4 TC 0 Z9 0 U1 2 U2 3 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2563 EP 2566 DI 10.1007/s10967-015-4585-4 PG 4 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900153 ER PT J AU Noyes, KL Gregory, SJ Springer, KW Haney, MM Lucas, DD AF Noyes, K. L. Gregory, S. J. Springer, K. W. Haney, M. M. Lucas, D. D. TI Isotopic analysis of plutonium impurity in neptunium target SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Plutonium; Neptunium; Separation; TIMS AB Recently a Np-237 target (26 mg) was analyzed for trace Pu isotopes (approximately 300 ppb). This work describes the chemistry required for a Np/Pu separation sufficient for Thermal Ionization Mass Spectrometry (TIMS), as well as the Pu purification from other potential contaminants. A point source was prepared from the purified Pu fraction and the atom ratios were measured via TIMS. The Pu isotopics provide a picture of the Np target's irradiation history, which will also be discussed. C1 [Noyes, K. L.; Gregory, S. J.; Springer, K. W.; Haney, M. M.; Lucas, D. D.] Pacific NW Natl Lab, POB 999,MSIN J4-75, Richland, WA 99352 USA. RP Noyes, KL (reprint author), Pacific NW Natl Lab, POB 999,MSIN J4-75, Richland, WA 99352 USA. EM Karan.Noyes@pnnl.gov OI Gregory, Stephanie/0000-0001-9952-0388 NR 6 TC 0 Z9 0 U1 3 U2 3 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2567 EP 2570 DI 10.1007/s10967-016-4696-6 PG 4 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900154 ER PT J AU Mathews, M LaFerriere, BD Pederson, LR Hoppe, EW AF Mathews, Martin LaFerriere, B. D. Pederson, L. R. Hoppe, E. W. TI Plating of iridium for use as high purity electrodes in the assay of ultrapure copper SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Iridium; Electrodeposition; Oxidation; Copper assay; ICPMS; Majorana ID THIN-FILMS; OXIDE; DEPOSITION; RHODIUM AB Fabrication of high-purity iridium electrodes using electrochemical deposition was performed to produce anodes used to assay ultrapure copper for extremely low uranium and thorium contamination primarily in support of the Majorana collaboration. High-purity iridium was deposited using a low current density under a constant voltage to produce a smooth film over a micron thick. The current efficiency was 23 % using an electrolyte of 40 mM IrCl3 center dot 4H(2)O, and H2SO4 employing polished iridium wires as electrodes at an elevated temperature of 80 A degrees C. The electrodes can be converted to iridium oxide with different oxidation states by heating them in air for various periods. C1 [Mathews, Martin; LaFerriere, B. D.; Pederson, L. R.; Hoppe, E. W.] Pacific NW Natl Lab, 902 Battelle Blvd, Richland, WA 99352 USA. RP Hoppe, EW (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd, Richland, WA 99352 USA. EM eric.hoppe@pnnl.gov NR 21 TC 0 Z9 0 U1 4 U2 4 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2577 EP 2585 DI 10.1007/s10967-016-4697-5 PG 9 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900156 ER PT J AU Krichinsky, A Giaquinto, J Canaan, D AF Krichinsky, Alan Giaquinto, Joe Canaan, Doug TI Preserving high-purity U-233 SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE U-233; U-233 certified reference material; U-233 CRM; High-purity U-233 preservation AB The MARC X Conference hosted a workshop for the scientific community to communicate needs for high-purity U-233 and its by-products in order to preserve critical items otherwise slated for downblending and disposal. Currently, only small portions of the U.S. holdings of separated U-233 are being preserved. However, many additional kilograms of U-233 (> 97 % pure) still are destined to be disposed, and it is unlikely that this material will ever be replaced due to a lack of operating production capability. Summaries of information conveyed at the workshop and feedback obtained from the scientific community are presented herein. C1 [Krichinsky, Alan] Oak Ridge Natl Lab, Nucl Secur & Isotope Technol Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. [Giaquinto, Joe; Canaan, Doug] Oak Ridge Natl Lab, Div Chem Sci, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. RP Krichinsky, A (reprint author), Oak Ridge Natl Lab, Nucl Secur & Isotope Technol Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM krichinskyam@ornl.gov NR 12 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2587 EP 2592 DI 10.1007/s10967-016-4721-9 PG 6 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900157 ER PT J AU Parsons-Moss, T Jones, S Wang, JX Wu, ZX Uribe, E Zhao, DY Nitsche, H AF Parsons-Moss, Tashi Jones, Stephen Wang, Jinxiu Wu, Zhangxiong Uribe, Eva Zhao, Dongyuan Nitsche, Heino TI Reduction of plutonium in acidic solutions by mesoporous carbons SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Plutonium; Carbon; Mesoporous; Reduction; Redox chemistry ID ELECTROCHEMICAL PROPERTIES; AQUEOUS-SOLUTION; REDOX BEHAVIOR; HUMIC-ACID; SORPTION; URANIUM; HYDROQUINONE; ACTINIDES; FIBER; CMK-3 AB Batch contact experiments with several porous carbon materials showed that carbon solids spontaneously reduce the oxidation state of plutonium in 1-1.5 M acid solutions, without significant adsorption. The final oxidation state and rate of Pu reduction varies with the solution matrix, and also depends on the surface chemistry and surface area of the carbon. It was demonstrated that acidic Pu(VI) solutions can be reduced to Pu(III) by passing through a column of porous carbon particles, offering an easy alternative to electrolysis with a potentiostat. C1 [Parsons-Moss, Tashi; Jones, Stephen; Uribe, Eva; Nitsche, Heino] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Parsons-Moss, Tashi] Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, Livermore, CA 94550 USA. [Wang, Jinxiu; Zhao, Dongyuan] Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China. [Wang, Jinxiu; Zhao, Dongyuan] Fudan Univ, Adv Mat Lab, Shanghai 200433, Peoples R China. [Wu, Zhangxiong] Soochow Univ, Coll Chem Chem Engn & Mat Sci, Sch Chem & Environm Engn, Suzhou 215123, Jiangsu, Peoples R China. [Uribe, Eva; Nitsche, Heino] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA. RP Parsons-Moss, T (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Parsons-Moss, T (reprint author), Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, Livermore, CA 94550 USA. EM parsonsmoss1@llnl.gov RI Zhao, Dongyuan/E-5796-2010; OI Zhao, Dongyuan/0000-0002-1642-2510; Uribe, Eva/0000-0001-7755-2653 NR 38 TC 1 Z9 1 U1 13 U2 31 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2593 EP 2601 DI 10.1007/s10967-015-4647-7 PG 9 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900158 ER PT J AU Olsen, KB Kirkham, RR Woods, VT Haas, DH Hayes, JC Bowyer, TW Mendoza, DP Lowrey, JD Lukins, CD Suarez, RD Humble, PH Ellefson, MD Ripplinger, MD Zhong, L Mitroshkov, AV Aalseth, CE Prinke, AM Mace, EK McIntyre, JI Stewart, TL Mackley, RD Milbrath, BD Emer, DF Biegalski, SR AF Olsen, K. B. Kirkham, R. R. Woods, V. T. Haas, D. H. Hayes, J. C. Bowyer, T. W. Mendoza, D. P. Lowrey, J. D. Lukins, C. D. Suarez, R. D. Humble, P. H. Ellefson, M. D. Ripplinger, M. D. Zhong, L. Mitroshkov, A. V. Aalseth, C. E. Prinke, A. M. Mace, E. K. McIntyre, J. I. Stewart, T. L. Mackley, R. D. Milbrath, B. D. Emer, D. F. Biegalski, S. R. TI Noble gas migration experiment to support the detection of underground nuclear explosions SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE Underground nuclear explosion; Explosion cavity; On-site inspection; Comprehensive Test-Ban Treaty; Noble gas signatures ID SYSTEM; XENON AB A Noble Gas Migration Experiment injected Xe-127, Ar-37, and sulfur hexafluoride into a former underground nuclear explosion shot cavity. These tracer gases were allowed to migrate from the cavity to near-surface and surface sampling locations and were detected in soil gas samples collected using various on-site inspection sampling approaches. Based on this experiment we came to the following conclusions: (1) SF6 was enriched in all of the samples relative to both Ar-37 and Xe-127. (2) There were no significant differences in the Xe-127 to Ar-37 ratio in the samples relative to the ratio injected into the cavity. (3) The migratory behavior of the chemical and radiotracers did not fit typical diffusion modeling scenarios. C1 [Olsen, K. B.; Kirkham, R. R.; Woods, V. T.; Haas, D. H.; Hayes, J. C.; Bowyer, T. W.; Mendoza, D. P.; Lowrey, J. D.; Lukins, C. D.; Suarez, R. D.; Humble, P. H.; Ellefson, M. D.; Ripplinger, M. D.; Zhong, L.; Mitroshkov, A. V.; Aalseth, C. E.; Prinke, A. M.; Mace, E. K.; McIntyre, J. I.; Stewart, T. L.; Mackley, R. D.; Milbrath, B. D.] Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA. [Emer, D. F.] Natl Secur Technol LLC, POB 98521,M-S NLV 101, Las Vegas, NV 89193 USA. [Biegalski, S. R.] Univ Texas Austin, Nucl Engn Teaching Lab, 10100 Burnet Rd Bldg 159, Austin, TX 78758 USA. RP Olsen, KB (reprint author), Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA. EM kb.olsen@pnnl.gov RI McIntyre, Justin/P-1346-2014; Humble, Paul/K-1961-2012 OI McIntyre, Justin/0000-0002-3706-4310; Humble, Paul/0000-0002-2632-6557 NR 16 TC 0 Z9 0 U1 1 U2 8 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2603 EP 2610 DI 10.1007/s10967-015-4639-7 PG 8 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900159 ER PT J AU Miley, HS Haas, DA AF Miley, Harry S. Haas, Derek A. TI Capabilities of an on-site inspection SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article; Proceedings Paper CT 10th International Conference on Methods and Applications of Radioanalytical Chemistry (MARC) CY APR 12-17, 2015 CL Kailua Kona, HI DE On site inspection; CTBT; Radionuclide; Integrated field exercise AB The technical capabilities of a 10-person radionuclide team operating mobile labs and portable equipment against a nuclear anomaly that could be a contained underground nuclear explosion is described. Surveys, including flight, car-borne, and backpack, help locate an area for investigation, then in situ survey and sample collections can identify isotopic anomalies in concentration, location, and ratio. Where surface radionuclides are not evident, sub-surface noble gas (Xe and Ar) collection and mobile lab measurements can detect leakage from even well-contained nuclear tests. The authors will discuss the strategies for using these capabilities and the integration of information from other technical subteams in a 4-week exercise. C1 [Miley, Harry S.; Haas, Derek A.] Pacific NW Natl Lab, Natl Secur Directorate, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. RP Miley, HS (reprint author), Pacific NW Natl Lab, Natl Secur Directorate, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. EM harry.miley@pnnl.gov NR 16 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD MAR PY 2016 VL 307 IS 3 BP 2611 EP 2616 DI 10.1007/s10967-016-4708-6 PG 6 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG1ER UT WOS:000371808900160 ER PT J AU Roberts, B AF Roberts, Brad TI Tailored Options to Deter North Korea and WMD Threats SO KOREAN JOURNAL OF DEFENSE ANALYSIS LA English DT Article AB Tensions on the Korean Peninsula and the security situation of East Asia have been worsening more than ever. Particularly, North Korea's long-range missile launch on February 7, 2016, and subsequent shutdown of the Kaesong Industrial Complex by the ROK government make the possibility of improving inter-Korean relations even more difficult. North Korea claims that the missile launch was a long-range rocket to put a remote-sensing satellite into orbit, but no country has received any signal transmitted from the satellite. The same was the case in 2012. North Korea has been giving no care to the expectations of the international community and UN sanctions, and continuously developing its nuclear and missile capabilities. Expressing its willingness to use extreme measures, the North raises security concerns not only to the ROK and its ally, the United States, but also to all regional countries. Deployment of THAAD in the ROK and UN sanctions will likely follow. Thus tensions in the region will continue for some time. Both the ROK and the United States are consistently developing tailored deterrence strategy in order to effectively deal with North Korea's nuclear and missile threat. I would like to introduce a special article that has succinctly put together the background of the issue and key points with authority. I would like to extend my gratitude to Dr. Brad Roberts for agreeing to contribute this valuable article to our journal. C1 [Roberts, Brad] Lawrence Livermore Natl Lab, Ctr Global Secur Res, Livermore, CA USA. RP Roberts, B (reprint author), Lawrence Livermore Natl Lab, Ctr Global Secur Res, Livermore, CA USA. EM roberts86@1lnl.gov NR 4 TC 0 Z9 0 U1 9 U2 16 PU KOREA INST DEFENSE ANALYSES-KIDA PI SEOUL PA 37 HOEGI-RO, DONGDAEMUN-GU, SEOUL, 130-871, SOUTH KOREA SN 1016-3271 EI 1941-4641 J9 KOREAN J DEF ANAL JI Korean J. Def. Anal. PD SPR PY 2016 VL 28 IS 1 BP 25 EP 30 PG 6 WC International Relations SC International Relations GA DG2LG UT WOS:000371898000002 ER PT J AU Smith, DH Bicknell, J Jorgensen, L Patterson, BM Cordes, NL Tsukrov, I Knezevic, M AF Smith, Derek H. Bicknell, Jonathan Jorgensen, Luke Patterson, Brian M. Cordes, Nikolaus L. Tsukrov, Igor Knezevic, Marko TI Microstructure and mechanical behavior of direct metal laser sintered Inconel alloy 718 SO MATERIALS CHARACTERIZATION LA English DT Article DE Direct metal laser sintering; Inconel 718; Microstructure; Texture; Anisotropy ID 316L STAINLESS-STEEL; STANDARD HEAT-TREATMENT; STRAIN-PATH CHANGES; DISLOCATION DENSITY; TEXTURE EVOLUTION; FINITE-ELEMENTS; SINGLE-CRYSTALS; SUPERALLOY; PLASTICITY; MODEL AB In this paper, we investigate microstructure and quasi-static mechanical behavior of the direct metal laser sintered Inconel 718 superalloy as a function of build direction (BD). The printed material was further processed by annealing and double-aging, hot isostatic pressing (HIP), and machining. We characterize porosity fraction and distribution using micro X-ray computed tomography (mu XCT), grain structure and crystallographic texture using electron backscattered diffraction (EBSD), and mechanical response in quasi-static tension and compression using standard mechanical testing at room temperature. Analysis of the mu XCT imaging shows that majority of porosity develops in the outer layer of the printed material. However, porosity inside the material is also present. The EBSD measurements reveal formation of columnar grains, which favor < 001 > fiber texture components along the BD. These measurements also show evidence of coarse-grained microstructure present in the samples treated by HIP. Finally, analysis of grain boundaries reveal that HIP results in a large number of annealing twins compared to that in samples that underwent annealing and double-aging. The yield strength varies with the testing direction by approximately 7%, which is governed by a combination of grain morphology and crystallographic texture. In particular, we determine tension-compression asymmetry in the yield stress as well as anisotropy of the material flow during compression. We find that HIP lowers yield stress but improves ductility relative to the annealed and aged material. These results are discussed and critically compared with the data reported for wrought material in the same condition. (C) 2016 Elsevier Inc. All rights reserved. C1 [Smith, Derek H.; Tsukrov, Igor; Knezevic, Marko] Univ New Hampshire, Dept Mech Engn, 33 Acad Way,Kingsbury Hall,W119, Durham, NH 03824 USA. [Bicknell, Jonathan; Jorgensen, Luke] Turbocam Int, Turbocam Energy Solut, Dover, NH 03820 USA. [Patterson, Brian M.; Cordes, Nikolaus L.] Los Alamos Natl Lab, Div Mat Sci, POB 1663, Los Alamos, NM 87545 USA. RP Knezevic, M (reprint author), Univ New Hampshire, Dept Mech Engn, 33 Acad Way,Kingsbury Hall,W119, Durham, NH 03824 USA. EM marko.knezevic@unh.edu OI Cordes, Nikolaus/0000-0003-3367-5592; Patterson, Brian/0000-0001-9244-7376 FU Turbocam Energy Solutions; New Hampshire Innovation Research Center [13R217] FX This work is part of a project supported by Turbocam Energy Solutions and the New Hampshire Innovation Research Center under grant No. 13R217. The authors gratefully acknowledge this support. The DMLS samples of Inconel 718 were manufactured by Turbocam. The EBSD work was performed in the University Instrumentation Center (UIC) at the University of New Hampshire (UNH). The authors wish to acknowledge assistance of Nancy Cherim and Mark A. Townley with operating the microscope at UIC. UNH students Siddharth Nigam, Joe M. Gabriel, Milovan Zecevic, Jessie Zeng, Sean P. Gribbin, and Naomie Clark helped with the work NR 53 TC 5 Z9 5 U1 8 U2 34 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1044-5803 EI 1873-4189 J9 MATER CHARACT JI Mater. Charact. PD MAR PY 2016 VL 113 BP 1 EP 9 DI 10.1016/j.matchar.2016.01.003 PG 9 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Materials Science, Characterization & Testing SC Materials Science; Metallurgy & Metallurgical Engineering GA DG2YU UT WOS:000371937500001 ER PT J AU Giannantonio, T Fosalba, P Cawthon, R Omori, Y Crocce, M Elsner, F Leistedt, B Dodelson, S Benoit-Levy, A Gaztanaga, E Holder, G Peiris, HV Percival, WJ Kirk, D Bauer, AH Benson, BA Bernstein, GM Carretero, J Crawford, TM Crittenden, R Huterer, D Jain, B Krause, E Reichardt, CL Ross, AJ Simard, G Soergel, B Stark, A Story, KT Vieira, JD Weller, J Abbott, T Abdalla, FB Allam, S Armstrong, R Banerji, M Bernstein, RA Bertin, E Brooks, D Buckley-Geer, E Burke, DL Capozzi, D Carlstrom, JE Rosell, AC Kind, MC Castander, FJ Chang, CL Cunha, CE da Costa, LN D'Andrea, CB DePoy, DL Desai, S Diehl, HT Dietrich, JP Doel, P Eifler, TF Evrard, AE Neto, AF Fernandez, E Finley, DA Flaugher, B Frieman, J Gerdes, D Gruen, D Gruendl, RA Gutierrez, G Holzapfel, WL Honscheid, K James, DJ Kuehn, K Kuropatkin, N Lahav, O Li, TS Lima, M March, M Marshall, JL Martini, P Melchior, P Miquel, R Mohr, JJ Nichol, RC Nord, B Ogando, R Plazas, AA Romer, AK Roodman, A Rykoff, ES Sako, M Saliwanchik, BR Sanchez, E Schubnell, M Sevilla-Noarbe, I Smith, RC Soares-Santos, M Sobreira, F Suchyta, E Swanson, MEC Tarle, G Thaler, J Thomas, D Vikram, V Walker, AR Wechsler, RH Zuntz, J AF Giannantonio, T. Fosalba, P. Cawthon, R. Omori, Y. Crocce, M. Elsner, F. Leistedt, B. Dodelson, S. Benoit-Levy, A. Gaztanaga, E. Holder, G. Peiris, H. V. Percival, W. J. Kirk, D. Bauer, A. H. Benson, B. A. Bernstein, G. M. Carretero, J. Crawford, T. M. Crittenden, R. Huterer, D. Jain, B. Krause, E. Reichardt, C. L. Ross, A. J. Simard, G. Soergel, B. Stark, A. Story, K. T. Vieira, J. D. Weller, J. Abbott, T. Abdalla, F. B. Allam, S. Armstrong, R. Banerji, M. Bernstein, R. A. Bertin, E. Brooks, D. Buckley-Geer, E. Burke, D. L. Capozzi, D. Carlstrom, J. E. Rosell, A. Carnero Kind, M. Carrasco Castander, F. J. Chang, C. L. Cunha, C. E. da Costa, L. N. D'Andrea, C. B. DePoy, D. L. Desai, S. Diehl, H. T. Dietrich, J. P. Doel, P. Eifler, T. F. Evrard, A. E. Fausti Neto, A. Fernandez, E. Finley, D. A. Flaugher, B. Frieman, J. Gerdes, D. Gruen, D. Gruendl, R. A. Gutierrez, G. Holzapfel, W. L. Honscheid, K. James, D. J. Kuehn, K. Kuropatkin, N. Lahav, O. Li, T. S. Lima, M. March, M. Marshall, J. L. Martini, P. Melchior, P. Miquel, R. Mohr, J. J. Nichol, R. C. Nord, B. Ogando, R. Plazas, A. A. Romer, A. K. Roodman, A. Rykoff, E. S. Sako, M. Saliwanchik, B. R. Sanchez, E. Schubnell, M. Sevilla-Noarbe, I. Smith, R. C. Soares-Santos, M. Sobreira, F. Suchyta, E. Swanson, M. E. C. Tarle, G. Thaler, J. Thomas, D. Vikram, V. Walker, A. R. Wechsler, R. H. Zuntz, J. TI CMB lensing tomography with the DES Science Verification galaxies SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE cosmic background radiation; gravitational lensing: weak; large-scale structure of Universe ID DIGITAL SKY SURVEY; LARGE-SCALE STRUCTURE; MICROWAVE BACKGROUND ANISOTROPIES; INTEGRATED SACHS-WOLFE; SOUTH-POLE TELESCOPE; CHALLENGE LIGHTCONE SIMULATION; ATACAMA COSMOLOGY TELESCOPE; PRIMORDIAL NON-GAUSSIANITY; ANGULAR POWER SPECTRUM; DARK ENERGY SURVEY AB We measure the cross-correlation between the galaxy density in the Dark Energy Survey (DES) Science Verification data and the lensing of the cosmic microwave background (CMB) as reconstructed with the Planck satellite and the South Pole Telescope (SPT). When using the DES main galaxy sample over the full redshift range 0.2 < z(phot) < 1.2, a cross-correlation signal is detected at 6 sigma and 4 sigma with SPT and Planck, respectively. We then divide the DES galaxies into five photometric redshift bins, finding significant (>2 sigma) detections in all bins. Comparing to the fiducial Planck cosmology, we find the redshift evolution of the signal matches expectations, although the amplitude is consistently lower than predicted across redshift bins. We test for possible systematics that could affect our result and find no evidence for significant contamination. Finally, we demonstrate how these measurements can be used to constrain the growth of structure across cosmic time. We find the data are fit by a model in which the amplitude of structure in the z < 1.2 universe is 0.73 +/- 0.16 times as large as predicted in the Lambda cold dark matter Planck cosmology, a 1.7 sigma deviation. C1 [Giannantonio, T.; Soergel, B.; Banerji, M.] Univ Cambridge, Inst Astron, Kavli Inst Cosmol Cambridge, Madingley Rd, Cambridge CB3 0HA, England. [Giannantonio, T.] Univ Cambridge, DAMTP, Ctr Theoret Cosmol, Wilberforce Rd, Cambridge CB3 0WA, England. [Giannantonio, T.; Weller, J.; Desai, S.; Dietrich, J. P.; Gruen, D.] Univ Munich, Fak Phys, Univ Sternwarte, Scheinerstr 1, D-81679 Munich, Germany. [Fosalba, P.; Crocce, M.; Gaztanaga, E.; Bauer, A. H.; Carretero, J.] Campus UAB, Fac Ciencies, IEEC CSIC, Inst Ciencies Espai, Torre C5 Par 2, E-08193 Barcelona, Spain. [Cawthon, R.; Dodelson, S.; Benson, B. A.; Crawford, T. M.; Carlstrom, J. E.; Chang, C. L.] Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA. [Cawthon, R.; Dodelson, S.; Benson, B. A.; Story, K. T.; Carlstrom, J. E.; Chang, C. L.] Kavli Inst Cosmol Phys, 933 East 56th St, Chicago, IL 60637 USA. [Omori, Y.; Holder, G.; Simard, G.] McGill Univ, Dept Phys, 3600 Rue Univ, Montreal, PQ H3A 2T8, Canada. [Elsner, F.; Leistedt, B.; Benoit-Levy, A.; Peiris, H. V.; Kirk, D.; Lahav, O.] UCL, Dept Phys & Astron, Astrophys Grp, 132 Hampstead Rd, London NW1 2PS, England. [Dodelson, S.; Benson, B. A.; Buckley-Geer, E.; Finley, D. A.; Flaugher, B.; Frieman, J.; Gutierrez, G.; Kuropatkin, N.; Soares-Santos, M.; Sobreira, F.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Percival, W. J.; Crittenden, R.; D'Andrea, C. B.; Nichol, R. C.; Thomas, D.] Univ Portsmouth, Inst Cosmol & Gravitat, Dennis Sciama Bldg,Burnaby Rd, Portsmouth PO1 3FX, Hants, England. [Bernstein, G. M.; Jain, B.; Eifler, T. F.; March, M.; Sako, M.] Univ Penn, Dept Phys & Astron, 209 South 33rd St, Philadelphia, PA 19104 USA. [Huterer, D.; Evrard, A. E.; Gerdes, D.; Schubnell, M.; Tarle, G.] Univ Michigan, Dept Phys, Ann Arbor, MI 48109 USA. [Krause, E.; Cunha, C. E.; Wechsler, R. H.] Stanford Univ, Kavli Inst Particle Astrophys & Cosmol, Phys Astrophys Bldg,452 Lomita Mall, Stanford, CA 94305 USA. [Reichardt, C. L.] Univ Melbourne, Sch Phys, Parkville, Vic 3010, Australia. [Ross, A. J.] Ohio State Univ, Ctr Cosmol & AstroParticle Phys, 191 West Woodruff Ave, Columbus, OH 43210 USA. [Stark, A.] Harvard Smithsonian Ctr Astrophys, 60 Garden St,MS 12, Cambridge, MA 02138 USA. [Story, K. T.; Carlstrom, J. E.] Univ Chicago, Dept Phys, 5640 S Ellis Ave, Chicago, IL 60637 USA. [Vieira, J. D.; Gruendl, R. A.] Univ Illinois, Dept Astron, MC 221,1002 West Green St, Urbana, IL 61801 USA. [Weller, J.; Desai, S.; Dietrich, J. P.] Excellence Cluster Univ, Boltzmannstr 2, D-85748 Munich, Germany. [Weller, J.; Gruen, D.; Mohr, J. J.] Max Planck Inst Extraterr Phys, Giessenbachstr, D-85748 Garching, Germany. [Chang, C. L.; Vikram, V.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Abdalla, F. B.] Rhodes Univ, Dept Phys & Elect, POB 94, ZA-6140 Grahamstown, South Africa. [Armstrong, R.] Princeton Univ, Dept Astrophys Sci, Peyton Hall, Princeton, NJ 08544 USA. [Bernstein, R. A.] Carnegie Observ, 813 Santa Barbara St, Pasadena, CA 91101 USA. [Bertin, E.] CNRS, Inst Astrophys Paris, UMR 7095, F-75014 Paris, France. [Bertin, E.] Univ Paris 06, Sorbonne Univ, Inst Astrophys Paris, UMR 7095, F-75014 Paris, France. [Burke, D. L.; Roodman, A.; Rykoff, E. S.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Rosell, A. Carnero; da Costa, L. N.; Fausti Neto, A.; Lima, M.; Ogando, R.] Lab Interinstituc E Astron LIneA, Rua Gal Jose Cristino 77, BR-20921400 Rio De Janeiro, RJ, Brazil. [Rosell, A. Carnero; da Costa, L. N.; Ogando, R.] Observ Nacl, Rua Gal Jose Cristino 77, BR-20921400 Rio De Janeiro, RJ, Brazil. [Kind, M. Carrasco; Gruendl, R. A.; Swanson, M. E. C.] Univ Illinois, Natl Ctr Supercomp Applicat, 1205 West Clark St, Urbana, IL 61801 USA. [DePoy, D. L.; Li, T. S.; Marshall, J. L.] Texas A&M Univ, George P & Cynthia Woods Mitchell Inst Fundamenta, College Stn, TX 77843 USA. [DePoy, D. L.; Li, T. S.; Marshall, J. L.] Texas A&M Univ, Dept Phys & Astron, College Stn, TX 77843 USA. [Eifler, T. F.; Plazas, A. A.] CALTECH, Jet Prop Lab, 4800 Oak Grove Dr, Pasadena, CA 91109 USA. [Fernandez, E.; Miquel, R.] Univ Autonoma Barcelona, Inst Fis Altes Energies, E-08193 Barcelona, Spain. [Holzapfel, W. L.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Honscheid, K.] Ohio State Univ, Dept Phys, Columbus, OH 43210 USA. [James, D. J.; Walker, A. R.] Natl Opt Astron Observ, Cerro Tololo Inter Amer Observ, Casilla 603, La Serena, Chile. [Kuehn, K.] Australian Astron Observ, N Ryde, NSW 2113, Australia. [Lima, M.] Univ Sao Paulo, Inst Fis, Dept Fis Matemat, CP 66318, BR-05314970 Sao Paulo, SP, Brazil. [Martini, P.; Suchyta, E.] Ohio State Univ, Dept Astron, Columbus, OH 43210 USA. [Romer, A. K.] Univ Sussex, Dept Phys & Astron, Pevensey Bldg, Brighton BN1 9QH, E Sussex, England. [Saliwanchik, B. R.] Case Western Reserve Univ, Ctr Educ & Res Cosmol & Astrophys, Phys Dept, Cleveland, OH 44106 USA. [Sanchez, E.] Ctr Invest Energet Medioambientales & Tecnol CIEM, E-28040 Madrid, Spain. [Thaler, J.] Univ Illinois, Dept Phys, 1110 W Green St, Urbana, IL 61801 USA. [Zuntz, J.] Univ Manchester, Sch Phys & Astron, Jodrell Bank Ctr Astrophys, Oxford Rd, Manchester M13 9PL, Lancs, England. RP Giannantonio, T (reprint author), Univ Cambridge, Inst Astron, Kavli Inst Cosmol Cambridge, Madingley Rd, Cambridge CB3 0HA, England.; Giannantonio, T (reprint author), Univ Cambridge, DAMTP, Ctr Theoret Cosmol, Wilberforce Rd, Cambridge CB3 0WA, England.; Giannantonio, T (reprint author), Univ Munich, Fak Phys, Univ Sternwarte, Scheinerstr 1, D-81679 Munich, Germany.; Fosalba, P (reprint author), Campus UAB, Fac Ciencies, IEEC CSIC, Inst Ciencies Espai, Torre C5 Par 2, E-08193 Barcelona, Spain. EM t.giannantonio@ast.cam.ac.uk; fosalba@ice.cat RI Lima, Marcos/E-8378-2010; Fosalba Vela, Pablo/I-5515-2016; Ogando, Ricardo/A-1747-2010; Sobreira, Flavia/F-4168-2015; Gaztanaga, Enrique/L-4894-2014; OI Ogando, Ricardo/0000-0003-2120-1154; Sobreira, Flavia/0000-0002-7822-0658; Stark, Antony/0000-0002-2718-9996; Gaztanaga, Enrique/0000-0001-9632-0815; CRAWFORD, THOMAS/0000-0001-9000-5013; Dietrich, Jorg/0000-0002-8134-9591; Weller, Jochen/0000-0002-8282-2010; Carrasco Kind, Matias/0000-0002-4802-3194; Abdalla, Filipe/0000-0003-2063-4345 FU Kavli Foundation; STFC [ST/L000636/1]; Excellence Cluster 'Universe' of Garching, Germany; MareNostrum supercomputer [AECT-2008-1-0009, 2010-1-0007]; Port d'Informacio Cientifica; Cosmo-HUB portal; MINECO [ESP2013-48274-C3-1-P]; European Research Council under the European Union [306478-CosmicDawn, 240672, 291329, 306478]; University of Melbourne; Australian Research Council [DP150103208]; US Department of Energy; US National Science Foundation; Ministry of Science and Education of Spain; Science and Technology Facilities Council of the United Kingdom; Higher Education Funding Council for England; National Center for Supercomputing Applications at the University of Illinois at Urbana-Champaign; Kavli Institute of Cosmological Physics at the University of Chicago; Center for Cosmology and Astro-Particle Physics at the Ohio State University; Mitchell Institute for Fundamental Physics and Astronomy at Texas AM University; Financiadora de Estudos e Projetos; Fundacao Carlos Chagas Filho de Amparo a Pesquisa do Estado do Rio de Janeiro; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico; Ministerio da Ciencia, Tecnologia e Inovacao; Deutsche Forschungsgemeinschaft; Collaborating Institutions in the DES; National Science Foundation [AST-1138766]; Argonne National Laboratory; University of California at Santa Cruz; University of Cambridge; Centro de Investigaciones Energeticas; Medioambientales y Tecnologicas-Madrid; University of Chicago; University College London; DES-Brazil Consortium; University of Edinburgh; Eidgenossische Technische Hochschule (ETH) Zurich; Fermi National Accelerator Laboratory; University of Illinois at Urbana-Champaign; Institut de Ciencies de l'Espai (IEEC/CSIC); Institut de Fisica d'Altes Energies; Lawrence Berkeley National Laboratory; Ludwig-Maximilians Universitat Munchen; associated Excellence Cluster Universe; University of Michigan; National Optical Astronomy Observatory; University of Nottingham; Ohio State University; University of Pennsylvania; University of Portsmouth; SLAC National Accelerator Laboratory; Stanford University; University of Sussex; Texas AM University; Centro de Excelencia Severo Ochoa [SEV-2012-0234]; NSF Physics Frontier Center grant [PHY-0114422]; Gordon and Betty Moore Foundation through Grant GBMF [947] FX TG thanks Anthony Challinor and George Efstathiou for comments on a draft version of this paper, and James Fergusson, Martin Kilbinger and Ariel Sanchez for useful discussions. TG acknowledges support from the Kavli Foundation, STFC grant ST/L000636/1, and from the Excellence Cluster 'Universe' of Garching, Germany, as well as the Institut de Ciencies de l'Espai, IEEC-CSIC, Universitat Autonoma de Barcelona, for hospitality. PF acknowledges support from the MareNostrum supercomputer (BSC-CNS, http://www.bsc.es), grants AECT-2008-1-0009 to 2010-1-0007, Port d'Informacio Cientifica (http://www.pic.es), and the Cosmo-HUB portal (cosmohub.pic.es), where the MICE simulations were run, stored, and distributed, respectively. PF is funded by MINECO, project ESP2013-48274-C3-1-P. FE, BL and HVP were partially supported by the European Research Council under the European Union's Seventh Framework Programme (PP7/2007-2013) /ERC grant agreement no. 306478-CosmicDawn. CR acknowledges support from the University of Melbourne and from the Australian Research Council's Discovery Projects scheme (DP150103208).r Funding for the DES Projects has been provided by the US Department of Energy, the US National Science Foundation, the Ministry of Science and Education of Spain, the Science and Technology Facilities Council of the United Kingdom, the Higher Education Funding Council for England, the National Center for Supercomputing Applications at the University of Illinois at Urbana-Champaign, the Kavli Institute of Cosmological Physics at the University of Chicago, the Center for Cosmology and Astro-Particle Physics at the Ohio State University, the Mitchell Institute for Fundamental Physics and Astronomy at Texas A&M University, Financiadora de Estudos e Projetos, Fundacao Carlos Chagas Filho de Amparo a Pesquisa do Estado do Rio de Janeiro, Conselho Nacional de Desenvolvimento Cientifico e Tecnologico and the Ministerio da Ciencia, Tecnologia e Inovacao, the Deutsche Forschungsgemeinschaft and the Collaborating Institutions in the DES. The DES data management system is supported by the National Science Foundation under Grant Number AST-1138766.r The Collaborating Institutions are Argonne National Laboratory, the University of California at Santa Cruz, the University of Cambridge, Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas-Madrid, the University of Chicago, University College London, the DES-Brazil Consortium, the University of Edinburgh, the Eidgenossische Technische Hochschule (ETH) Zurich, Fermi National Accelerator Laboratory, the University of Illinois at Urbana-Champaign, the Institut de Ciencies de l'Espai (IEEC/CSIC), the Institut de Fisica d'Altes Energies, Lawrence Berkeley National Laboratory, the Ludwig-Maximilians Universitat Munchen and the associated Excellence Cluster Universe, the University of Michigan, the National Optical Astronomy Observatory, the University of Nottingham, The Ohio State University, the University of Pennsylvania, the University of Portsmouth, SLAC National Accelerator Laboratory, Stanford University, the University of Sussex, and Texas A&M University.r The DES participants from Spanish institutions are partially supported by MINECO under grants AYA2012-39559, ESP2013-48274, FPA2013-47986, and Centro de Excelencia Severo Ochoa SEV-2012-0234. Research leading to these results has received funding from the European Research Council under the European Union's Seventh Framework Programme (FP7/2007-2013) including ERC grant agreements 240672, 291329, and 306478.; r The SPT programme is supported by the National Science Foundation through grant PLR-1248097. Partial support is also provided by the NSF Physics Frontier Center grant PHY-0114422 to theKavli Institute of Cosmological Physics at the University of Chicago, the Kavli Foundation, and the Gordon and Betty Moore Foundation through Grant GBMF#947 to the University of Chicago. NR 135 TC 18 Z9 18 U1 1 U2 5 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD MAR 1 PY 2016 VL 456 IS 3 BP 3213 EP 3244 DI 10.1093/mnras/stv2678 PG 32 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA DG7LG UT WOS:000372265200072 ER PT J AU Muhammad, S Kim, H Kim, Y Kim, D Song, JH Yoon, J Park, JH Ahn, SJ Kang, SH Thackeray, MM Yoon, WS AF Muhammad, Shoaib Kim, Hyunchul Kim, Yunok Kim, Donghwi Song, Jay Hyok Yoon, Jaegu Park, Jin-Hwan Ahn, Sung-Jin Kang, Sun-Ho Thackeray, Michael M. Yoon, Won-Sub TI Evidence of reversible oxygen participation in anomalously high capacity Li- and Mn-rich cathodes for Li-ion batteries SO NANO ENERGY LA English DT Article DE Li-rich cathode; Electrochemistry; Reversible oxygen participation; Insertion/extraction mechanism ID X-RAY-DIFFRACTION; RECHARGEABLE LITHIUM BATTERIES; YTTRIA-STABILIZED ZIRCONIA; HIGH-VOLTAGE; ABSORPTION SPECTROSCOPY; STRUCTURAL TRANSFORMATION; CHARGE COMPENSATION; ELECTRODE MATERIALS; MANGANESE OXIDES; LOCAL-STRUCTURE AB The reaction mechanism of a high capacity lithium- and manganese-rich metal oxide, 0.4Li(2)MnO(3)-0.6LiMn(0.5)Ni(0.5)O(2), has been investigated at the atomic level. High-resolution synchrotron X-ray powder diffraction (HRPD) and X-ray absorption spectroscopy (XAS) were used, respectively, to evaluate the electrochemical charge and discharge reactions in terms of local and bulk structural changes, and variations in the oxidation states of the transition metal ions. Ni K-edge XAS data indicate the participation of nickel in reversible redox reactions, whereas Mn K-edge absorption spectra show that the manganese ions do not participate in the electrochemical reactions. Rietveld refinements of the oxygen occupancy during charge and discharge provide evidence of reversible oxygen release and re accommodation by the host structure; this unique oxygen participation is likely the main reason for the anomalously high capacity of these electrodes. The HRPD data also show that during the early cycles, characteristic peaks of the Li2MnO3 component disappear when charged to 4.7 V, but reappear on discharge to 2.5 V, consistent with a reversible lithium and oxygen extraction process. The results provide new insights into the charge compensation mechanisms that occur when high capacity, lithium- and manganese-rich electrode materials are electrochemically cycled - a topic that is currently being hotly debated in the literature. (C) 2016 Published by Elsevier Ltd. C1 [Muhammad, Shoaib; Kim, Hyunchul; Kim, Yunok; Kim, Donghwi; Yoon, Won-Sub] Sungkyunkwan Univ, Dept Energy Sci, Suwon 440746, South Korea. [Song, Jay Hyok; Kang, Sun-Ho] Samsung SDI, Energy1 Lab, Suwon 443803, South Korea. [Yoon, Jaegu; Park, Jin-Hwan; Ahn, Sung-Jin] Samsung Adv Inst Technol, Energy Lab, Suwon 443803, South Korea. [Thackeray, Michael M.] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Yoon, WS (reprint author), Sungkyunkwan Univ, Dept Energy Sci, Nat Sci Campus 2066, Suwon 440746, Gyeonggi Do, South Korea. EM wsyoon@skku.edu RI Yoon, Won-Sub/H-2343-2011; Kim, Hyunchul/D-4426-2017 OI Kim, Hyunchul/0000-0002-8006-9504 FU Human Resources Development Program of Korea Institute of Energy Technology Evaluation and Planning (KETEP) [20124010203270]; Fundamental R&D Program for Technology of World Premier Materials; Korea Government Ministry of Trade, Industry and Energy; Center for Electrochemical Energy Science (CEES), an Energy Frontier Research Center (EFRC) - US Department of Energy, Basic Energy Sciences [DE-AC02-06CH11357]; Industrial Strategic Technology Development Program [10045401] FX The authors acknowledge financial support from Human Resources Development Program (No. 20124010203270) of the Korea Institute of Energy Technology Evaluation and Planning (KETEP), Fundamental R&D Program for Technology of World Premier Materials and the Industrial Strategic Technology Development Program (10045401), funded by the Korea Government Ministry of Trade, Industry and Energy. M. M. Thackeray contributed to the interpretation of the results and writing the manuscript and was supported by the Center for Electrochemical Energy Science (CEES), an Energy Frontier Research Center (EFRC) funded by the US Department of Energy, Basic Energy Sciences under Contract No. DE-AC02-06CH11357. NR 82 TC 9 Z9 9 U1 30 U2 123 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 2211-2855 EI 2211-3282 J9 NANO ENERGY JI Nano Energy PD MAR PY 2016 VL 21 BP 172 EP 184 DI 10.1016/j.nanoen.2015.12.027 PG 13 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DG4MD UT WOS:000372045400017 ER PT J AU Lee, BG Luo, JW Neale, NR Beard, MC Hiller, D Zacharias, M Stradins, P Zunger, A AF Lee, Benjamin G. Luo, Jun-Wei Neale, Nathan R. Beard, Matthew C. Hiller, Daniel Zacharias, Margit Stradins, Paul Zunger, Alex TI Quasi-Direct Optical Transitions in Silicon Nanocrystals with Intensity Exceeding the Bulk SO NANO LETTERS LA English DT Article DE Silicon nanocrystals; quantum dots; optical absorption; absorption cross section; atomistic screened pseudopotential ID SI NANOCRYSTALS; QUANTUM DOTS; LIGHT; ABSORPTION; EMISSION; PHOTOLUMINESCENCE; PHOTONICS; GAP AB Comparison of the measured absolute absorption cross section on a per Si atom basis of plasma-synthesized Si nanocrystals (NCs) with the absorption of bulk crystalline Si shows that while near the band edge the NC absorption is weaker than the bulk, yet above similar to 2.2 eV the NC absorbs up to 5 times more than the bulk. Using atomistic screened pseudopotential calculations we show that this enhancement arises from interface-induced scattering that enhances the quasi-direct, zero-phonon transitions by mixing direct F-like wave function character into the indirect X-like conduction band states, as well as from space confinement that broadens the distribution of wave functions in k-space. The absorption enhancement factor increases exponentially with decreasing NC size and is correlated with the exponentially increasing direct F-like wave function character mixed into the NC conduction states. This observation and its theoretical understanding could lead to engineering of Si and other indirect band gap NC materials for optical and optoelectronic applications. C1 [Lee, Benjamin G.; Neale, Nathan R.; Beard, Matthew C.; Stradins, Paul] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Luo, Jun-Wei] Chinese Acad Sci, Inst Semicond, State Key Lab Superlattices & Microstruct, Beijing 100083, Peoples R China. [Luo, Jun-Wei] Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China. [Hiller, Daniel; Zacharias, Margit] Univ Freiburg, IMTEK, Lab Nanotechnol, D-79110 Freiburg, Germany. [Zunger, Alex] Univ Colorado, Renewable & Sustainable Energy Inst, Boulder, CO 80309 USA. RP Lee, BG (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.; Luo, JW (reprint author), Chinese Acad Sci, Inst Semicond, State Key Lab Superlattices & Microstruct, Beijing 100083, Peoples R China.; Luo, JW (reprint author), Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China. EM benjamin.lee@nrel.gov; jwluo@semi.ac.cn RI Zacharias, Margit/A-5868-2011; Hiller, Daniel/N-7587-2014; OI Zacharias, Margit/0000-0002-2088-4929; Hiller, Daniel/0000-0001-8774-4069; BEARD, MATTHEW/0000-0002-2711-1355 FU US Department of Energy Solar Energy Technology Program [DE-AC36-99GO10337]; National Young 1000 Talents Plan; National Science Foundation of China (NSFC) [61474116]; Solar Photochemistry Program of the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC36-08-GO28308]; Department of Energy, Office of Science, Basic Energy Science, MSE division [DE-FG02-13ER46959]; DFG [HI 1779/3-1] FX We thank H.M. Branz (NREL) for discussions and I. Anderson for initial sample fabrication. B.G.L. and P.S. acknowledge support by the US Department of Energy Solar Energy Technology Program under Contract No. DE-AC36-99GO10337. J.W.L. was supported by the National Young 1000 Talents Plan and the National Science Foundation of China (NSFC grant #61474116). N.R.N. and M.C.B. were funded by the Solar Photochemistry Program of the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC36-08-GO28308. Work of A.Z. was supported by Department of Energy, Office of Science, Basic Energy Science, MSE division under grant DE-FG02-13ER46959 to CU Boulder. D.H. and M.Z. acknowledge financial support by DFG (HI 1779/3-1). NR 37 TC 6 Z9 6 U1 12 U2 28 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 2016 VL 16 IS 3 BP 1583 EP 1589 DI 10.1021/acs.nanolett.5b04256 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 DG3CE UT WOS:000371946300010 PM 26898670 ER PT J AU Sutter, M Faulkner, M Aussignargues, C Paasch, BC Barrett, S Kerfeld, CA Liu, LN AF Sutter, Markus Faulkner, Matthew Aussignargues, Clement Paasch, Bradley C. Barrett, Steve Kerfeld, Cheryl A. Liu, Lu-Ning TI Visualization of Bacterial Microcompartment Facet Assembly Using High-Speed Atomic Force Microscopy SO NANO LETTERS LA English DT Article DE Bacterial microcompartment; high-speed atomic force microscopy; protein dynamics; protein interaction; self-assembly ID PHOTOSYNTHETIC MEMBRANE; ORGANELLE; SHELL; CARBOXYSOME; CHROMATOPHORES; ARCHITECTURE AB Bacterial microcompartments (BMCs) are proteinaceous organelles widespread among bacterial phyla. They compartmentalize enzymes within a selectively permeable shell and play important roles in CO2 fixation, pathogenesis, and microbial ecology. Here, we combine Xray crystallography and high-speed atomic force microscopy to characterize, at molecular resolution, the structure and dynamics of BMC shell facet assembly. Our results show that preformed hexamers assemble into uniformly oriented shell layers, a single hexamer thick. We also observe the dynamic process of shell facet assembly. Shell hexamers can dissociate from and incorporate into assembled sheets, indicating a flexible intermolecular interaction. Furthermore, we demonstrate that the self assembly and dynamics of shell proteins are governed by specific contacts at the interfaces of shell proteins. Our study provides novel insights into the formation, interactions, and dynamics of BMC shell facets, which are essential for the design and engineering of self-assembled biological nanoreactors and scaffolds based on BMC architectures. C1 [Sutter, Markus; Aussignargues, Clement; Paasch, Bradley C.; Kerfeld, Cheryl A.] Michigan State Univ, MSU DOE Plant Res Lab, E Lansing, MI 48824 USA. [Sutter, Markus; Kerfeld, Cheryl A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Faulkner, Matthew; Liu, Lu-Ning] Univ Liverpool, Inst Integrat Biol, Liverpool L69 7ZB, Merseyside, England. [Barrett, Steve] Univ Liverpool, Dept Phys, Liverpool L69 7ZB, Merseyside, England. [Kerfeld, Cheryl A.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA. [Kerfeld, Cheryl A.] Berkeley Synthet Biol Inst, Berkeley, CA 94720 USA. [Kerfeld, Cheryl A.] Michigan State Univ, Dept Biochem & Mol Biol, E Lansing, MI 48824 USA. RP Kerfeld, CA (reprint author), Michigan State Univ, MSU DOE Plant Res Lab, E Lansing, MI 48824 USA.; Kerfeld, CA (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.; Liu, LN (reprint author), Univ Liverpool, Inst Integrat Biol, Liverpool L69 7ZB, Merseyside, England.; Kerfeld, CA (reprint author), Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA.; Kerfeld, CA (reprint author), Berkeley Synthet Biol Inst, Berkeley, CA 94720 USA.; Kerfeld, CA (reprint author), Michigan State Univ, Dept Biochem & Mol Biol, E Lansing, MI 48824 USA. EM ckerfeld@lbl.gov; Luning.Liu@liverpool.ac.uk OI Liu, Luning/0000-0002-8884-4819 FU Royal Society University Research Fellowship [UF120411]; Royal Society Research Grant for URF [RG130442]; Biotechnology and Biological Sciences Research Council [BB/M024202/1]; Biotechnology and Biological Sciences Research Council ALERT [BB/M012441/1]; National Institutes of Health; National Institute of Allergy and Infectious Diseases (NIAID) [1R01AI114975-01]; Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX L.-N.L. acknowledges the Royal Society University Research Fellowship (UF120411), the Royal Society Research Grant for URF (RG130442), the Biotechnology and Biological Sciences Research Council Grant (BB/M024202/1) and the Biotechnology and Biological Sciences Research Council ALERT 2014 Grant (BB/M012441/1). C.A.K acknowledges the support from the National Institutes of Health, National Institute of Allergy and Infectious Diseases (NIAID) Grant (1R01AI114975-01). The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy (DE-AC02-05CH11231). We thank Dr. Alex Winkel from JPK and Dr Alexander Dulebo from Bruker for technical assistance with high-speed AFM imaging. We thank the Centre for Advanced Microscopy at Michigan State University for assistance with TEM. NR 21 TC 5 Z9 5 U1 5 U2 16 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 2016 VL 16 IS 3 BP 1590 EP 1595 DI 10.1021/acs.nanolett.5b04259 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 DG3CE UT WOS:000371946300011 PM 26617073 ER PT J AU Velasco, J Ju, L Wong, D Kahn, S Lee, J Tsai, HZ Germany, C Wickenburg, S Lu, J Taniguchi, T Watanabe, K Zettl, A Wang, F Crommie, MF AF Velasco, Jairo, Jr. Ju, Long Wong, Dillon Kahn, Salman Lee, Juwon Tsai, Hsin-Zon Germany, Chad Wickenburg, Sebastian Lu, Jiong Taniguchi, Takashi Watanabe, Kenji Zettl, Alex Wang, Feng Crommie, Michael F. TI Nanoscale Control of Rewriteable Doping Patterns in Pristine Graphene/Boron Nitride Heterostructures SO NANO LETTERS LA English DT Article DE Graphene/boron nitride heterostructures; scanning tunneling microscopy; p-n junctions; boron nitride defects ID SCANNING-TUNNELING-MICROSCOPY; P-N-JUNCTIONS; HEXAGONAL BORON-NITRIDE; SPECTROSCOPY; TRANSPORT; DEVICES; DIODES AB Nanoscale control of charge doping in two-dimensional (2D) materials permits the realization of electronic analogs of optical phenomena, relativistic physics at low energies, and technologically promising nanoelectronics. Electrostatic gating and chemical doping are the two most common methods to achieve local control of such doping. However, these approaches suffer from complicated fabrication processes that introduce contamination, change material properties irreversibly, and lack flexible pattern control. Here we demonstrate a clean, simple, and reversible technique that permits writing, reading, and erasing of doping patterns for 2D materials at the milometer scale. We accomplish this by employing a graphene/boron nitride heterostructure that is equipped with a bottom gate electrode. By using electron transport and scanning tunneling microscopy (STM), we demonstrate that spatial control of charge doping can be realized with the application of either light or STM tip voltage excitations in conjunction with a gate electric field. Our straightforward and novel technique provides a new path toward on-demand graphene p-n junctions and ultrathin memory devices. C1 [Velasco, Jairo, Jr.; Ju, Long; Wong, Dillon; Kahn, Salman; Lee, Juwon; Tsai, Hsin-Zon; Germany, Chad; Wickenburg, Sebastian; Lu, Jiong; Zettl, Alex; Wang, Feng; Crommie, Michael F.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Zettl, Alex; Wang, Feng; Crommie, Michael F.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Zettl, Alex; Wang, Feng; Crommie, Michael F.] Univ Calif Berkeley, Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. [Zettl, Alex; Wang, Feng; Crommie, Michael F.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Taniguchi, Takashi; Watanabe, Kenji] Natl Inst Mat Sci, 1-1 Namiki, Tsukuba, Ibaraki 3050044, Japan. [Velasco, Jairo, Jr.] Univ Calif Santa Cruz, Dept Phys, Santa Cruz, CA 95064 USA. [Lu, Jiong] Natl Univ Singapore, Dept Chem, 3 Sci Dr 3, Singapore 117543, Singapore. [Lu, Jiong] Natl Univ Singapore, Ctr Adv Mat 2D, 6 Sci Dr 2, Singapore 117546, Singapore. [Lu, Jiong] Natl Univ Singapore, Graphene Res Ctr, 6 Sci Dr 2, Singapore 117546, Singapore. RP Crommie, MF (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.; Crommie, MF (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Crommie, MF (reprint author), Univ Calif Berkeley, Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA.; Crommie, MF (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM crommie@berkeley.edu RI TANIGUCHI, Takashi/H-2718-2011; Tsai, Hsin-Zon/J-1682-2016; Lu, Jiong/D-8218-2014; Zettl, Alex/O-4925-2016; wang, Feng/I-5727-2015; OI Tsai, Hsin-Zon/0000-0003-2097-0170; Lu, Jiong/0000-0002-3690-8235; Zettl, Alex/0000-0001-6330-136X; Kahn, Salman/0000-0002-0012-3305 FU Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231]; National Science Foundation [DMR-1206512]; Department of Defense (DoD) through the National Defense Science and Engineering Graduate Fellowship (NDSEG) Program [32 CFR 168a]; MEXT Japan Elemental Strategy Initiative (synthesis of BN crystals) and JSPS [25107004]; JSPS [25106006]; National Research Foundation, CRP award [R144-000-295-281] FX The authors thank P. Yu, J. Jung, and A. Rubio for stimulating discussions and S. Onishi for help with the scanning electron microscope. This research was 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 (sp2 program) (STM imaging and spectroscopy) and National Science Foundation Grant DMR-1206512 (sample fabrication). D.W. was supported by the Department of Defense (DoD) through the National Defense Science and Engineering Graduate Fellowship (NDSEG) Program, 32 CFR 168a. K.W. and T.T. acknowledge support from the MEXT Japan Elemental Strategy Initiative (synthesis of BN crystals) and JSPS Grant-in-Aid for Scientific Research on Innovative Areas no. 25107004 (characterization of BN crystals). T.T. acknowledges support from a JSPS Grant-in-Aid for Scientific Research on Innovative Areas no. 25106006 (development of high-pressure BN synthesis instrumentation). J. Lu acknowledges the National Research Foundation, CRP award "Novel 2D materials with tailored properties: beyond graphene" (R144-000-295-281). NR 30 TC 6 Z9 6 U1 19 U2 69 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 2016 VL 16 IS 3 BP 1620 EP 1625 DI 10.1021/acs.nanolett.5b04441 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 DG3CE UT WOS:000371946300016 PM 26852622 ER PT J AU Hu, W Lin, L Yang, C Dai, J Yang, JL AF Hu, Wei Lin, Lin Yang, Chao Dai, Jun Yang, Jinlong TI Edge-Modified Phosphorene Nanoflake Heterojunctions as Highly Efficient Solar Cells SO NANO LETTERS LA English DT Article DE Phosphorene nanoflakes; edge-modified; heterojunction solar cells; density functional theory ID GRAPHENE QUANTUM DOTS; BLACK PHOSPHORUS; MONOLAYER MATERIALS; HALF-METALLICITY; HYBRID GRAPHENE; CHARGE-TRANSFER; NANORIBBONS; HETEROSTRUCTURES; PHOTOLUMINESCENCE; SEMICONDUCTORS AB We propose to use edge-modified phosphorene nanoflakes (PNFs) as donor and acceptor materials for heterojunction solar cells. By using density functional theory based calculations, we show that heterojunctions consisting of hydrogen- and fluorine-passivated PNFs have a number of desired optoelectronic properties that are suitable for use in a solar cell. We explain why these properties hold for these types of heterojunctions. Our calculations also predict that the maximum energy conversion efficiency of these type of heterojunctions, which can, be easily fabricated, can be as high as 20%, making them extremely competitive with other types of two-dimensional heterojunctions. C1 [Hu, Wei; Lin, Lin; Yang, Chao] Lawrence Berkeley Natl Lab, Computat Res Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Lin, Lin] Univ Calif Berkeley, Dept Math, 1083 Evans Hall, Berkeley, CA 94720 USA. [Dai, Jun] Univ Nebraska, Dept Chem, 536 Hamilton Hall, Lincoln, NE 68588 USA. [Dai, Jun] Univ Nebraska, Dept Mech & Mat Engn, 536 Hamilton Hall, Lincoln, NE 68588 USA. [Yang, Jinlong] Univ Sci & Technol China, Dept Chem Phys, Hefei Natl Lab Phys Sci Microscale, 96 JinZhai Rd, Hefei 230026, Anhui, Peoples R China. [Yang, Jinlong] Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, 96 JinZhai Rd, Hefei 230026, Anhui, Peoples R China. RP Hu, W; Lin, L; Yang, C (reprint author), Lawrence Berkeley Natl Lab, Computat Res Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA.; Lin, L (reprint author), Univ Calif Berkeley, Dept Math, 1083 Evans Hall, Berkeley, CA 94720 USA.; Yang, JL (reprint author), Univ Sci & Technol China, Dept Chem Phys, Hefei Natl Lab Phys Sci Microscale, 96 JinZhai Rd, Hefei 230026, Anhui, Peoples R China.; Yang, JL (reprint author), Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, 96 JinZhai Rd, Hefei 230026, Anhui, Peoples R China. EM whu@lbl.gov; linlin@math.berkeley.edu; cyang@lbl.gov; jlyang@ustc.edu.cn RI Yang, Jinlong/D-3465-2009; OI Yang, Jinlong/0000-0002-5651-5340; Hu, Wei/0000-0001-9629-2121 FU Scientific Discovery through Advanced Computing (SciDAC) Program - U.S. Department of Energy, Office of Science; Center for Applied Mathematics for Energy Research Applications (CAMERA); National Key Basic Research Program [2011CB921404]; NSFC [21421063, 91021004, 21233007]; Chinese Academy of Sciences (CAS) [XDB01020300]; USTCSCC, SCCAS, Tianjin; Shanghai Supercomputer Centers FX This work is partially supported by the Scientific Discovery through Advanced Computing (SciDAC) Program funded by U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences (W.H., L.L. and C.Y.) and by the Center for Applied Mathematics for Energy Research Applications (CAMERA), which is a partnership between Basic Energy Sciences and Advanced Scientific Computing Research at the U.S Department of Energy (L.L. and C.Y.). We thank the National Energy Research Scientific Computing (NERSC) center for the computational resources. This work is also partially supported by the National Key Basic Research Program (2011CB921404), by NSFC (21421063, 91021004, 21233007), by Chinese Academy of Sciences (CAS) (XDB01020300), and by USTCSCC, SCCAS, Tianjin, and Shanghai Supercomputer Centers. NR 64 TC 10 Z9 10 U1 23 U2 99 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 2016 VL 16 IS 3 BP 1675 EP 1682 DI 10.1021/acs.nanolett.5b04593 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 DG3CE UT WOS:000371946300025 PM 26848505 ER PT J AU Herklotz, A Rus, SF Ward, TZ AF Herklotz, Andreas Rus, Stefania Florina Ward, Thomas Zac TI Continuously Controlled Optical Band Gap in Oxide Semiconductor Thin Films SO NANO LETTERS LA English DT Article DE Strain doping; tin oxide; helium ion implantation; ellipsometry; uniaxial strain ID STRAIN; NANOWIRES; SNO2; SAPPHIRE; ENERGY AB The optical band gap of the prototypical semiconducting oxide SnO2 is shown to be continuously controlled through single axis lattice expansion of nanometric films induced by low-energy helium implantation. While traditional epitaxy-induced strain results in Poisson driven multidirectional lattice changes shown to only allow discrete increases in bandgap, we find that a downward shift in the band gap can be linearly dictated as a function of out-of-plane lattice expansion. Our experimental observations closely match density functional theory that demonstrates that uniaxial strain provides a fundamentally different effect on the band structure than traditional epitaxy-induced multiaxes strain effects. Charge density calculations further support these findings and provide evidence that uniaxial strain can be used to drive orbital hybridization inaccessible with traditional strain engineering techniques. C1 [Herklotz, Andreas; Ward, Thomas Zac] ORNL, Mat Sci & Technol Div, Bethel Valley Rd, Oak Ridge, TN 37831 USA. [Rus, Stefania Florina] Natl Inst Res & Dev Electrochem & Condensed Matte, Renewable Energies Lab Photovolta, Timisoara 300569, Romania. RP Herklotz, A; Ward, TZ (reprint author), ORNL, Mat Sci & Technol Div, Bethel Valley Rd, Oak Ridge, TN 37831 USA.; Rus, SF (reprint author), Natl Inst Res & Dev Electrochem & Condensed Matte, Renewable Energies Lab Photovolta, Timisoara 300569, Romania. EM herklotza@gmail.com; rusflorinastefania@gmail.com; wardtz@ornl.gov RI rus, florina stefania/E-8465-2016; Ward, Thomas/I-6636-2016 OI rus, florina stefania/0000-0001-8505-0733; Ward, Thomas/0000-0002-1027-9186 FU U.S. Department of Energy (DOE), Office of Basic Energy Sciences (BES), Materials Sciences and Engineering Division; DOE-BES FX This effort was wholly supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences (BES), Materials Sciences and Engineering Division, with user projects supported at ORNL's Center for Nanophase Materials Research (CNMS), which is also sponsored by DOE-BES. NR 35 TC 3 Z9 3 U1 14 U2 47 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 2016 VL 16 IS 3 BP 1782 EP 1786 DI 10.1021/acs.nanolett.5b04815 PG 5 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DG3CE UT WOS:000371946300040 PM 26836282 ER PT J AU Chuang, HJ Chamlagain, B Koehler, M Perera, MM Yan, JQ Mandrus, D Tomanek, D Zhou, ZX AF Chuang, Hsun-Jen Chamlagain, Bhim Koehler, Michael Perera, Meeghage Madusanka Yan, Jiaqiang Mandrus, David Tomanek, David Zhou, Zhixian TI Low-Resistance 2D/2D Ohmic Contacts: A Universal Approach to High-Performance WSe2, MoS2, and MoSe2 Transistors SO NANO LETTERS LA English DT Article DE MoS2; WSe2; MoSe2; field-effect transistor; two-dimensional; ohmic contact ID FIELD-EFFECT TRANSISTORS; TRANSITION-METAL DICHALCOGENIDES; GRAPHENE ELECTRODES; MONOLAYER; DEVICE; TRANSPARENT; JUNCTIONS; BARRIER; DIODES; WS2 AB We report a new strategy for fabricating 2D/2D low-resistance ohmic contacts for a variety of transition metal dichalcogenides (TMDs) using van der Waals assembly of substitutionally doped TMDs as drain/source contacts and TMDs with no intentional doping as channel materials. We demonstrate that few-layer WSe2 field-effect transistors (FETs) with 2D/2D contacts exhibit low contact resistances of similar to 0.3 k Omega mu m high on/off ratios up to >10(9), and high drive currents exceeding 320 mu A mu m(-1). These favorable characteristics are combined with a two-terminal field-effect hole mobility mu(FE) approximate to 2 X 10(2) cm(2) V(-1)s(-1) at room temperature, which increases to >2 X 10(3) cm(2) V-1 s(-1) at cryogenic temperatures. We observe a similar performance also in MoS2 and MoSe2 FETs with 2D/2D drain and source contacts. The 2D/2D low-resistance ohmic contacts presented here represent a new device paradigm that overcomes a significant bottleneck in the performance of TMDs and a wide variety of other 2D materials as the channel materials in postsilicon electronics. C1 [Chuang, Hsun-Jen; Chamlagain, Bhim; Perera, Meeghage Madusanka; Zhou, Zhixian] Wayne State Univ, Dept Phys & Astron, Detroit, MI 48201 USA. [Koehler, Michael; Yan, Jiaqiang; Mandrus, David] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Yan, Jiaqiang; Mandrus, David] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Tomanek, David] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA. RP Zhou, ZX (reprint author), Wayne State Univ, Dept Phys & Astron, Detroit, MI 48201 USA. EM zxzhou@wayne.edu RI Perera, Meeghage /D-6100-2017; OI Chamlagain, Bhim/0000-0002-3412-8323 FU NSF [DMR-1308436]; WSU Presidential Research Enhancement Award; NSF/AFOSR EFRI 2-DARE [EFMA-1433459]; Gordon and Betty Moore Foundation's EPiQS [GBMF4416]; National Science Foundation [DMR-1410428] FX H.C., B.C., M.M.P., and Z.Z. acknowledge partial support by NSF grant number DMR-1308436 and the WSU Presidential Research Enhancement Award. D.T. acknowledges partial support by the NSF/AFOSR EFRI 2-DARE grant number #EFMA-1433459. M.K. and D.M. acknowledge support from the Gordon and Betty Moore Foundation's EPiQS Initiative through Grant GBMF4416. J.Y. acknowledges support from the National Science Foundation through award DMR-1410428. NR 47 TC 12 Z9 12 U1 44 U2 171 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 2016 VL 16 IS 3 BP 1896 EP 1902 DI 10.1021/acs.nanolett.5b05066 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 DG3CE UT WOS:000371946300056 PM 26844954 ER PT J AU Xu, XJ Bullock, J Schelhas, LT Stutz, EZ Fonseca, JJ Hettick, M Pool, VL Tai, KF Toney, MF Fang, XS Javey, A Wong, LH Ager, JW AF Xu, Xiaojie Bullock, James Schelhas, Laura T. Stutz, Elias Z. Fonseca, Jose J. Hettick, Mark Pool, Vanessa L. Tai, Kong Fai Toney, Michael F. Fang, Xiaosheng Javey, Ali Wong, Lydia Helena Ager, Joel W. TI Chemical Bath Deposition of p-Type Transparent, Highly Conducting (CuS)(x):(ZnS)(1-x) Nanocomposite Thin Films and Fabrication of Si Heterojunction Solar Cells SO NANO LETTERS LA English DT Article DE transparent conducting materials; p-type; chemical bath deposition; heterojunctions; photovoltaics ID ROOM-TEMPERATURE DEPOSITION; DOPED ZNO FILMS; WIDE-BAND GAP; COVELLITE CUS; OPTOELECTRONIC PROPERTIES; OPTICAL-PROPERTIES; COMPLEXING AGENT; WATER OXIDATION; OXIDE; EFFICIENCY AB P-type transparent conducting films of nanocrystalline (CuS)(x):(ZnS)(1-x) were synthesized by facile and low-cost chemical bath deposition. Wide angle X-ray scattering.(WAXS) and high resolution transmission electron microscopy (HRTEM) were used to evaluate the nanocomposite structure, which consists of sub-5 nm crystallites of sphalerite ZnS and covellite CuS. Film transparency can be controlled by tuning the size of the nanocrystallites, which is achieved by adjusting the concentration of the complexing agent during growth; optimal films have optical transmission above 70% in the visible range of the spectrum. The hole conductivity increases with the fraction of the covellite phase and can be as high as 1000 S cm(-1), which is higher than most reported p-type transparent materials and approaches that of n-type transparent materials such as indium tin oxide (ITO) and aluminum doped zinc oxide (AZO) synthesized at a similar temperature. Heterojunction p-(CuS)(x):(ZnS)(1-x)/n-Si solar cells were fabricated with the nanocomposite film serving as a hole-selective contact. Under 1 sun illumination, an open circuit voltage of 535 mV was observed. This value compares favorably to other emerging heterojunction Si solar cells which use a low temperature process to fabricate the contact, such as single-walled carbon nanotube/Si (370-530 mV) and graphene/Si (360-552 mV). C1 [Xu, Xiaojie; Fang, Xiaosheng] Fudan Univ, Dept Mat Sci, Shanghai 200438, Peoples R China. [Xu, Xiaojie; Bullock, James; Stutz, Elias Z.; Fonseca, Jose J.; Hettick, Mark; Javey, Ali; Ager, Joel W.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Bullock, James; Hettick, Mark; Javey, Ali] Univ Calif Berkeley, Elect Engn & Comp Sci, Berkeley, CA 94720 USA. [Fonseca, Jose J.; Ager, Joel W.] Univ Calif Berkeley, Mat Sci & Engn, Berkeley, CA 94720 USA. [Schelhas, Laura T.; Pool, Vanessa L.; Toney, Michael F.] SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA. [Stutz, Elias Z.] Swiss Fed Inst Technol EPFL, CH-1015 Lausanne, Switzerland. [Tai, Kong Fai; Wong, Lydia Helena] Nanyang Technol Univ, Sch Mat Sci & Engn, Singapore 639798, Singapore. RP Ager, JW (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Ager, JW (reprint author), Univ Calif Berkeley, Mat Sci & Engn, Berkeley, CA 94720 USA. EM JWAger@lbl.gov RI Fang, Xiaosheng/A-8695-2008; Wong, Lydia Helena /A-2239-2011 FU U.S. Department of Energy [DE-AC02-05CH11231]; Division of Materials Science, Office of Science, DOE; Department of Energy through Bay Area Photovoltaic Consortium [DE-EE0004946]; Office of Science of the U.S. Department of Energy [DE-SC0004993]; Singapore Berkeley Initiative for Sustainable Energy (SinBeRISE); U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-76SF00515]; Chinese Scholarship Council FX The authors appreciated helpful discussions and technical support from Kunrong Xu, Aizhao Pan, and Rachel Woods Robinson. Chemical bath deposition and electronic characterization were performed in the Electronic Materials Program, which is supported by the Director, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, which is supported by Division of Materials Science, Office of Science, DOE. Solar cell fabrication and characterization were supported by the Department of Energy through the Bay Area Photovoltaic Consortium under Award Number DE-EE0004946. X-ray photoelectron spectroscopy was performed in collaboration with the Joint Center for Artificial Photosynthesis (JCAP), a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award Number DE-SC0004993. AC Hall effect measurements were performed at Nanyang Technological University with support from the Singapore Berkeley Initiative for Sustainable Energy (SinBeRISE). Use of the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-76SF00515. X.J.X. acknowledges fellowship support from the Chinese Scholarship Council. NR 77 TC 5 Z9 5 U1 31 U2 75 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 2016 VL 16 IS 3 BP 1925 EP 1932 DI 10.1021/acs.nanolett.5b05124 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 DG3CE UT WOS:000371946300060 PM 26855162 ER PT J AU Wheeler, LM Nichols, AW Chernomordik, BD Anderson, NC Beard, MC Neale, NR AF Wheeler, Lance M. Nichols, Asa W. Chernomordik, Boris D. Anderson, Nicholas C. Beard, Matthew C. Neale, Nathan R. TI All-Inorganic Germanium Nanocrystal Films by Cationic Ligand Exchange SO NANO LETTERS LA English DT Article DE Germanium nanocrystal; ligand exchange; inorganic ligand; plasma synthesis; quantum dot ID FIELD-EFFECT TRANSISTORS; COLLOIDAL NANOCRYSTALS; SILICON NANOCRYSTALS; SOLAR-CELLS; SURFACE LIGANDS; QUANTUM DOTS; GAS-PHASE; PASSIVATION; SOLIDS; PBS AB We introduce a new paradigm for group IV nanocrystal surface chemistry based on room temperature surface activation that enables ionic ligand exchange. Germanium nanocrystals synthesized in a gas-phase plasma reactor are functionalized with labile, cationic alkylammonium ligands rather than with traditional covalently bound groups. We employ Fourier transform infrared and H-1 nuclear magnetic resonance spectroscopies to demonstrate the alkylammonium ligands are freely exchanged on the germanium nanocrystal surface with a variety of cationic ligands, including short inorganic ligands such as ammonium and alkali metal cations. This ionic ligand exchange chemistry is used to demonstrate enhanced transport in germanium nanocrystal films following ligand exchange as well as the first photovoltaic device based on an all-inorganic germanium nanocrystal absorber layer cast from solution. This new ligand chemistry should accelerate progress in utilizing germanium and other group IV nanocrystals for optoelectronic applications. C1 [Wheeler, Lance M.; Nichols, Asa W.; Chernomordik, Boris D.; Anderson, Nicholas C.; Beard, Matthew C.; Neale, Nathan R.] Natl Renewable Energy Lab, Chem & Nanosci Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Nichols, Asa W.] West Virginia Wesleyan Coll, Dept Chem, 59 Coll Ave, Buckhannon, WV 26201 USA. RP Wheeler, LM; Neale, NR (reprint author), Natl Renewable Energy Lab, Chem & Nanosci Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM Lance.Wheeler@nrel.gov; Nathan.Neale@nrel.gov OI BEARD, MATTHEW/0000-0002-2711-1355; Anderson, Nicholas/0000-0001-8161-5303 FU Solar Photochemistry program within U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences; US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences; [DE-AC36-08GO28308] FX L.M.W. would like to thank Tom Gennett and Barbara Hughes for glovebox privileges. The Solar Photochemistry program within the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, supported the Ge NC synthesis and surface chemistry conceptual design and experimentation (L.M.W., N.C.A., and N.R.N.). B.D.C. and M.C.B. acknowledge support for Ge NC device work from the Center for Advanced Solar Photophysics (CASP), an Energy Frontier Research Center funded by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences. A.W.N. acknowledges support for NMR data collection by the U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists (WDTS) under the Science Undergraduate Laboratory Internships (SULI) program. All work was performed at NREL under contract number DE-AC36-08GO28308. The U.S. Government retains and the publisher, by accepting the article for publication, acknowledges that the U.S. Government retains a nonexclusive, paid up, irrevocable, worldwide license to publish or reproduce the published form of this work, or allow others to do so, for U.S. Government purposes. NR 46 TC 3 Z9 3 U1 15 U2 44 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 2016 VL 16 IS 3 BP 1949 EP 1954 DI 10.1021/acs.nanolett.5b05192 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 DG3CE UT WOS:000371946300063 PM 26796765 ER PT J AU Tan, GQ Wu, F Zhan, C Wang, J Mu, DB Lu, J Amine, K AF Tan, Guoqiang Wu, Feng Zhan, Chun Wang, Jing Mu, Daobin Lu, Jun Amine, Khalil TI Solid-State Li-Ion Batteries Using Fast, Stable, Glassy Nanocomposite Electrolytes for Good Safety and Long Cycle-Life SO NANO LETTERS LA English DT Article DE Silica matrix; ionic liquid; nanocomposite; solid electrolyte; full cell; Li-ion battery ID LITHIUM-METAL BATTERIES; COMPOSITE ELECTROLYTES; POLYMER ELECTROLYTE; HYBRID ELECTROLYTES; ROOM-TEMPERATURE; SILICA; FILM; LIQUIDS; STORAGE AB The development of safe, stable, and long-life Li-ion batteries is being intensively pursued to enable the electrification of transportation and intelligent grid applications. Here, we report a new solid-state Li-ion battery technology, using a solid nanocomposite electrolyte composed of porous silica matrices with in situ immobilizing Li+-conducting ionic liquid, anode material of MCMB, and cathode material of LiCoO2, LiNi1/3Co1/3Mn1/3O2, or LiFePO4. An injection printing method is used for the electrode/electrolyte preparation. Solid nanocomposite electrolytes exhibit superior performance to the conventional organic electrolytes with regard to safety and cycle-life. They also have a transparent glassy structure with high ionic conductivity and good mechanical strength. Solid-state full cells tested with the various cathodes exhibited high specific capacities, long cycling stability, and excellent high temperature performance. This solid-state battery technology will provide new avenues for the rational engineering of advanced Li-ion batteries and other electrochemical devices. C1 [Tan, Guoqiang; Wu, Feng; Wang, Jing; Mu, Daobin] Beijing Key Lab Environm Sci & Engn, Beijing Inst Technol, Sch Mat Sci & Engn, Beijing 100081, Peoples R China. [Tan, Guoqiang; Zhan, Chun; Lu, Jun; Amine, Khalil] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA. [Wu, Feng; Wang, Jing; Mu, Daobin] Collaborat Innovat Ctr Elect Vehicles Beijing, Beijing 100081, Peoples R China. RP Wu, F (reprint author), Beijing Key Lab Environm Sci & Engn, Beijing Inst Technol, Sch Mat Sci & Engn, Beijing 100081, Peoples R China.; Lu, J (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA.; Wu, F (reprint author), Collaborat Innovat Ctr Elect Vehicles Beijing, Beijing 100081, Peoples R China. EM wufeng863@bit.edu.cn; junlu@anl.gov FU National Basic Research Program of China [2015CB251100]; U.S. Department of Energy [DE-AC0206CH11357]; Vehicle Technologies Office, Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy (EERE) FX This work was supported by the National Basic Research Program of China (2015CB251100). This work was also supported by the U.S. Department of Energy under Contract DE-AC0206CH11357 with the main support provided by the Vehicle Technologies Office, Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy (EERE). We especially thank the collaboration between Beijing Institute of Technology and Argonne National Laboratory under China-U.S. Electric Vehicle and Battery Technology Program. NR 38 TC 10 Z9 10 U1 58 U2 221 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 2016 VL 16 IS 3 BP 1960 EP 1968 DI 10.1021/acs.nanolett.5b05234 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 DG3CE UT WOS:000371946300065 PM 26862941 ER PT J AU Appavoo, K Liu, XZ Menon, V Sfeir, MY AF Appavoo, Kannatassen Liu, Xiaoze Menon, Vinod Sfeir, Matthew Y. TI Excitonic Lasing in Solution-Processed Subwavelength Nanosphere Assemblies SO NANO LETTERS LA English DT Article DE Cavity-free; room-temperature random lasing; solution-processed film; ultrafast dynamics; electron-phonon coupling; near-field enhancement ID AMPLIFIED SPONTANEOUS EMISSION; SEMICONDUCTOR NANOCRYSTALS; RANDOM-MEDIA; LASER ACTION; THIN-FILMS; DYNAMICS; GAIN; CARRIERS; MODES AB Lasing in solution-processed nanomaterials has gained significant interest because of the potential for low-cost integrated photonic devices. Still, a key challenge is to utilize a comprehensive knowledge of the system's spectral and temporal dynamics to design low-threshold lasing devices. Here, we demonstrate intrinsic lasing (without external cavity) at low-threshold in an ultrathin film of coupled, highly crystalline nanospheres with overall thickness on the order of similar to lambda/4. The cavity-free geometry consists of similar to 35 nm zinc oxide nanospheres that collectively localize the in-plane emissive light fields while minimizing scattering losses, resulting in excitonic lasing with fluence thresholds at least an order of magnitude lower than previous UV-blue random and quantum-dot lasers (<75 mu J/cm(2)). Fluence-dependent effects, as quantified by subpicosecond transient spectroscopy, highlight the role of phonon-mediated processes in excitonic lasing. Subpicosecond evolution of distinct lasing modes, together with three-dimensional electromagnetic simulations, indicate a random lasing process, which is in violation of the commonly cited criteria of strong scattering from individual nanostructures and an optically thick sample. Subsequently, an electron hole plasma mechanism is observed with increased fluence. These results suggest that coupled nanostructures with high crystallinity, fabricated by low-cost solution-processing methods, can function as viable building blocks for high-performance optoelectronics devices. C1 [Appavoo, Kannatassen; Sfeir, Matthew Y.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Liu, Xiaoze; Menon, Vinod] CUNY City Coll, Dept Phys, New York, NY 10031 USA. RP Sfeir, MY (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. EM msfeir@bnl.gov FU U.S. DOE Office of Science User Facility, at Brookhaven National Laboratory [DE-SC0012704]; National Science Foundation [DMR 1410249] FX This research used resources of the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science User Facility, at Brookhaven National Laboratory under Contract No. DE-SC0012704. Work at the City College of New York is supported by the National Science Foundation through Grant DMR 1410249. NR 42 TC 0 Z9 0 U1 14 U2 30 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 2016 VL 16 IS 3 BP 2004 EP 2010 DI 10.1021/acs.nanolett.5b05274 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 DG3CE UT WOS:000371946300071 PM 26840127 ER PT J AU Bromley, SL Zhu, B Bishof, M Zhang, X Bothwell, T Schachenmayer, J Nicholson, TL Kaiser, R Yelin, SF Lukin, MD Rey, AM Ye, J AF Bromley, S. L. Zhu, B. Bishof, M. Zhang, X. Bothwell, T. Schachenmayer, J. Nicholson, T. L. Kaiser, R. Yelin, S. F. Lukin, M. D. Rey, A. M. Ye, J. TI Collective atomic scattering and motional effects in a dense coherent medium SO NATURE COMMUNICATIONS LA English DT Article ID COLD ATOMS; MULTIPLE-SCATTERING; RESONANCE FLUORESCENCE; COOPERATIVE SCATTERING; SPONTANEOUS EMISSION; INTERACTING ATOMS; CLASSICAL WAVES; LIGHT INTENSITY; RYDBERG ATOMS; SUPERRADIANCE AB We investigate collective emission from coherently driven ultracold Sr-88 atoms. We perform two sets of experiments using a strong and weak transition that are insensitive and sensitive, respectively, to atomic motion at 1 mu K. We observe highly directional forward emission with a peak intensity that is enhanced, for the strong transition, by >10(3) compared with that in the transverse direction. This is accompanied by substantial broadening of spectral lines. For the weak transition, the forward enhancement is substantially reduced due to motion. Meanwhile, a density-dependent frequency shift of the weak transition (similar to 10% of the natural linewidth) is observed. In contrast, this shift is suppressed to <1% of the natural linewidth for the strong transition. Along the transverse direction, we observe strong polarization dependences of the fluorescence intensity and line broadening for both transitions. The measurements are reproduced with a theoretical model treating the atoms as coherent, interacting radiating dipoles. C1 [Bromley, S. L.; Zhu, B.; Bishof, M.; Zhang, X.; Bothwell, T.; Schachenmayer, J.; Nicholson, T. L.; Rey, A. M.; Ye, J.] Univ Colorado, NIST, Joint Inst Lab Astrophys, 440 UCB, Boulder, CO 80309 USA. [Bromley, S. L.; Zhu, B.; Bishof, M.; Zhang, X.; Bothwell, T.; Schachenmayer, J.; Nicholson, T. L.; Rey, A. M.; Ye, J.] Univ Colorado, Dept Phys, 440 UCB, Boulder, CO 80309 USA. [Kaiser, R.] Univ Nice Sophia Antipolis, CNRS, Inst Nonlineaire Nice, UMR 7335, F-06560 Valbonne, France. [Yelin, S. F.] Univ Connecticut, Dept Phys, Storrs, CT 06269 USA. [Yelin, S. F.; Lukin, M. D.] Harvard Univ, Dept Phys, Cambridge, MA 02138 USA. [Bishof, M.] Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA. [Zhang, X.] Peking Univ, Sch Phys, Int Ctr Quantum Mat, Beijing 100871, Peoples R China. [Nicholson, T. L.] MIT, Ctr Ultracold Atoms, 77 Massachusetts Ave, Cambridge, MA 02139 USA. RP Rey, AM (reprint author), Univ Colorado, NIST, Joint Inst Lab Astrophys, 440 UCB, Boulder, CO 80309 USA.; Rey, AM (reprint author), Univ Colorado, Dept Phys, 440 UCB, Boulder, CO 80309 USA. EM arey@jilau1.colorado.edu; Ye@jila.colorado.edu RI Ye, Jun/C-3312-2011; kaiser, robin/J-3641-2014; OI kaiser, robin/0000-0001-5194-3680; Nicholson, Travis/0000-0002-0503-7991 FU NIST; NSF Physics Frontier Center at JILA; AFOSR; AFOSR-MURI; ARO; DARPA QuASAR; NSF Center for Ultracold Atoms at Harvard-MIT; ITAMP; [ANR-14-CE26-0032] FX We are grateful to Paul Julienne, Chris Greene, John Cooper and Murray Holland for their important insights and stimulating discussions. This research is supported by NIST, NSF Physics Frontier Center at JILA, AFOSR, AFOSR-MURI, ARO, DARPA QuASAR, NSF Center for Ultracold Atoms at Harvard-MIT, ITAMP and ANR-14-CE26-0032. NR 66 TC 18 Z9 18 U1 8 U2 24 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD MAR PY 2016 VL 7 AR 11039 DI 10.1038/ncomms11039 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DG6WZ UT WOS:000372228100001 PM 26984643 ER PT J AU Gilbert, DA Olamit, J Dumas, RK Kirby, BJ Grutter, AJ Maranville, BB Arenholz, E Borchers, JA Liu, K AF Gilbert, Dustin A. Olamit, Justin Dumas, Randy K. Kirby, B. J. Grutter, Alexander J. Maranville, Brian B. Arenholz, Elke Borchers, Julie A. Liu, Kai TI Controllable positive exchange bias via redox-driven oxygen migration SO NATURE COMMUNICATIONS LA English DT Article ID NEUTRON REFLECTOMETRY; MAGNETIC-PROPERTIES; THIN-FILMS; MAGNETORESISTANCE; MECHANISMS; TRANSITION; ANISOTROPY; STATE; TB; GD AB Ionic transport in metal/oxide heterostructures offers a highly effective means to tailor material properties via modification of the interfacial characteristics. However, direct observation of ionic motion under buried interfaces and demonstration of its correlation with physical properties has been challenging. Using the strong oxygen affinity of gadolinium, we design a model system of GdxFe1-x/NiCoO bilayer films, where the oxygen migration is observed and manifested in a controlled positive exchange bias over a relatively small cooling field range. The exchange bias characteristics are shown to be the result of an interfacial layer of elemental nickel and cobalt, a few nanometres in thickness, whose moments are larger than expected from uncompensated NiCoO moments. This interface layer is attributed to a redox-driven oxygen migration from NiCoO to the gadolinium, during growth or soon after. These results demonstrate an effective path to tailoring the interfacial characteristics and interlayer exchange coupling in metal/oxide heterostructures. C1 [Gilbert, Dustin A.; Olamit, Justin; Dumas, Randy K.; Liu, Kai] Univ Calif Davis, Dept Phys, One Shields Ave, Davis, CA 95616 USA. [Gilbert, Dustin A.; Kirby, B. J.; Grutter, Alexander J.; Maranville, Brian B.; Borchers, Julie A.] NIST Ctr Neutron Res, Gaithersburg, MD 20899 USA. [Dumas, Randy K.] Univ Gothenburg, Dept Phys, S-41296 Gothenburg, Sweden. [Arenholz, Elke] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Liu, K (reprint author), Univ Calif Davis, Dept Phys, One Shields Ave, Davis, CA 95616 USA. EM kailiu@ucdavis.edu RI Dumas, Randy/E-3077-2010; Gilbert, Dustin/G-1683-2011; Liu, Kai/B-1163-2008 OI Dumas, Randy/0000-0001-5505-2172; Gilbert, Dustin/0000-0003-3747-3883; Liu, Kai/0000-0001-9413-6782 FU NSF [DMR-1008791, ECCS-1232275, DMR-1543582]; NRC Research Associateship programme; Swedish Research Council (VR) FX This work has been supported by the NSF (DMR-1008791, ECCS-1232275 and DMR-1543582). D.A.G. and A.J.G. acknowledges the support of the NRC Research Associateship programme. R.K.D. acknowledges support from the Swedish Research Council (VR). The work at the Advanced Light Source was supported by the Director, Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy (DEAC02-05CH11231). NR 48 TC 9 Z9 9 U1 24 U2 58 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD MAR PY 2016 VL 7 AR 11050 DI 10.1038/ncomms11050 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DH0UN UT WOS:000372499700001 PM 26996674 ER PT J AU Kraus, D Ravasio, A Gauthier, M Gericke, DO Vorberger, J Frydrych, S Helfrich, J Fletcher, LB Schaumann, G Nagler, B Barbrel, B Bachmann, B Gamboa, EJ Gode, S Granados, E Gregori, G Lee, HJ Neumayer, P Schumaker, W Doppner, T Falcone, RW Glenzer, SH Roth, M AF Kraus, D. Ravasio, A. Gauthier, M. Gericke, D. O. Vorberger, J. Frydrych, S. Helfrich, J. Fletcher, L. B. Schaumann, G. Nagler, B. Barbrel, B. Bachmann, B. Gamboa, E. J. Goede, S. Granados, E. Gregori, G. Lee, H. J. Neumayer, P. Schumaker, W. Doeppner, T. Falcone, R. W. Glenzer, S. H. Roth, M. TI Nanosecond formation of diamond and lonsdaleite by shock compression of graphite SO NATURE COMMUNICATIONS LA English DT Article ID X-RAY-DIFFRACTION; PHASE-TRANSITION; HEXAGONAL DIAMONDS; ORIENTED GRAPHITE; TRANSFORMATION; CARBON; GPA; PARAMETERS; MECHANISM; BODY AB The shock-induced transition from graphite to diamond has been of great scientific and technological interest since the discovery of microscopic diamonds in remnants of explosively driven graphite. Furthermore, shock synthesis of diamond and lonsdaleite, a speculative hexagonal carbon polymorph with unique hardness, is expected to happen during violent meteor impacts. Here, we show unprecedented in situ X-ray diffraction measurements of diamond formation on nanosecond timescales by shock compression of pyrolytic as well as polycrystalline graphite to pressures from 19 GPa up to 228 GPa. While we observe the transition to diamond starting at 50 GPa for both pyrolytic and polycrystalline graphite, we also record the direct formation of lonsdaleite above 170 GPa for pyrolytic samples only. Our experiment provides new insights into the processes of the shock-induced transition from graphite to diamond and uniquely resolves the dynamics that explain the main natural occurrence of the lonsdaleite crystal structure being close to meteor impact sites. C1 [Kraus, D.; Barbrel, B.; Falcone, R. W.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Ravasio, A.; Gauthier, M.; Fletcher, L. B.; Nagler, B.; Gamboa, E. J.; Goede, S.; Granados, E.; Lee, H. J.; Schumaker, W.; Glenzer, S. H.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Gericke, D. O.] Univ Warwick, Dept Phys, Ctr Fus Space & Astrophys, Coventry CV4 7AL, W Midlands, England. [Vorberger, J.] Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany. [Vorberger, J.] Helmholtz Zentrum Dresden Rossendorf, Inst Radiat Phys, Bautzner Landstr 400, D-01328 Dresden, Germany. [Frydrych, S.; Helfrich, J.; Schaumann, G.; Roth, M.] Tech Univ Darmstadt, Inst Kernphys, Schlossgartenstr 9, D-64289 Darmstadt, Germany. [Bachmann, B.; Doeppner, T.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Gregori, G.] Univ Oxford, Dept Phys, Parks Rd, Oxford OX1 3PU, England. [Neumayer, P.] GSI Helmholtzzentrum Schwerionenforsch GmbH, Planckstr 1, D-64291 Darmstadt, Germany. RP Kraus, D (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. EM dominik.kraus@berkeley.edu RI Vorberger, Jan/D-9162-2015; gauthier, Maxence/K-2578-2014 OI gauthier, Maxence/0000-0001-6608-9325 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-76SF00515]; US Department of Energy Office of Science, Fusion Energy Science [SF00515]; US Department of Energy, Office of Science, Office of Fusion Energy Sciences; National Nuclear Security Administration [DE-FG52-10NA29649, DE-NA0001859]; DOE Office of Science, Fusion Energy Science [FWP 100182]; German Bundesministerium fur Bildung und Forschung [05P12RDFA1, 06DA9043I]; Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX Use of the Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-76SF00515. This work was performed at the Matter at Extreme Conditions (MEC) instrument of LCLS, supported by the US Department of Energy Office of Science, Fusion Energy Science under contract No. SF00515. D.K., B. Barbrel and R.W.F. acknowledge support by the US Department of Energy, Office of Science, Office of Fusion Energy Sciences and by the National Nuclear Security Administration under Award Numbers DE-FG52-10NA29649 and DE-NA0001859. SLAC HED is supported by DOE Office of Science, Fusion Energy Science under FWP 100182. S.F., J.H. and M.R. were supported by German Bundesministerium fur Bildung und Forschung project Nos. 05P12RDFA1 and 06DA9043I. The work of B. Bachmann and T.D. was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344. NR 38 TC 8 Z9 8 U1 20 U2 56 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD MAR PY 2016 VL 7 AR 10970 DI 10.1038/ncomms10970 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DG6IE UT WOS:000372186800001 PM 26972122 ER PT J AU Richards, WD Tsujimura, T Miara, LJ Wang, Y Kim, JC Ong, SP Uechi, I Suzuki, N Ceder, G AF Richards, William D. Tsujimura, Tomoyuki Miara, Lincoln J. Wang, Yan Kim, Jae Chul Ong, Shyue Ping Uechi, Ichiro Suzuki, Naoki Ceder, Gerbrand TI Design and synthesis of the superionic conductor Na10SnP2S12 SO NATURE COMMUNICATIONS LA English DT Article ID GLASS-CERAMIC ELECTROLYTES; SODIUM-ION BATTERIES; SOLID-ELECTROLYTE; ENERGY-STORAGE; COEFFICIENTS; LI10GEP2S12; TRANSPORT; DYNAMICS; PATH AB Sodium-ion batteries are emerging as candidates for large-scale energy storage due to their low cost and the wide variety of cathode materials available. As battery size and adoption in critical applications increases, safety concerns are resurfacing due to the inherent flammability of organic electrolytes currently in use in both lithium and sodium battery chemistries. Development of solid-state batteries with ionic electrolytes eliminates this concern, while also allowing novel device architectures and potentially improving cycle life. Here we report the computation-assisted discovery and synthesis of a high-performance solid-state electrolyte material: Na10SnP2S12, with room temperature ionic conductivity of 0.4 mScm(-1) rivalling the conductivity of the best sodium sulfide solid electrolytes to date. We also computationally investigate the variants of this compound where tin is substituted by germanium or silicon and find that the latter may achieve even higher conductivity. C1 [Richards, William D.; Wang, Yan; Kim, Jae Chul; Ceder, Gerbrand] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. [Tsujimura, Tomoyuki; Suzuki, Naoki] Samsung R&D Inst Japan, Minoh Semba Ctr Bldg 13F,Semba Nishi 2-1-11, Osaka 5620036, Japan. [Miara, Lincoln J.] Samsung Adv Inst Technol USA, 255 Main St,Suite 702, Cambridge, MA 02142 USA. [Kim, Jae Chul; Ceder, Gerbrand] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Ong, Shyue Ping] Univ Calif San Diego, Dept NanoEngn, La Jolla, CA 92093 USA. [Ceder, Gerbrand] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. RP Ceder, G (reprint author), MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA.; Ceder, G (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Ceder, G (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. EM gceder@berkeley.edu RI Wang, Yan/G-8061-2011; Ong, Shyue Ping/D-7573-2014 OI Wang, Yan/0000-0002-8648-2172; Ong, Shyue Ping/0000-0001-5726-2587 FU National Science Foundation [ACI-1053575]; Samsung Advanced Institute of Technology FX We thank Dr Rahul Malik for comments on an early version of the manuscript. This work was supported by Samsung Advanced Institute of Technology and computational resources were provided by the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1053575. NR 45 TC 10 Z9 11 U1 46 U2 134 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD MAR PY 2016 VL 7 AR 11009 DI 10.1038/ncomms11009 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DG6WK UT WOS:000372226600001 PM 26984102 ER PT J AU Bienfait, A Pla, JJ Kubo, Y Stern, M Zhou, X Lo, CC Weis, CD Schenkel, T Thewalt, MLW Vion, D Esteve, D Julsgaard, B Molmer, K Morton, JJL Bertet, P AF Bienfait, A. Pla, J. J. Kubo, Y. Stern, M. Zhou, X. Lo, C. C. Weis, C. D. Schenkel, T. Thewalt, M. L. W. Vion, D. Esteve, D. Julsgaard, B. Molmer, K. Morton, J. J. L. Bertet, P. TI Reaching the quantum limit of sensitivity in electron spin resonance SO NATURE NANOTECHNOLOGY LA English DT Article ID MAGNETIC-RESONANCE; EPR EXPERIMENTS; SILICON; AMPLIFICATION; NOISE AB The detection and characterization of paramagnetic species by electron spin resonance (ESR) spectroscopy is widely used throughout chemistry, biology and materials science(1), from in vivo imaging(2) to distance measurements in spin-labelled proteins(3). ESR relies on the inductive detection of microwave signals emitted by the spins into a coupled microwave resonator during their Larmor precession. However, such signals can be very small, prohibiting the application of ESR at the nanoscale (for example, at the single-cell level or on individual nanoparticles). Here, using a Josephson parametric microwave amplifier combined with high-quality-factor superconducting microresonators cooled at millikelvin temperatures, we improve the state-of-the-art sensitivity of inductive ESR detection by nearly four orders of magnitude(4,5). We demonstrate the detection of 1,700 bismuth donor spins in silicon within a single Hahn(6) echo with unit signal-to-noise ratio, reduced to 150 spins by averaging a single Carr-Purcell-Meiboom-Gill sequence(7). This unprecedented sensitivity reaches the limit set by quantum fluctuations of the electromagnetic field instead of thermal or technical noise, which constitutes a novel regime for magnetic resonance. The detection volume of our resonator is similar to 0.02 nl, and our approach can be readily scaled down further to improve sensitivity, providing a new versatile toolbox for ESR at the nanoscale. C1 [Bienfait, A.; Kubo, Y.; Stern, M.; Zhou, X.; Vion, D.; Esteve, D.; Bertet, P.] Univ Paris Saclay, CEA Saclay, CNRS, Quantron Grp,SPEC,CEA, F-91191 Gif Sur Yvette, France. [Pla, J. J.; Lo, C. C.; Morton, J. J. L.] UCL, London Ctr Nanotechnol, London WC1H 0AH, England. [Stern, M.] Bar Ilan Univ, Quantum Nanoelect Lab, BINA, Ramat Gan, Israel. [Zhou, X.] CNRS, Inst Elect Microelect & Nanotechnol, ISEN Dept, UMR 8520, Ave Poincare,CS 60069, F-59652 Villeneuve Dascq, France. [Weis, C. D.; Schenkel, T.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Accelerator Technol & Appl Phys Div, Berkeley, CA 94720 USA. [Thewalt, M. L. W.] Simon Fraser Univ, Dept Phys, Burnaby, BC V5A 1S6, Canada. [Julsgaard, B.; Molmer, K.] Aarhus Univ, Dept Phys & Astron, Ny Munkegade 120, DK-8000 Aarhus C, Denmark. RP Bertet, P (reprint author), Univ Paris Saclay, CEA Saclay, CNRS, Quantron Grp,SPEC,CEA, F-91191 Gif Sur Yvette, France. EM patrice.bertet@cea.fr RI Kubo, Yuimaru/I-6546-2013; Morton, John/I-3515-2013 OI Kubo, Yuimaru/0000-0001-5803-4287; FU European Community through European Research Council [615767, 279781, 630070]; European Community through the QIPC project SCALEQIT; C'Nano IdF through the QUANTROCRYOproject; Royal Society; Royal Commission for the Exhibition of 1851; Villum Foundation; Office of Science of the US Department of Energy [DE-AC02-05CH11231] FX The authors acknowledge technical support from P. Senat, D. Duet, J.-C. Tack, P. Pari, P. Forget, as well as useful discussions within the Quantronics Group. The authors also acknowledge support from the European Community's Seventh Framework Programme (FP7/2007-2013) through European Research Council grants nos. 615767 (CIRQUSS), 279781 (ASCENT) and 630070 (quRAM) and through the QIPC project SCALEQIT, and from C'Nano IdF through the QUANTROCRYOproject. J.J.L.M. is supported by the Royal Society. C.C. Lo is supported by the Royal Commission for the Exhibition of 1851. B. Julsgaard and K. Molmer acknowledge support from the Villum Foundation. C.D.W. and T.S. acknowledge support from the Office of Science of the US Department of Energy under contract no. DE-AC02-05CH11231. NR 30 TC 13 Z9 13 U1 25 U2 62 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1748-3387 EI 1748-3395 J9 NAT NANOTECHNOL JI Nat. Nanotechnol. PD MAR PY 2016 VL 11 IS 3 BP 253 EP 257 DI 10.1038/NNANO.2015.282 PG 5 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA DG4GE UT WOS:000372028900013 PM 26657787 ER PT J AU Herbst, FA Lunsmann, V Kjeldal, H Jehmlich, N Tholey, A von Bergen, M Nielsen, JL Hettich, RL Seifert, J Nielsen, PH AF Herbst, Florian-Alexander Luensmann, Vanessa Kjeldal, Henrik Jehmlich, Nico Tholey, Andreas von Bergen, Martin Nielsen, Jeppe Lund Hettich, Robert L. Seifert, Jana Nielsen, Per Halkjaer TI Enhancing metaproteomicsThe value of models and defined environmental microbial systems SO PROTEOMICS LA English DT Review DE Community proteomics; Metaproteomics; Microbiology; Microbiota; Model systems ID BIOLOGICAL PHOSPHORUS REMOVAL; WASTE-WATER TREATMENT; IN-VITRO MODEL; EXTRACELLULAR POLYMERIC SUBSTANCES; SCALE CONSTRUCTED WETLAND; INNATE IMMUNE-SYSTEM; HUMAN GUT MICROBIOTA; CAENORHABDITIS-ELEGANS; ACTIVATED-SLUDGE; CANDIDATUS-ACCUMULIBACTER AB Metaproteomicsthe large-scale characterization of the entire protein complement of environmental microbiota at a given point in timehas provided new features to study complex microbial communities in order to unravel these black boxes. New technical challenges arose that were not an issue for classical proteome analytics before that could be tackled by the application of different model systems. Here, we review different current and future model systems for metaproteome analysis. Following a short introduction to microbial communities and metaproteomics, we introduce model systems for clinical and biotechnological research questions including acid mine drainage, anaerobic digesters, and activated sludge. Model systems are useful to evaluate the challenges encountered within (but not limited to) metaproteomics, including species complexity and coverage, biomass availability, or reliable protein extraction. The implementation of model systems can be considered as a step forward to better understand microbial community responses and ecological functions of single member organisms. In the future, improvements are necessary to fully explore complex environmental systems by metaproteomics. C1 [Herbst, Florian-Alexander; Kjeldal, Henrik; von Bergen, Martin; Nielsen, Jeppe Lund; Nielsen, Per Halkjaer] Aalborg Univ, Ctr Microbial Communities, Dept Chem & Biosci, Fredrik Bajers Vej 7H, DK-9220 Aalborg E, Denmark. [Luensmann, Vanessa; Jehmlich, Nico; von Bergen, Martin] UFZ Helmholtz Ctr Environm Res, Dept Prote, Leipzig, Germany. [Luensmann, Vanessa] UFZ Helmholtz Ctr Environm Res, Dept Environm Biotechnol, Leipzig, Germany. [Tholey, Andreas] Univ Kiel, Systemat Proteome Res & Bioanalyt, Inst Expt Med, Kiel, Germany. [Hettich, Robert L.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN USA. [Seifert, Jana] Univ Hohenheim, Inst Anim Sci, Stuttgart, Germany. RP Herbst, FA (reprint author), Aalborg Univ, Ctr Microbial Communities, Dept Chem & Biosci, Fredrik Bajers Vej 7H, DK-9220 Aalborg E, Denmark. EM fah@bio.aau.dk RI Jehmlich, Nico/B-5403-2009; Hettich, Robert/N-1458-2016; Tholey, Andreas /B-3407-2010; von Bergen, Martin/D-7960-2011; OI Hettich, Robert/0000-0001-7708-786X; Herbst, Florian-Alexander/0000-0002-4570-9158; Nielsen, Per Halkjaer/0000-0002-6402-1877; Nielsen, Jeppe Lund/0000-0002-8747-6938 FU U.S. DOE-BER; Innovation Fund Denmark (EcoDesign MBR); Innovation Fund Denmark (NomiGas); Danish Council for Independent Research; Aalborg University, Denmark; Carl-Zeiss-Stiftung; DFG-Cluster of Excellence "Inflammation at Interfaces", CL-X FX R.L.H. acknowledges funding from the U.S. DOE-BER for the AMD proteome research. Part of this research (F.A.H., H.K., J.L.N., P.H.N.) was supported by the Innovation Fund Denmark (EcoDesign MBR and NomiGas), the Danish Council for Independent Research and Aalborg University, Denmark. J.S. acknowledges funding from the Carl-Zeiss-Stiftung. A.T. was supported by the DFG-Cluster of Excellence "Inflammation at Interfaces", CL-X. NR 164 TC 3 Z9 3 U1 12 U2 28 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1615-9853 EI 1615-9861 J9 PROTEOMICS JI Proteomics PD MAR PY 2016 VL 16 IS 5 SI SI BP 783 EP 798 DI 10.1002/pmic.201500305 PG 16 WC Biochemical Research Methods; Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA DG3XP UT WOS:000372004700007 PM 26621789 ER PT J AU Chialvo, AA Vlcek, L AF Chialvo, Ariel A. Vlcek, Lukas TI "Thought experiments" as dry-runs for "tough experiments": novel approaches to the hydration behavior of oxyanions SO PURE AND APPLIED CHEMISTRY LA English DT Article DE computer simulation; electrolytes; hydration; ICSC-34; neutron diffraction; speciation ID X-RAY-DIFFRACTION; CONCENTRATED AQUEOUS-SOLUTIONS; MOLECULAR-DYNAMICS SIMULATION; MAGNESIUM-SULFATE SOLUTIONS; ION-ASSOCIATION CONSTANTS; TRANSITION-METAL SULFATES; NEUTRON-SCATTERING; ELECTROLYTE-SOLUTIONS; SOLVATION STRUCTURE; RAMAN-SPECTROSCOPY AB We explore the deconvolution of correlations for the interpretation of the microstructural behavior of aqueous electrolytes according to the neutron diffraction with isotopic substitution (NDIS) approach toward the experimental determination of ion coordination numbers of systems involving oxyanions, in particular, sulfate anions. We discuss the alluded interplay in the title of this presentation, emphasized the expectations, and highlight the significance of tackling the challenging NDIS experiments. Specifically, we focus on the potential occurrence of Ni2+center dot center dot center dot SO42- pair formation, identify its signature, suggest novel ways either for the direct probe of the contact ion pair (CIP) strength and the subsequent correction of its effects on the measured coordination numbers, or for the determination of anion coordination numbers free of CIP contributions through the implementation of null-cation environments. For that purpose we perform simulations of NiSO4 aqueous solutions at ambient conditions to generate the distribution functions required in the analysis (a) to identify the individual partial contributions to the total neutron-weighted distribution function, (b) to isolate and assess the contribution of Ni2+center dot center dot center dot SO42- pair formation, (c) to test the accuracy of the neutron diffraction with isotope substitution based coordination calculations and X-ray diffraction based assumptions, and (d) to describe the water coordination around both the sulfur and oxygen sites of the sulfate anion. We finally discuss the strength of this interplay on the basis of the inherent molecular simulation ability to provide all pair correlation functions that fully characterize the system microstructure and allows us to "reconstruct" the eventual NDIS output, i.e., to take an atomistic "peek" (e.g., see Figure 1) at the local environment around the isotopically-labeled species before any experiment is ever attempted, and ultimately, to test the accuracy of the "measured" NDIS-based coordination numbers against the actual values by the "direct" counting. C1 [Chialvo, Ariel A.; Vlcek, Lukas] Oak Ridge Natl Lab, Div Chem Sci, Geochem & Interfacial Sci Grp, Oak Ridge, TN 37831 USA. [Vlcek, Lukas] Oak Ridge Natl Lab, Joint Inst Computat Sci, Oak Ridge, TN 37831 USA. RP Chialvo, AA (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Geochem & Interfacial Sci Grp, Oak Ridge, TN 37831 USA. EM ovlaich@gmail.com RI Vlcek, Lukas/N-7090-2013; OI Vlcek, Lukas/0000-0003-4782-7702; Chialvo, Ariel/0000-0002-6091-4563 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division FX This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division. NR 81 TC 0 Z9 0 U1 8 U2 20 PU WALTER DE GRUYTER GMBH PI BERLIN PA GENTHINER STRASSE 13, D-10785 BERLIN, GERMANY SN 0033-4545 EI 1365-3075 J9 PURE APPL CHEM JI Pure Appl. Chem. PD MAR PY 2016 VL 88 IS 3 BP 163 EP 176 DI 10.1515/pac-2015-1002 PG 14 WC Chemistry, Multidisciplinary SC Chemistry GA DG4TS UT WOS:000372066300002 ER PT J AU Meija, J Coplen, TB Berglund, M Brand, WA De Bievre, P Groning, M Holden, NE Irrgeher, J Loss, RD Walczyk, T Prohaska, T AF Meija, Juris Coplen, Tyler B. Berglund, Michael Brand, Willi A. De Bievre, Paul Groening, Manfred Holden, Norman E. Irrgeher, Johanna Loss, Robert D. Walczyk, Thomas Prohaska, Thomas TI Atomic weights of the elements 2013 (IUPAC Technical Report) SO PURE AND APPLIED CHEMISTRY LA English DT Article DE atomic weights; atomic-weight intervals; cadmium; ciaaw.org; conventional atomic-weight values; half-life; IUPAC Technical Report; molybdenum; selenium; standard atomic weight; standardization; thorium; uranium ID ABSOLUTE ISOTOPIC ABUNDANCE; MASS-SPECTROMETRY; RATIO; TH-230; SEA; CHLORINE; VALUES; OCEAN; SMOW; GAS AB The biennial review of atomic-weight determinations and other cognate data has resulted in changes for the standard atomic weights of 19 elements. The standard atomic weights of four elements have been revised based on recent determinations of isotopic abundances in natural terrestrial materials: cadmium to 112.414(4) from 112.411(8), molybdenum to 95.95(1) from 95.96(2), selenium to 78.971(8) from 78.96(3), and thorium to 232.0377(4) from 232.038 06(2). The Commission on Isotopic Abundances and Atomic Weights (claaw.org) also revised the standard atomic weights of fifteen elements based on the 2012 Atomic Mass Evaluation: aluminium (aluminum) to 26.981 5385(7) from 26.981 5386(8), arsenic to 74.921 595(6) from 74.921 60(2), beryllium to 9.012 1831(5) from 9.012 182(3), caesium (cesium) to 132.905 451 96(6) from 132.905 4519(2), cobalt to 58.933 194(4) from 58.933 195(5), fluorine to 18.998 403 163(6) from 18.998 4032(5), gold to 196.966 569(5) from 196.966 569(4), holmium to 164.930 33(2) from 164.930 32(2), manganese to 54.938 044(3) from 54.938 045(5), niobium to 92.906 37(2) from 92.906 38(2), phosphorus to 30.973 761 998(5) from 30.973 762(2), praseodymium to 140.907 66(2) from 140.907 65(2), scandium to 44.955 908(5) from 44.955 912(6), thulium to 168.934 22(2) from 168.934 21(2), and yttrium to 88.905 84(2) from 88.905 85(2). The Commission also recommends the standard value for the natural terrestrial uranium isotope ratio, N(U-238)/N(U-235) = 137.8(1). C1 [Meija, Juris] Natl Res Council Canada, Ottawa, ON, Canada. [Coplen, Tyler B.] US Geol Survey, 959 Natl Ctr, Reston, VA 22092 USA. [Berglund, Michael] Inst Reference Mat & Measurements, Geel, Belgium. [Brand, Willi A.] Max Planck Inst Biogeochem, D-07745 Jena, Germany. [Groening, Manfred] IAEA, Seibersdorf, Austria. [Holden, Norman E.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Irrgeher, Johanna] Helmholtz Ctr Mat & Coastal Res Geesthacht, Geesthacht, Germany. [Loss, Robert D.] Curtin Univ Technol, Dept Appl Phys, Perth, WA, Australia. [Walczyk, Thomas] Natl Univ Singapore, Dept Chem Sci, Singapore 117548, Singapore. [Walczyk, Thomas] Natl Univ Singapore, Dept Biochem Med, Singapore 117548, Singapore. [Prohaska, Thomas] Univ Nat Resources & Life Sci, Dept Chem, Vienna, Austria. RP Meija, J (reprint author), Natl Res Council Canada, Ottawa, ON, Canada. EM juris.meija@nrc-cnrc.gc.ca FU IUPAC [2007-038-3-200, 2009-027-1-200, 2011-027-1-200, 2013-032-1-200] FX The following IUPAC projects contributed to this Technical Report: 2007-038-3-200, 2009-027-1-200, 2011-027-1-200, and 2013-032-1-200. NR 56 TC 17 Z9 17 U1 14 U2 24 PU WALTER DE GRUYTER GMBH PI BERLIN PA GENTHINER STRASSE 13, D-10785 BERLIN, GERMANY SN 0033-4545 EI 1365-3075 J9 PURE APPL CHEM JI Pure Appl. Chem. PD MAR PY 2016 VL 88 IS 3 BP 265 EP 291 DI 10.1515/pac-2015-0305 PG 27 WC Chemistry, Multidisciplinary SC Chemistry GA DG4TS UT WOS:000372066300009 ER PT J AU Meija, J Coplen, TB Berglund, M Brand, WA De Bievre, P Groning, M Holden, NE Irrgeher, J Loss, RD Walczyk, T Prohaska, T AF Meija, Juris Coplen, Tyler B. Berglund, Michael Brand, Willi A. De Bievre, Paul Groening, Manfred Holden, Norman E. Irrgeher, Johanna Loss, Robert D. Walczyk, Thomas Prohaska, Thomas TI Isotopic compositions of the elements 2013 (IUPAC Technical Report) SO PURE AND APPLIED CHEMISTRY LA English DT Article DE atomic weight; ciaaw.org; critical evaluation; elements; isotopes; isotopic abundance; IUPAC Technical Report; periodic table ID IONIZATION MASS-SPECTROMETRY; ATOMIC-WEIGHT; REFERENCE SAMPLE; ABUNDANCE RATIOS; ABSOLUTE ABUNDANCE; MOLAR-MASS; MC-ICPMS; GAS; METEORITES; DYSPROSIUM AB The Commission on Isotopic Abundances and Atomic Weights (ciaaw.org) of the International Union of Pure and Applied Chemistry (iupac.org) has revised the Table of Isotopic Compositions of the Elements (TICE). The update involved a critical evaluation of the recent published literature. The new TICE 2013 includes evaluated data from the "best measurement" of the isotopic abundances in a single sample, along with a set of representative isotopic abundances and uncertainties that accommodate known variations in normal terrestrial materials. C1 [Meija, Juris] Natl Res Council Canada, Measurement Sci & Stand, 1200 Montreal Rd,M-12, Ottawa, ON K1A 0R6, Canada. [Coplen, Tyler B.] US Geol Survey, 959 Natl Ctr, Reston, VA 22092 USA. [Berglund, Michael] European Commiss, Inst Reference Mat & Measurements, Joint Res Ctr, Brussels, Belgium. [Brand, Willi A.] Max Planck Inst Biogeochem, D-07745 Jena, Germany. [Groening, Manfred] IAEA, Seibersdorf, Austria. [Holden, Norman E.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Irrgeher, Johanna] Helmholtz Ctr Mat & Coastal Res Geesthacht, Geesthacht, Germany. [Loss, Robert D.] Curtin Univ Technol, Dept Appl Phys, Perth, WA, Australia. [Walczyk, Thomas] Natl Univ Singapore, Dept Chem Sci, Singapore 117548, Singapore. [Walczyk, Thomas] Natl Univ Singapore, Dept Biochem Med, Singapore 117548, Singapore. [Prohaska, Thomas] Univ Nat Resources & Life Sci, Dept Chem, Vienna, Austria. RP Meija, J (reprint author), Natl Res Council Canada, Measurement Sci & Stand, 1200 Montreal Rd,M-12, Ottawa, ON K1A 0R6, Canada. EM juris.meija@nrc-cnrc.gc.ca FU IUPAC [2009-025-1-200, 2009-029-1-200, 2011-027-1-200] FX We thank Prof. J. Stohner (Zurich University of Applied Sciences) and several anonymous reviewers for constructive comments that improved the original manuscript. The financial support given by all coauthor institutions made this report possible. We also wish to gratefully acknowledge the intellectual contributions of past members of SIAM who provided us the predecessor TICE reports. Any use of trade, firm, or product names is for descriptive purposes only and does not imply endorsement by the Government of Canada, U.S. Government or the International Atomic Energy Agency. The following IUPAC Projects contributed to this Technical Report: 2009-025-1-200, 2009-029-1-200, and 2011-027-1-200. NR 88 TC 15 Z9 15 U1 16 U2 24 PU WALTER DE GRUYTER GMBH PI BERLIN PA GENTHINER STRASSE 13, D-10785 BERLIN, GERMANY SN 0033-4545 EI 1365-3075 J9 PURE APPL CHEM JI Pure Appl. Chem. PD MAR PY 2016 VL 88 IS 3 BP 293 EP 306 DI 10.1515/pac-2015-0503 PG 14 WC Chemistry, Multidisciplinary SC Chemistry GA DG4TS UT WOS:000372066300010 ER PT J AU Usoltsev, I Eichler, R Wang, Y Even, J Yakushev, A Haba, H Asai, M Brand, H Di Nitto, A Dullmann, CE Fangli, F Hartmann, W Huang, M Jager, E Kaji, D Kanaya, J Kaneya, Y Khuyagbaatar, J Kindler, B Kratz, JV Krier, J Kudou, Y Kurz, N Lommel, B Miyashita, S Morimoto, K Morita, K Murakami, M Nagame, Y Nitsche, H Ooe, K Sato, TK Schadel, M Steiner, J Steinegger, P Sumita, T Takeyama, M Tanaka, K Toyoshima, A Tsukada, K Turler, A Wakabayashi, Y Wiehl, N Yamaki, S Qin, Z AF Usoltsev, I. Eichler, R. Wang, Y. Even, J. Yakushev, A. Haba, H. Asai, M. Brand, H. Di Nitto, A. Duellmann, Ch. E. Fangli, F. Hartmann, W. Huang, M. Jaeger, E. Kaji, D. Kanaya, J. Kaneya, Y. Khuyagbaatar, J. Kindler, B. Kratz, J. V. Krier, J. Kudou, Y. Kurz, N. Lommel, B. Miyashita, S. Morimoto, K. Morita, K. Murakami, M. Nagame, Y. Nitsche, H. Ooe, K. Sato, T. K. Schaedel, M. Steiner, J. Steinegger, P. Sumita, T. Takeyama, M. Tanaka, K. Toyoshima, A. Tsukada, K. Tuerler, A. Wakabayashi, Y. Wiehl, N. Yamaki, S. Qin, Z. TI Decomposition studies of group 6 hexacarbonyl complexes. Part 1: Production and decomposition of Mo(CO)(6) and W(CO)(6) SO RADIOCHIMICA ACTA LA English DT Article DE Transition metals; carbonyl complexes; transactinides; group 6; seaborgium; thermal stability ID NUCLEAR-DATA SHEETS; SUPERHEAVY ELEMENTS; CARBONYL-COMPLEXES; METAL-CARBONYLS; CHEMISTRY; ADSORPTION; SURFACES; CO; ENERGY AB Chemical studies of superheavy elements require fast and efficient techniques, due to short half-lives and low production rates of the investigated nuclides. Here, we advocate for using a tubular flow reactor for assessing the thermal stability of the Sg carbonyl complex Sg(CO)(6). The experimental setup was tested with Mo and W carbonyl complexes, as their properties are established and supported by theoretical predictions. The suggested approach proved to be effective in discriminating between the thermal stabilities of Mo(CO)(6) and W(CO)(6). Therefore, an experimental verification of the predicted Sg-CO bond dissociation energy seems to be feasible by apply-ing this technique. By investigating the effect of Mo-104,Mo-105 beta-decay on the formation of Tc-104,Tc-105 carbonyl complex, we estimated the lower reaction time limit for the metal carbonyl synthesis in the gas phase to be more than 100ms. We examined further the influence of the wall material of the recoil chamber, the carrier gas composition, the gas flow rate, and the pressure on the production yield of Mo-104(CO)(6), so that the future stability tests with Sg(CO)(6) can be optimized accordingly. C1 [Usoltsev, I.; Steinegger, P.; Tuerler, A.] Univ Bern, CH-3012 Bern, Switzerland. [Usoltsev, I.; Steinegger, P.; Tuerler, A.] Paul Scherrer Inst, CH-5232 Villigen, Switzerland. [Wang, Y.; Fangli, F.; Qin, Z.] Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China. [Even, J.; Duellmann, Ch. E.; Khuyagbaatar, J.; Wiehl, N.] Helmholtz Inst Mainz, D-55099 Mainz, Germany. [Even, J.] TRIUMF, 4004 Wesbrook Mall, Vancouver, BC V6T 2A3, Canada. [Yakushev, A.; Brand, H.; Duellmann, Ch. E.; Hartmann, W.; Jaeger, E.; Khuyagbaatar, J.; Kindler, B.; Krier, J.; Kurz, N.; Lommel, B.; Steiner, J.] GSI Helmholtzzentrum Schwerionenforsch GmbH, D-64291 Darmstadt, Germany. [Di Nitto, A.; Duellmann, Ch. E.; Kratz, J. V.; Wiehl, N.] Johannes Gutenberg Univ Mainz, D-55099 Mainz, Germany. [Haba, H.; Huang, M.; Kaji, D.; Kanaya, J.; Kudou, Y.; Morimoto, K.; Morita, K.; Murakami, M.; Sumita, T.; Takeyama, M.; Tanaka, K.; Wakabayashi, Y.; Yamaki, S.] RIKEN, Nishina Ctr Accelerator Based Sci, 2-1 Hirosawa, Wako, Saitama 3510198, Japan. [Morita, K.] Kyushu Univ, Higashi Ku, Fukuoka 8128581, Japan. [Murakami, M.; Ooe, K.] Niigata Univ, Niigata 9502181, Japan. [Asai, M.; Kaneya, Y.; Miyashita, S.; Nagame, Y.; Sato, T. K.; Schaedel, M.; Toyoshima, A.; Tsukada, K.] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan. [Miyashita, S.] Hiroshima Univ, Higashihiroshima 7398526, Japan. [Nitsche, H.] Univ Calif Berkeley, Berkeley, CA 94720 USA. [Nitsche, H.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Eichler, R (reprint author), Univ Bern, CH-3012 Bern, Switzerland.; Eichler, R (reprint author), Paul Scherrer Inst, CH-5232 Villigen, Switzerland. EM robert.eichler@psi.ch RI Even, Julia/K-1186-2016; Turler, Andreas/D-3913-2014; Eichler, Robert/G-5130-2011 OI Even, Julia/0000-0002-6314-9094; Turler, Andreas/0000-0002-4274-1056; FU Swiss National Science Foundation [200020_144511]; Ministry of Education, Culture, Sports, Science, and Technology, Japan [19002005, 23750072]; Reimei Research Program (Japan Atomic Energy Agency); German Federal Ministry for Education and Research [06MZ7164]; Helmholtz association [VH-NG-723]; Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, Heavy Element Chemistry Program of the U.S. Department of Energy at Lawrence Berkeley National Laboratory [DE-AC02-05CH11231]; National Natural Science Foundation of China [11079006] FX This work was supported by the Swiss National Science Foundation (grant 200020_144511). Part of this work was performed at the RI Beam Factory operated by RIKEN Nishina Center and CNS, University of Tokyo, and was partially supported by the Ministry of Education, Culture, Sports, Science, and Technology, Japan, Grant-in-Aids No. 19002005 and No. 23750072. We thank the ion source and accelerator staff at the RIKEN Nishina Center for accelerator based research for providing intense and stable ion beams. The present work is partially supported by the Reimei Research Program (Japan Atomic Energy Agency), the German Federal Ministry for Education and Research contract No. 06MZ7164, the Helmholtz association contract-No. VH-NG-723, and the Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, Heavy Element Chemistry Program of the U.S. Department of Energy at Lawrence Berkeley National Laboratory under Contract No. DE-AC02-05CH11231, and the National Natural Science Foundation of China (Grant No. 11079006). NR 43 TC 5 Z9 5 U1 5 U2 19 PU WALTER DE GRUYTER GMBH PI BERLIN PA GENTHINER STRASSE 13, D-10785 BERLIN, GERMANY SN 0033-8230 J9 RADIOCHIM ACTA JI Radiochim. Acta PD MAR PY 2016 VL 104 IS 3 BP 141 EP 151 DI 10.1515/ract-2015-2445 PG 11 WC Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA DG2TO UT WOS:000371921300001 ER PT J AU Maiorov, B AF Maiorov, Boris TI A new scaling approach and quantitative angular critical current measurement using magnetization SO SUPERCONDUCTOR SCIENCE & TECHNOLOGY LA English DT Editorial Material ID YBA2CU3O7 SINGLE-CRYSTALS; COATED CONDUCTORS; FILMS C1 [Maiorov, Boris] Los Alamos Natl Lab, CMMS MPA, Los Alamos, NM 87545 USA. RP Maiorov, B (reprint author), Los Alamos Natl Lab, CMMS MPA, Los Alamos, NM 87545 USA. EM maiorov@lanl.gov OI Maiorov, Boris/0000-0003-1885-0436 NR 15 TC 0 Z9 0 U1 3 U2 7 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0953-2048 EI 1361-6668 J9 SUPERCOND SCI TECH JI Supercond. Sci. Technol. PD MAR PY 2016 VL 29 IS 3 AR 030501 DI 10.1088/0953-2048/29/3/030501 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA DG3MG UT WOS:000371973100003 ER PT J AU Ye, LY Li, P Shen, TM Schwartz, J AF Ye, Liyang Li, Pei Shen, Tengming Schwartz, Justin TI Quench degradation limit of multifilamentary Ag/Bi2Sr2CaCu2Ox round wires SO SUPERCONDUCTOR SCIENCE & TECHNOLOGY LA English DT Article DE Bi-2212; superconducting magnet; quench; degradation; high magnetic field; microstructure ID STRAIN AB Understanding safe operating limits of composite superconducting wires is important for the design of superconducting magnets. Here we report measurements of quench-induced critical current density J(c) degradation in commercial Ag/Bi2Sr2CaCu2Ox (Bi-2212) round wires using heater-induced quenches at 4.2 K in self magnetic field that reveal a general degradation behavior. J(c) degradation strongly depends on the local hot spot temperature T-max, and is nearly independent of operating current, the temperature gradient along the conductor dT(max)/d(x), and the temperature rising rate dT(max)/d(x). Both J(c) and n value (where n is an index of the sharpness of the superconductor-to-normal transition) exhibit small but irreversible degradation when Tmax exceeds 400-450 K, and large degradation occurs when Tmax exceeds 550 K. This behavior was consistently found for a series of Bi-2212 wires with widely variable wire architectures and porosity levels in the Bi-2212 filaments, including a wire processed using a standard partial melt process and in which Bi-2212 filaments are porous, an overpressure processed wire in which Bi-2212 filaments are nearly porosity-free and that has a J(c)(4.2 K, self field) exceeding 8000 A mm(-2), and a wire that has nearly no filament to filament bridges after reaction. Microstructural observations of degraded wires reveal cracks in the Bi-2212 filaments perpendicular to the wire axis, indicating that the quench-induced I-c degradation is primarily driven by strain. These results further suggest that the quench degradation temperature limit depends on the strain state of Bi-2212 filaments and this dependence shall be carefully considered when engineering a high-field Bi-2212 magnet. C1 [Ye, Liyang; Li, Pei; Shen, Tengming] Fermilab Natl Accelerator Lab, Magnet Syst Dept, POB 500, Batavia, IL 60510 USA. [Ye, Liyang; Schwartz, Justin] N Carolina State Univ, Dept Mat Sci & Engn, Box 7907, Raleigh, NC 27695 USA. [Ye, Liyang; Shen, Tengming] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Shen, TM (reprint author), Fermilab Natl Accelerator Lab, Magnet Syst Dept, POB 500, Batavia, IL 60510 USA.; Schwartz, J (reprint author), N Carolina State Univ, Dept Mat Sci & Engn, Box 7907, Raleigh, NC 27695 USA.; Shen, TM (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM tshen@fnal.gov; Justin_Schwartz@ncsu.edu RI Schwartz, Justin/D-4124-2009 OI Schwartz, Justin/0000-0002-7590-240X FU Office of High Energy Physics of the US Department of Energy (DOE) [DE-AC02-07CH11359]; US DOE Early Career Award; Joint University-Fermilab Doctoral Program in Accelerator Physics and Technology FX This work was funded by the Office of High Energy Physics of the US Department of Energy (DOE) through Fermi Research Alliance (DE-AC02-07CH11359) and a US DOE Early Career Award to Tengming Shen. Liyang Ye thanks a fellowship from the Joint University-Fermilab Doctoral Program in Accelerator Physics and Technology. We are indebted to Dan Assell and Ryan Mahoney at Fermilab for technical support and colleagues at the Oxford Superconducting Technology and National High Magnetic Field Laboratory for providing us the 27 x 7 wire. NR 30 TC 4 Z9 4 U1 5 U2 8 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0953-2048 EI 1361-6668 J9 SUPERCOND SCI TECH JI Supercond. Sci. Technol. PD MAR PY 2016 VL 29 IS 3 AR 035010 DI 10.1088/0953-2048/29/3/035010 PG 10 WC Physics, Applied; Physics, Condensed Matter SC Physics GA DG3MG UT WOS:000371973100022 ER PT J AU Maligal-Ganesh, RV Xiao, CX Goh, TW Wang, LL Gustafson, J Pei, YC Qi, ZY Johnson, DD Zhang, SR Tao, F Huang, WY AF Maligal-Ganesh, Raghu V. Xiao, Chaoxian Goh, Tian Wei Wang, Lin-Lin Gustafson, Jeffrey Pei, Yuchen Qi, Zhiyuan Johnson, Duane D. Zhang, Shiran Tao, Franklin (Feng) Huang, Wenyu TI A Ship-in-a-Bottle Strategy To Synthesize Encapsulated Intermetallic Nanoparticle Catalysts: Exemplified for Furfural Hydrogenation SO ACS CATALYSIS LA English DT Article DE intermetallic compounds; site isolation; heterogeneous catalysis; core-shell; green chemistry ID TEMPERATURE SOLUTION SYNTHESIS; SOLID-STATE MATERIALS; SELECTIVE HYDROGENATION; GOLD NANOPARTICLES; REACTION PATHWAYS; SHAPE CONTROL; CO OXIDATION; NANOCRYSTALS; ALCOHOL; CONVERSION AB Intermetallic compounds are garnering increasing attention as efficient catalysts for improved selectivity in chemical processes. Here, using a ship-in-a-bottle strategy, we synthesize single-phase platinum-based intermetallic nano particles (NPs) protected by a mesoporous silica (mSiO(2)) shell by heterogeneous reduction and nucleation of Sn, Pb, or Zn in mSiO(2)-encapsulated Pt NPs. For selective hydrogenation of furfural to furfuryl alcohol, a dramatic increase in activity and selectivity is observed when intermetallic NPs catalysts are used in comparison to Pt@mSiO(2). Among the intermetallic NPs, PtSn@mSiO(2), exhibits the best performance, requiring only one-tenth of the quantity of Pt used in Pt@mSiO(2) for similar activity and near 100% selectivity to furfuryl alcohol. A high temperature oxidation reduction treatment easily reverses any carbon deposition-induced catalyst deactivation. X-ray photoelectron spectroscopy shows the importance of surface composition to the activity, whereas density functional theory calculations reveal that the enhanced selectivity on PtSn compared to Pt is due to the different furfural adsorption configurations on the two surfaces. C1 [Maligal-Ganesh, Raghu V.; Xiao, Chaoxian; Goh, Tian Wei; Gustafson, Jeffrey; Pei, Yuchen; Qi, Zhiyuan; Huang, Wenyu] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. [Wang, Lin-Lin; Johnson, Duane D.; Huang, Wenyu] US DOE, Ames Lab, Ames, IA 50011 USA. [Johnson, Duane D.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. [Johnson, Duane D.] Iowa State Univ, Dept Chem & Biol Engn, Ames, IA 50011 USA. [Zhang, Shiran; Tao, Franklin (Feng)] Univ Kansas, Dept Chem, Dept Chem & Petr Engn, Lawrence, KS 66045 USA. RP Huang, WY (reprint author), Iowa State Univ, Dept Chem, Ames, IA 50011 USA. EM whuang@iastate.edu RI Goh, Tian Wei/G-3463-2016; Zhang, Shiran/L-2785-2013; Huang, Wenyu/L-3784-2014; OI Goh, Tian Wei/0000-0002-4141-3392; Zhang, Shiran/0000-0003-3240-5064; Huang, Wenyu/0000-0003-2327-7259; Johnson, Duane/0000-0003-0794-7283 FU Ames Laboratory Royalty Funds; Iowa State University; American Chemical Society Petroleum Research Fund; U.S. Department of Energy, Office of Basic Energy Sciences (BES), Materials Science and Engineering Division; Laboratory-Directed Research and Development funds; U.S. Department of Energy by Iowa State University [DE-AC02-07CH11358] FX This research was supported in part by Ames Laboratory Royalty Funds and Iowa State University startup funds (R.V.M., C.X., T.W.G, J.G., Y.P., Z.Q, W.H.). Acknowledgment is also made to the Donors of the American Chemical Society Petroleum Research Fund for partial support of this research (R.V.M., C.X., T.W.G, J.G., Y.P., Z.Q, W.H.). Support for theory (L.-L.W. and D.D.J) was by the U.S. Department of Energy, Office of Basic Energy Sciences (BES), Materials Science and Engineering Division, as well as internal Laboratory-Directed Research and Development funds (L.-L.W.). The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. We thank G.J. Miller for use of his XRD and XPS, and J. Anderegg for XPS measurements. NR 49 TC 9 Z9 9 U1 35 U2 88 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 2016 VL 6 IS 3 BP 1754 EP 1763 DI 10.1021/acscatal.5b02281 PG 10 WC Chemistry, Physical SC Chemistry GA DG0LE UT WOS:000371755500044 ER PT J AU Zugic, B Karakalos, S Stowers, KJ Biener, MM Biener, J Madix, RJ Friend, CM AF Zugic, Branko Karakalos, Stavros Stowers, Kara J. Biener, Monika M. Biener, Juergen Madix, Robert J. Friend, Cynthia M. TI Continuous Catalytic Production of Methyl Acrylates from Unsaturated Alcohols by Gold: The Strong Effect of C=C Unsaturation on Reaction Selectivity SO ACS CATALYSIS LA English DT Article DE nanoporous gold; green catalysis; selective alcohol oxidation; esterification; methyl acrylate; methyl methacrylate ID NANOPOROUS GOLD; OXIDATIVE ESTERIFICATION; NANOPARTICLE CATALYSTS; METALLIC GOLD; OXYGEN; AU(111); ALDEHYDES; METHANOL AB Here we demonstrate the gas-phase catalytic production of methyl acrylates by oxygen-assisted coupling of methanol with the unsaturated alcohols allyl alcohol and methylallyl alcohol over nanoporous gold (npAu) at atmospheric pressure. Analogous investigations on O-activated Au(110) exhibit the same pattern of reactivity and are used to establish that the competition between methoxy and allyloxy (or methallyloxy) reaction intermediates for adsorption sites, mediated by the reactants themselves, determines the selectivity of reaction. Our results clearly show that the C=C bond substantially increases the binding efficacy of the allyloxy (or methallyloxy), thus requiring extremely high methanol mole fractions (>0.99) in order to achieve comparable surface concentrations of methoxy and produce optimum yields of either methacrylate or methyl methacrylate. Allyloxy and methglyloxy were favored by factors of similar to 100 and similar to 450, respectively, vs methoxy. These values are more than 1 order of magnitude greater than those measured for competitive binding of ethoxy and 1-butoxy vs methoxy, demonstrating the strong effect of the carbon carbon bond unsaturation. The 4.5-fold increase due to the addition of the methyl group in methylallyl alcohol vs allyl alcohol indicates the significant effect of the additional van der Waals interactions between the methyl group and the surface. Gas-phase acidity is also shown to be a good qualitative indicator for the relative binding strength of the alkoxides. This work provides insight into the control of reaction selectivity for coupling reactions and demonstrates the value of fundamental studies on single crystals for establishing key principles governing reaction selectivity. Notably, these oxygen-assisted coupling reactions occur without oxidation of the C=C bond. C1 [Zugic, Branko; Karakalos, Stavros; Stowers, Kara J.; Friend, Cynthia M.] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA. [Madix, Robert J.; Friend, Cynthia M.] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA. [Biener, Monika M.; Biener, Juergen] Lawrence Livermore Natl Lab, Nanoscale Synth & Characterizat Lab, Livermore, CA 94550 USA. RP Friend, CM (reprint author), Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA.; Friend, CM (reprint author), Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA. EM friend@fas.harvard.edu RI Karakalos, Stavros/F-1741-2016 OI Karakalos, Stavros/0000-0002-3428-5433 FU Integrated Mesoscale Architectures for Sustainable Catalysis, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012573]; U.S. Department of Energy by LLNL [DE-AC52-07NA27344] FX This work was supported as part of the Integrated Mesoscale Architectures for Sustainable Catalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under award #DE-SC0012573. Work at LLNL was performed under the auspices of the U.S. Department of Energy by LLNL under Contract DE-AC52-07NA27344. NR 27 TC 6 Z9 7 U1 15 U2 42 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 2016 VL 6 IS 3 BP 1833 EP 1839 DI 10.1021/acscatal.5b02902 PG 7 WC Chemistry, Physical SC Chemistry GA DG0LE UT WOS:000371755500053 ER PT J AU Lee, TS Radak, BK Harris, ME York, DM AF Lee, Tai-Sung Radak, Brian K. Harris, Michael E. York, Darrin M. TI A Two-Metal-Ion-Mediated Conformational Switching Pathway for HDV Ribozyme Activation SO ACS CATALYSIS LA English DT Article DE HDV; HDVr; QM/MM; ribozyme; reaction mechanism; conformation switching; metal ions ID HEPATITIS-DELTA-VIRUS; SELF-CLEAVAGE ACTIVITY; DIVALENT METAL-IONS; MULTICHANNEL REACTION-MECHANISM; ACTIVE-SITE CYTOSINE; HAMMERHEAD RIBOZYME; GENOMIC RIBOZYME; GENERAL ACID; RAMAN CRYSTALLOGRAPHY; CATALYTIC STRATEGIES AB RNA enzymes serve as a potentially powerful platform from which to design catalysts and engineer new biotechnology. A fundamental understanding of these systems provides insight to guide design. The hepatitis delta virus ribozyme (HDVr) is a small, self-cleaving RNA motif widely distributed in nature, which has served as a paradigm for understanding the basic principles of RNA catalysis. Nevertheless, questions remain regarding the precise roles of divalent metal ions and key nucleotides in catalysis. In an effort to establish a reaction mechanism model consistent with available experimental data, we utilize molecular dynamics simulations to explore different conformations and metal ion binding modes along the HDVr reaction path. Building upon recent crystallographic data, our results provide a dynamic model of the HDVr reaction mechanism involving a conformational switch between multiple noncanonical G25:U20 base pair conformations in the active site. These local nucleobase dynamics play an important role in catalysis by modulating the metal binding environments of two Mg2+ ions that support catalysis at different steps of the reaction pathway. The first ion plays a structural role by inducing a base pair flip necessary to obtain the catalytic fold in which C75 moves towards to the scissile phosphate in the active site. Ejection of this ion then permits a second ion to bind elsewhere in the active site and facilitate nucleophile activation. The simulations collectively describe a mechanistic scenario that is consistent with currently available experimental data from crystallography, phosphorothioate substitutions, and chemical probing studies. Avenues for further experimental verification are suggested. C1 [Lee, Tai-Sung; Radak, Brian K.; York, Darrin M.] Rutgers State Univ, Ctr Integrat Prote Res, Piscataway, NJ 08854 USA. [Lee, Tai-Sung; Radak, Brian K.; York, Darrin M.] Rutgers State Univ, Dept Chem & Chem Biol, Piscataway, NJ 08854 USA. [Radak, Brian K.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Harris, Michael E.] Case Western Reserve Univ, Sch Med, Dept Biochem, Cleveland, OH 44106 USA. RP York, DM (reprint author), Rutgers State Univ, Ctr Integrat Prote Res, Piscataway, NJ 08854 USA.; York, DM (reprint author), Rutgers State Univ, Dept Chem & Chem Biol, Piscataway, NJ 08854 USA. EM Darrin.York@rutgers.edu FU National Institutes of Health [GM62248, GM096000]; National Science Foundation [OCI-1053575, TG-MCB110101] FX The authors are grateful for financial support provided by the National Institutes of Health (GM62248 to D.Y. and GM096000 to M.E.H.). This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number OCI-1053575, with project number TG-MCB110101 (D.M.Y.). NR 104 TC 2 Z9 2 U1 4 U2 9 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 2016 VL 6 IS 3 BP 1853 EP 1869 DI 10.1021/acscatal.5b02158 PG 17 WC Chemistry, Physical SC Chemistry GA DG0LE UT WOS:000371755500056 PM 27774349 ER PT J AU Kuhn, EM O'Brien, MH Ciesielski, PN Schell, DJ AF Kuhn, Erik M. O'Brien, Marykate H. Ciesielski, Peter N. Schell, Daniel J. TI Pilot-Scale Batch Alkaline Pretreatment of Corn Stover SO ACS SUSTAINABLE CHEMISTRY & ENGINEERING LA English DT Article DE Lignocellulose; Pretreatment; Alkaline; Sodium hydroxide; Lignin; Scale-up; Enzymatic hydrolysis ID DILUTE-ACID PRETREATMENT; ELECTRON-TRANSFER REACTIONS; COMPARATIVE SUGAR RECOVERY; BIOETHANOL PROCESS; ETHANOL YIELD; IONIC LIQUIDS; LIGNIN; ANTHRAQUINONE; TECHNOLOGIES; SWITCHGRASS AB The goal of biomass pretreatment is to increase the enzymatic digestibility of the plant cell wall polysaccharides to produce sugars for upgrading to biofuels. Alkaline pretreatment has the ability to solubilize much of the lignin in biomass while the carbohydrates remain insoluble. With an increased research focus to produce high-value products from lignin, a low molecular weight, lignin-rich stream in a biorefinery is desirable. This work reports on batch alkaline pretreatment of corn stover conducted using a three-factor, two-level central composite experimental design in a pilot-scale reactor to determine the relationship between sodium hydroxide (NaOH) loading, temperature, and anthraquinone (AQ) charge on solids solubilization, component yields, and enzymatic digestibility of the residual solids. Operating conditions were 100 to 140 degrees C, 40 to 70 mg NaOH/g dry corn stover, and 0.05% to 0.2% (w/w) AQ loading. An enzymatic hydrolysis screening study was performed at 2% cellulose loading. Empirical modeling results showed that NaOH loading and temperature are both significant factors, solubilizing 15% to 35% of the solids and up to 54% of the lignin. Enzymatic hydrolysis of the residual solids produced good monomeric glucose (>90%) and xylose (>70%) yields at the more severe pretreatment conditions. We also found that the AQ charge was not a significant factor at the conditions studied, so efforts to reduce xylan and increase lignin solubilization using this compound were not successful. While good lignin solubilization was achieved, effectively recovering this stream remains a challenge, and demonstrating performance in continuous reactors is still needed. C1 [Kuhn, Erik M.; O'Brien, Marykate H.; Schell, Daniel J.] Natl Renewable Energy Lab, Natl Bioenergy Ctr, 16253 Denver West Pkwy, Golden, CO 80401 USA. [Ciesielski, Peter N.] Natl Renewable Energy Lab, Biosci Ctr, 16253 Denver West Pkwy, Golden, CO 80401 USA. RP Kuhn, EM (reprint author), Natl Renewable Energy Lab, Natl Bioenergy Ctr, 16253 Denver West Pkwy, Golden, CO 80401 USA. EM erik.kuhn@nrel.gov NR 60 TC 0 Z9 0 U1 10 U2 17 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2168-0485 J9 ACS SUSTAIN CHEM ENG JI ACS Sustain. Chem. Eng. PD MAR PY 2016 VL 4 IS 3 BP 944 EP 956 DI 10.1021/acssuschemeng.5b01041 PG 13 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Engineering, Chemical SC Chemistry; Science & Technology - Other Topics; Engineering GA DG0LD UT WOS:000371755400039 ER PT J AU Katahira, R Mittal, A McKinney, K Chen, XW Tucker, MP Johnson, DK Beckham, GT AF Katahira, Rui Mittal, Ashutosh McKinney, Kellene Chen, Xiaowen Tucker, Melvin P. Johnson, David K. Beckham, Gregg T. TI Base-Catalyzed Depolymerization of Biorefinery Lignins SO ACS SUSTAINABLE CHEMISTRY & ENGINEERING LA English DT Article DE Dilute acid pretreatment; Biochemical conversion; Deacetylation; Kraft lignin; Lignin valorization; Lignin depolymerization ID DILUTE-ACID PRETREATMENT; CLEAN FRACTIONATION PRETREATMENT; HIGH-PRESSURE HYDROGENATION; IMPROVED ETHANOL YIELD; SELLING PRICE MESP; CORN STOVER; LIGNOCELLULOSIC BIOMASS; ALKALINE PRETREATMENT; PEROXIDE PRETREATMENT; MAPLE WOOD AB Lignocellulosic biorefineries will produce a substantial pool of lignin-enriched residues, which are currently slated to be burned for heat and power. Going forward, however, valorization strategies for residual solid lignin will be essential to the economic viability of modern biorefineries. To achieve these strategies, effective lignin depolymerization processes will be required that can convert specific lignin-enriched biorefinery substrates into products of sufficient value and market size. Base-catalyzed depolymerization (BCD) of lignin using sodium hydroxide and other basic media has been shown to be an effective depolymerization approach when using technical and isolated lignins relevant to the pulp and paper industry. To gain insights in the application of BCD to lignin-rich, biofuels-relevant residues, here we apply BCD with sodium hydroxide at two catalyst loadings and temperatures of 270, 300, and 330 degrees C for 40 min to residual biomass from typical and emerging biochemical conversion processes. We obtained mass balances for each fraction from BCD, and characterized the resulting aqueous and solid residues using gel permeation chromatography, NMR, and GC-MS. When taken together, these results indicate that a significant fraction (45-78%) of the starting lignin-rich material can be depolymerized to low molecular weight, water-soluble species. The yield of the aqueous soluble fraction depends significantly on biomass processing method used prior to BCD. Namely, dilute acid pretreatment results in lower water-soluble yields compared to biomass processing that involves no acid pretreatment. Also, we find that the BCD product selectivity can be tuned with temperature to give higher yields of methoxyphenols at lower temperature, and a higher relative content of benzenediols with a greater extent of alkylation on the aromatic rings at higher temperature. Overall, this study shows that residual, lignin-rich biomass produced from conventional and emerging biochemical conversion processes can be depolymerized with sodium hydroxide to produce significant yields of low molecular weight aromatics that potentially can be upgraded to fuels or chemicals. C1 [Katahira, Rui; McKinney, Kellene; Chen, Xiaowen; Tucker, Melvin P.; Beckham, Gregg T.] Natl Renewable Energy Lab, Natl Bioenergy Ctr, Golden, CO 80401 USA. [Mittal, Ashutosh; Johnson, David K.] Natl Renewable Energy Lab, Biosci Ctr, Golden, CO 80401 USA. RP Beckham, GT (reprint author), Natl Renewable Energy Lab, Natl Bioenergy Ctr, Golden, CO 80401 USA. EM Gregg.Beckham@nrel.gov FU U.S. Department of Energy (DOE) Bioenergy Technologies Office (BETO) FX We thank the U.S. Department of Energy (DOE) Bioenergy Technologies Office (BETO) for funding this work. We thank Erik Kuhn for supplying DAP-EH and William Michener for GC-MS analysis. The U.S. Government retains and the publisher, by accepting the article for publication, acknowledges that the U.S. Government retains a nonexclusive, paid up, irrevocable, worldwide license to publish or reproduce the published form of this work, or allow others to do so, for U.S. Government purposes. NR 65 TC 10 Z9 10 U1 13 U2 60 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2168-0485 J9 ACS SUSTAIN CHEM ENG JI ACS Sustain. Chem. Eng. PD MAR PY 2016 VL 4 IS 3 BP 1474 EP 1486 DI 10.1021/acssuschemeng.5b01451 PG 13 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Engineering, Chemical SC Chemistry; Science & Technology - Other Topics; Engineering GA DG0LD UT WOS:000371755400100 ER PT J AU Kim, D Vardon, DR Murali, D Sharma, BK Strathmann, TJ AF Kim, Dongwook Vardon, Derek R. Murali, Dheeptha Sharma, Brajendra K. Strathmann, Timothy J. TI Valorization of Waste Lipids through Hydrothermal Catalytic Conversion to Liquid Hydrocarbon Fuels with in Situ Hydrogen Production SO ACS SUSTAINABLE CHEMISTRY & ENGINEERING LA English DT Article DE Waste fats and grease; Hydrogenation; Decarboxylation; Decarbonylation; Deoxygenation; Aqueous phase reforming; Waste-to-energy ID ATOMIC LAYER DEPOSITION; TRANSPORTATION FUELS; BIODIESEL PRODUCTION; PALLADIUM CATALYSTS; RHENIUM CATALYSTS; COFFEE GROUNDS; GREEN DIESEL; FATTY-ACIDS; OLEIC-ACID; BIO-OIL AB We demonstrate hydrothermal (300 degrees C, 10 MPa) catalytic conversion of real waste lipids (e.g., waste vegetable oil, sewer trap grease) to liquid hydrocarbon fuels without net need for external chemical inputs (e.g., H-2 gas, methanol). A supported bimetallic catalyst (Pt-Re/C; 5 wt % of each metal) previously shown to catalyze both aqueous phase reforming of glycerol (a triacylglyceride lipid hydrolysis coproduct) to H-2 gas and conversion of oleic and stearic acid, model unsaturated and saturated fatty acids, to linear alkanes was applied to process real waste lipid feedstocks in water. For reactions conducted with an initially inert headspace gas (N-2), waste vegetable oil (WVO) was fully converted into linear hydrocarbons (C15-C17) and other hydrolyzed byproducts within 4.5 h, and H-2 gas production was observed. Addition of H-2 to the initial reactor headspace accelerated conversion, but net H-2 production was still observed, in agreement with results obtained for aqueous mixtures containing model fatty acids and glycerol. Conversion to liquid hydrocarbons with net H-2 production was also observed for a range of other waste lipid feedstocks (animal fat residuals, sewer trap grease, dry distiller's grain oil, coffee oil residual). These findings demonstrate potential for valorization of waste lipids through conversion to hydrocarbons that are more compatible with current petroleum-based liquid fuels than the biodiesel and biogas products of conventional waste lipid processing technologies. C1 [Kim, Dongwook] Korean Mil Acad, Dept Chem, Seoul 139799, South Korea. [Vardon, Derek R.] Natl Renewable Energy Lab, Natl Bioenergy Ctr, Golden, CO 80401 USA. [Murali, Dheeptha; Sharma, Brajendra K.] Illinois Sustainable Technol Ctr, Champaign, IL 61821 USA. [Strathmann, Timothy J.] Colorado Sch Mines, Dept Civil & Environm Engn, Golden, CO 80401 USA. RP Strathmann, TJ (reprint author), Colorado Sch Mines, Dept Civil & Environm Engn, Golden, CO 80401 USA. EM strthmnn@mines.edu RI Strathmann, Timothy/K-7606-2012; Vardon, Derek/B-8249-2017 OI Strathmann, Timothy/0000-0002-7299-3115; Vardon, Derek/0000-0002-0199-4524 FU STX Scholarship Foundation; National Science Foundation Graduate Research Fellowship [DGE-1144245]; National Science Foundation Division of Chemical, Bioengineering, Environmental, and Transport Systems [CBET-1555549] FX Support for D.K. was provided by a STX Scholarship Foundation. Support for DRV was provided by a National Science Foundation Graduate Research Fellowship (DGE-1144245). In addition, financial support was provided by National Science Foundation Division of Chemical, Bioengineering, Environmental, and Transport Systems (CBET-1555549). Joe Pickowitz (ISTC-UIUC) is acknowledged for supplying sewer trap grease, WVO, and DDGS oil; and John Scott (ISTC-UIUC) is acknowledged for providing assistance with analytical equipment used in analysis. NR 62 TC 2 Z9 2 U1 7 U2 33 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2168-0485 J9 ACS SUSTAIN CHEM ENG JI ACS Sustain. Chem. Eng. PD MAR PY 2016 VL 4 IS 3 BP 1775 EP 1784 DI 10.1021/acssuschemeng.5b01768 PG 10 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Engineering, Chemical SC Chemistry; Science & Technology - Other Topics; Engineering GA DG0LD UT WOS:000371755400135 ER PT J AU McFeeters, H Vandavasi, VG Weiss, KL Coates, L McFeeters, RL AF McFeeters, Hana Vandavasi, Venu Gopal Weiss, Kevin L. Coates, Leighton McFeeters, Robert L. TI Neutron diffraction analysis of Pseudomonas aeruginosa peptidyl-tRNA hydrolase 1 SO ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY COMMUNICATIONS LA English DT Article DE peptidyl-tRNA hydrolase 1; neutron diffraction; perdeuteration; Pseudomonas aeruginosa; antibiotic resistance ID ESCHERICHIA-COLI; MINIGENE EXPRESSION; X-RAY; INHIBITION; CRYSTALLIZATION; PNEUMONIA; GROWTH AB Perdeuterated peptidyl-tRNA hydrolase 1 from Pseudomonas aeruginosa was crystallized for structural analysis using neutron diffraction. Crystals of perdeuterated protein were grown to 0.15 mm(3) in size using batch crystallization in 22.5% polyethylene glycol 4000, 100 mM Tris pH 7.5, 10% (v/v) isopropyl alcohol with a 20-molar excess of trilysine as an additive. Neutron diffraction data were collected from a crystal at room temperature using the MaNDi single-crystal diffractometer at Oak Ridge National Laboratory. C1 [McFeeters, Hana; McFeeters, Robert L.] Univ Alabama, Dept Chem, 301 Sparkman Dr, Huntsville, AL 35899 USA. [Vandavasi, Venu Gopal; Weiss, Kevin L.; Coates, Leighton] Oak Ridge Natl Lab, Biol & Soft Matter Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. RP Coates, L (reprint author), Oak Ridge Natl Lab, Biol & Soft Matter Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM coatesl@ornl.gov RI Weiss, Kevin/I-4669-2013; OI Weiss, Kevin/0000-0002-6486-8007; Vandavasi, Venu Gopal/0000-0002-8894-1395 FU Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy; Office of Biological and Environmental Research at Oak Ridge National Laboratory's Center for Structural Molecular Biology (CSMB) FX This research at ORNL's Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy. The Office of Biological and Environmental Research supported research at Oak Ridge National Laboratory's Center for Structural Molecular Biology (CSMB) using facilities supported by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy. NR 26 TC 1 Z9 1 U1 1 U2 4 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 2053-230X J9 ACTA CRYSTALLOGR F JI Acta Crystallogr. F-Struct. Biol. Commun. PD MAR PY 2016 VL 72 BP 220 EP 223 DI 10.1107/S2053230X16001813 PN 3 PG 4 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Biophysics; Crystallography SC Biochemistry & Molecular Biology; Biophysics; Crystallography GA DF8PB UT WOS:000371619200009 PM 26919526 ER PT J AU Ambrose, SH Woldegabriel, G Hart, WK Renne, PR AF Ambrose, Stanley H. Woldegabriel, Giday Hart, William K. Renne, Paul R. TI Early hominid habitat preferences in the Middle Awash Valley, Ethiopia, from 5.6 to 0.08 Ma: paleosol stable isotope evidence SO AMERICAN JOURNAL OF PHYSICAL ANTHROPOLOGY LA English DT Meeting Abstract CT 85th Annual Meeting of the American-Association-of-Physical-Anthropologists CY APR 13-16, 2016 CL Atlanta, GA SP Amer Assoc Phys Anthropologists C1 [Ambrose, Stanley H.] Univ Illinois, Anthropol, Chicago, IL 60680 USA. [Woldegabriel, Giday] Los Alamos Natl Lab, Geophys & Planetary Phys, Los Alamos, NM 87545 USA. [Hart, William K.] Miami Univ, Geol, Oxford, OH 45056 USA. [Renne, Paul R.] Berkeley Geochronol Ctr, Geochronol, Berkeley, CA USA. NR 0 TC 0 Z9 0 U1 0 U2 0 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0002-9483 EI 1096-8644 J9 AM J PHYS ANTHROPOL JI Am. J. Phys. Anthropol. PD MAR PY 2016 VL 159 SU 62 BP 79 EP 79 PG 1 WC Anthropology; Evolutionary Biology SC Anthropology; Evolutionary Biology GA DF3OW UT WOS:000371255200022 ER PT J AU Marciniak, S Duggan, AT Kuch, M Allen, J Jaing, C Gardner, S Mcloughlin, K Borucki, M Poinar, HN AF Marciniak, Stephanie Duggan, Ana T. Kuch, Melanie Allen, Jonathan Jaing, Crystal Gardner, Shea Mcloughlin, Kevin Borucki, Monica Poinar, Hendrik N. TI Ancient pathogen genomics: a strategy for the parallel detection of multiple pathogens in archaeological samples SO AMERICAN JOURNAL OF PHYSICAL ANTHROPOLOGY LA English DT Meeting Abstract CT 85th Annual Meeting of the American-Association-of-Physical-Anthropologists CY APR 13-16, 2016 CL Atlanta, GA SP Amer Assoc Phys Anthropologists C1 [Marciniak, Stephanie; Duggan, Ana T.; Kuch, Melanie; Poinar, Hendrik N.] McMaster Univ, Dept Anthropol, McMaster Ancient DNA Ctr, Hamilton, ON L8S 4L8, Canada. [Allen, Jonathan; Jaing, Crystal; Gardner, Shea; Mcloughlin, Kevin; Borucki, Monica] Lawrence Livermore Natl Lab, Livermore, CA USA. [Poinar, Hendrik N.] McMaster Univ, Michael G DeGroote Inst Infect Dis Res, Hamilton, ON L8S 4L8, Canada. NR 0 TC 0 Z9 0 U1 4 U2 4 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0002-9483 EI 1096-8644 J9 AM J PHYS ANTHROPOL JI Am. J. Phys. Anthropol. PD MAR PY 2016 VL 159 SU 62 BP 219 EP 219 PG 1 WC Anthropology; Evolutionary Biology SC Anthropology; Evolutionary Biology GA DF3OW UT WOS:000371255201445 ER PT J AU Parker, GJ Mason, KE Regan, LA Klaus, HD Anex, DS Hart, B AF Parker, Glendon J. Mason, Katelyn E. Regan, Laura A. Klaus, Haagen D. Anex, Deon S. Hart, Bradley TI Unambiguous assignment of male sex to a human tooth: use of proteomics when DNA is unavailable for sex assignment SO AMERICAN JOURNAL OF PHYSICAL ANTHROPOLOGY LA English DT Meeting Abstract CT 85th Annual Meeting of the American-Association-of-Physical-Anthropologists CY APR 13-16, 2016 CL Atlanta, GA SP Amer Assoc Phys Anthropologists C1 [Parker, Glendon J.] Utah Valley Univ, Biol, Orem, UT USA. [Mason, Katelyn E.; Anex, Deon S.; Hart, Bradley] Lawrence Livermore Natl Lab, Forens Sci Ctr, Livermore, CA USA. [Regan, Laura A.] US Air Force Acad, Biol, Colorado Springs, CO 80840 USA. [Klaus, Haagen D.] George Mason Univ, Sociol & Anthropol, Fairfax, VA 22030 USA. NR 0 TC 0 Z9 0 U1 1 U2 1 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0002-9483 EI 1096-8644 J9 AM J PHYS ANTHROPOL JI Am. J. Phys. Anthropol. PD MAR PY 2016 VL 159 SU 62 BP 248 EP 248 PG 1 WC Anthropology; Evolutionary Biology SC Anthropology; Evolutionary Biology GA DF3OW UT WOS:000371255202051 ER PT J AU Thomas, BR Chylek, LA Colvin, J Sirimulla, S Clayton, AHA Hlavacek, WS Posner, RG AF Thomas, Brandon R. Chylek, Lily A. Colvin, Joshua Sirimulla, Suman Clayton, Andrew H. A. Hlavacek, William S. Posner, Richard G. TI BioNetFit: a fitting tool compatible with BioNetGen, NFsim and distributed computing environments SO BIOINFORMATICS LA English DT Article ID SYSTEMS AB Rule-based models are analyzed with specialized simulators, such as those provided by the BioNetGen and NFsim open-source software packages. Here, we present BioNetFit, a general-purpose fitting tool that is compatible with BioNetGen and NFsim. BioNetFit is designed to take advantage of distributed computing resources. This feature facilitates fitting (i.e. optimization of parameter values for consistency with data) when simulations are computationally expensive. C1 [Thomas, Brandon R.; Chylek, Lily A.; Colvin, Joshua; Posner, Richard G.] No Arizona Univ, Dept Biol Sci, Box 5640, Flagstaff, AZ 86011 USA. [Chylek, Lily A.] Cornell Univ, Dept Chem & Chem Biol, Ithaca, NY USA. [Sirimulla, Suman] St Louis Coll Pharm, Dept Basic Sci, St Louis, MO USA. [Clayton, Andrew H. A.] Swinburne Univ Technol, Fac Sci Engn & Technol, Cell Biophys Lab, Ctr Microphoton, Hawthorn, Vic 3122, Australia. [Hlavacek, William S.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM USA. RP Posner, RG (reprint author), No Arizona Univ, Dept Biol Sci, Box 5640, Flagstaff, AZ 86011 USA.; Hlavacek, WS (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM USA. EM bionetgen.help@gmail.com OI Hlavacek, William/0000-0003-4383-8711 FU NIH/NIGMS [R01GM111510]; Arizona's Technology and Research Initiative Fund FX This work was supported by NIH/NIGMS grant R01GM111510. The Moonson cluster at Northern Arizona University is supported by Arizona's Technology and Research Initiative Fund. NR 13 TC 3 Z9 3 U1 1 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 1367-4803 EI 1460-2059 J9 BIOINFORMATICS JI Bioinformatics PD MAR 1 PY 2016 VL 32 IS 5 BP 798 EP 800 DI 10.1093/bioinformatics/btv655 PG 3 WC Biochemical Research Methods; Biotechnology & Applied Microbiology; Computer Science, Interdisciplinary Applications; Mathematical & Computational Biology; Statistics & Probability SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Computer Science; Mathematical & Computational Biology; Mathematics GA DF9PQ UT WOS:000371693900027 PM 26556387 ER PT J AU Banerjee, AS Suryanarayana, P Pask, JE AF Banerjee, Amartya S. Suryanarayana, Phanish Pask, John E. TI Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations SO CHEMICAL PHYSICS LETTERS LA English DT Article ID ELECTRONIC-STRUCTURE CALCULATIONS; DENSITY-FUNCTIONAL THEORY; FIXED-POINT ITERATIONS; ANDERSON ACCELERATION; LINEAR-SYSTEMS; SCHEME; SEQUENCES; EQUATIONS AB Pulay's Direct Inversion in the Iterative Subspace (DIIS) method is one of the most widely used mixing schemes for accelerating the self-consistent solution of electronic structure problems. In this work, we propose a simple generalization of DIIS in which Pulay extrapolation is performed at periodic intervals rather than on every self-consistent field iteration, and linear mixing is performed on all other iterations. We demonstrate through numerical tests on a wide variety of materials systems in the framework of density functional theory that the proposed generalization of Pulay's method significantly improves its robustness and efficiency. (C) 2016 Elsevier B.V. All rights reserved. C1 [Banerjee, Amartya S.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. [Suryanarayana, Phanish] Georgia Inst Technol, Coll Engn, Atlanta, GA 30332 USA. [Pask, John E.] Lawrence Livermore Natl Lab, Div Phys, Livermore, CA 94550 USA. RP Suryanarayana, P (reprint author), Georgia Inst Technol, Coll Engn, Atlanta, GA 30332 USA. EM baner041@umn.edu; phanish.suryanarayana@ce.gatech.edu; pask1@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Scientific Discovery through Advanced Computing (SciDAC) program - U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences; National Science Foundation [1333500]; Minnesota: AFOSR [FA9550-15-1-0207]; NSF-PIRE [OISE-0967140]; ONR [N00014-14-1-0714]; MURI [FA9550-12-1-0458] FX This work was performed, in part, under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Support for this work was provided through Scientific Discovery through Advanced Computing (SciDAC) program funded by U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences. P.S. acknowledges the support of the National Science Foundation under Grant Number 1333500. This work was partially carried out while A.S.B. was at the University of Minnesota, Minneapolis. A.S.B. acknowledges support from the following grants while at Minnesota: AFOSR FA9550-15-1-0207, NSF-PIRE OISE-0967140, ONR N00014-14-1-0714 and the MURI project FA9550-12-1-0458 (administered by AFOSR). The authors would like to thank the Minnesota Supercomputing Institute for making the computing resources used in this work available. NR 39 TC 3 Z9 3 U1 4 U2 7 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0009-2614 EI 1873-4448 J9 CHEM PHYS LETT JI Chem. Phys. Lett. PD MAR PY 2016 VL 647 BP 31 EP 35 DI 10.1016/j.cplett.2016.01.033 PG 5 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA DF5OM UT WOS:000371401500006 ER PT J AU Zhao, XY Bhagatwala, A Chen, JH Haworth, DC Pope, SB AF Zhao, Xin-Yu Bhagatwala, Ankit Chen, Jacqueline H. Haworth, Daniel C. Pope, Stephen B. TI An a priori DNS study of the shadow-position mixing model SO COMBUSTION AND FLAME LA English DT Article DE Mixing models; Probability density function methods; Direct numerical simulation; Turbulent nonpremixed flames ID TURBULENT FLOWS; HOMOGENEOUS TURBULENCE; NUMERICAL SIMULATIONS; SCALAR PROFILES; JET FLAMES; COMBUSTION; CLOSURE; GRADIENT; PDF AB The modeling of mixing by molecular diffusion is a central aspect for transported probability density function (tPDF) methods. In this paper, the newly-proposed shadow position mixing model (SPMM) is examined, using a DNS database for a temporally evolving di-methyl ether slot jet flame. Two methods that invoke different levels of approximation are proposed to extract the shadow displacement (equivalent to shadow position) from the DNS database. An approach for a priori analysis of the mixing-model performance is developed. The shadow displacement is highly correlated with both mixture fraction and velocity, and the peak correlation coefficient of the shadow displacement and mixture fraction is higher than that of the shadow displacement and velocity. This suggests that the composition-space localness is reasonably well enforced by the model, with appropriate choices of model constants. The conditional diffusion of mixture fraction and major species from DNS and from SPMM are then compared, using mixing rates that are derived by matching the mixture fraction scalar dissipation rates. Good qualitative agreement is found, for the prediction of the locations of zero and maximum/minimum conditional diffusion locations for mixture fraction and individual species. Similar comparisons are performed for DNS and the IECM (interaction by exchange with the conditional mean) model. The agreement between SPMM and DNS is better than that between IECM and DNS, in terms of conditional diffusion iso-contour similarities and global normalized residual levels. It is found that a suitable value for the model constant c that controls the mixing frequency can be derived using the local normalized scalar variance, and that the model constant a controls the localness of the model. A higher-Reynolds-number test case is anticipated to be more appropriate to evaluate the mixing models, and stand-alone transported PDF simulations are required to more fully enforce localness and to assess model performance. (C) 2015 The Combustion Institute. Published by Elsevier Inc. All rights reserved. C1 [Zhao, Xin-Yu] Univ Connecticut, Dept Mech Engn, Storrs, CT 06269 USA. [Bhagatwala, Ankit; Chen, Jacqueline H.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94550 USA. [Haworth, Daniel C.] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16802 USA. [Pope, Stephen B.] Cornell Univ, Sibley Sch Mech & Aerosp Engn, Ithaca, NY 14853 USA. RP Zhao, XY (reprint author), Univ Connecticut, Dept Mech Engn, Storrs, CT 06269 USA. EM xinyuz@engr.uconn.edu RI Zhao, Xinyu/I-8148-2016 OI Zhao, Xinyu/0000-0001-7068-5015 FU Combustion Energy Frontier Research Center (CEFRC); U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES) [DE-SC0001198]; Department of Energy's INCITE award at the Oak Ridge Leadership Computing Facility (OLCF) at the Oak Ridge National Laboratory (ORNL); Office of Science of the US DOE [DE-AC05-000R22725] FX This research is supported by the Combustion Energy Frontier Research Center (CEFRC), an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES) under award no. DE-SC0001198. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the U.S. Department of Energy under contract DE-AC04-94AL85000. Computer allocations were awarded by the Department of Energy's INCITE award at the Oak Ridge Leadership Computing Facility (OLCF) at the Oak Ridge National Laboratory (ORNL) which is supported by the Office of Science of the US DOE under contract no. DE-AC05-000R22725. NR 38 TC 0 Z9 0 U1 4 U2 11 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0010-2180 EI 1556-2921 J9 COMBUST FLAME JI Combust. Flame PD MAR PY 2016 VL 165 BP 223 EP 245 DI 10.1016/j.combustflame.2015.12.009 PG 23 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA DF7TV UT WOS:000371561400018 ER PT J AU Etampawala, T Mull, DL Keum, JK Jenkins, DM Dadmun, M AF Etampawala, Thusitha Mull, Derek L. Keum, Jong K. Jenkins, David M. Dadmun, Mark TI Insights into the Morphology and Kinetics of Growth of Silver Metal-Organic Nanotubes SO CRYSTAL GROWTH & DESIGN LA English DT Article ID X-RAY-SCATTERING; HIGHLY BIREFRINGENT MATERIALS; FACILE SYNTHESIS; PHASE-CHANGE; TIME; FRAMEWORKS; DIFFRACTION; TEMPERATURE; MECHANISM; LIGAND AB The kinetics of the formation of novel porous metal organic nanotubes, [Ag-2(4,4'-(1,4-(xylene)diyl)bis-(1,2,4-triazole) (NO3)(2)center dot NMP, was investigated by means of ex-situ time-resolved small-angle X-ray scattering (SAXS) and scanning electron microscopy (SEM). The SAXS results were modeled using the Gualtieri model, which decouples the nucleation and growth processes giving additional insight into the crystal formation mechanism. The results show that the semirigid 4,4'-(1,4-(xylene)diy)bis(1,2,4triazole) ligand (L) binds with silver ions, adopting a seesaw geometry to form a polydisperse isotropic framework immediately after mixing the ligands and metal ions. In addition, the SEM imaging demonstrates that the microcrystals grow anisotropically, with nucleation along the edge of the 3D aggregate. These combined data demonstrate that the growth of this MONT occurs in two steps: a rapid formation of an isotropic porous structure immediately after mixing the reactant, which then develops anisotropically as the aggregates of nanorods grow in a preferred direction. The anisotropic growth of the crystal is autocatalytic and determined by the rate of nucleation of new growth sites on the crystals. Moreover, the results of this analysis elucidate, for the first time, the exact order of the competing processes that occur in the synthesis of these MONTs, showing that their anisotropic growth occurs on the initial 3D aggregate and appears to be directed by the interplay between the surface energies that exist during the MONT formation process. This insight is crucial to the use of crystal engineering to guide the crystal formation processes in MONTs to targeted structures, properties, and applications. C1 [Etampawala, Thusitha; Mull, Derek L.; Jenkins, David M.; Dadmun, Mark] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Dadmun, Mark] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Keum, Jong K.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Keum, Jong K.] Oak Ridge Natl Lab, Neutron Sci Directorate, Oak Ridge, TN 37831 USA. RP Jenkins, DM; Dadmun, M (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.; Dadmun, M (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. EM davidjenkins@utk.edu; dad@utk.edu RI Keum, Jong/N-4412-2015 OI Keum, Jong/0000-0002-5529-1373 FU Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering; National Science Foundation Graduate Research Fellowship [NSF-DGE-14521S4]; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy, Center for Nanophase Materials Sciences (CNMS) at Oak Ridge National Laboratory FX The authors wish to acknowledge the Soft Materials Research in Tennessee (SMaRT) Center and the Joint Institute for Neutron Sciences at the University of Tennessee. M.D.D. and T.E. also acknowledge the support of the Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering. We also acknowledge the support of the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy, who sponsors the Center for Nanophase Materials Sciences (CNMS) at Oak Ridge National Laboratory. D.L.M. was supported by a National Science Foundation Graduate Research Fellowship under Grant No. NSF-DGE-1452154. NR 59 TC 0 Z9 0 U1 4 U2 33 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1528-7483 EI 1528-7505 J9 CRYST GROWTH DES JI Cryst. Growth Des. PD MAR PY 2016 VL 16 IS 3 BP 1395 EP 1403 DI 10.1021/acs.cgd.5b01509 PG 9 WC Chemistry, Multidisciplinary; Crystallography; Materials Science, Multidisciplinary SC Chemistry; Crystallography; Materials Science GA DF6GM UT WOS:000371453900033 ER PT J AU Seitz, LC Nordlund, D Gallo, A Jaramillo, TF AF Seitz, Linsey C. Nordlund, Dennis Gallo, Alessandro Jaramillo, Thomas F. TI Tuning Composition and Activity of Cobalt Titanium Oxide Catalysts for the Oxygen Evolution Reaction SO ELECTROCHIMICA ACTA LA English DT Article DE Electrocatalysis; Water oxidation; X-ray absorption spectroscopy ID X-RAY-ABSORPTION; TOTAL-ELECTRON-YIELD; WATER OXIDATION; FINE-STRUCTURE; PROBING DEPTH; ELECTROCATALYSTS; SPECTROSCOPY; REDUCTION; TETRAHYDRATE; STABILITY AB Understanding catalyst function to improve activity for the oxygen evolution reaction (OER) is key to increasing the overall efficiency of electrochemical water splitting, a promising method for sustainable and clean production of hydrogen. Using a straightforward and scalable sol-gel synthesis, we explore the effects of metal composition in CoxTi1-xOy on electrochemical activity, atomic structure, and electronic state. Physical and electronic characterization reveal that increased amounts of Ti stabilize the 2+ oxidation state of the Co precursor and lead to formation of less active CoO-like catalysts. Conversely, films with Co:Ti ratios of 1:1 or greater result in catalysts with high activity, correlating with greater Co 3+ character, as measured by ex situ XAS for samples as-prepared and after exposure to OER conditions. Additionally, decreasing the Ti content systematically shifts the Co redox potential from approximately 1.5 V vs. RHE with a 1:3 Co:Ti ratio to 1.0 V vs. RHE with no Ti, further evidence that Ti stabilizes Co in a lower oxidation state. Controlling the oxidation state of metals in metal-oxide OER catalysts can have a profound effect on catalytic activity. (C) 2016 Published by Elsevier Ltd. C1 [Seitz, Linsey C.; Jaramillo, Thomas F.] Stanford Univ, Shriram Ctr, Dept Chem Engn, 443 Via Ortega, Stanford, CA 94305 USA. [Nordlund, Dennis] SLAC Natl Accelerator Lab, SSRL, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA. [Gallo, Alessandro; Jaramillo, Thomas F.] SLAC Natl Accelerator Lab, SUNCAT Ctr Interface Sci & Catalysis, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA. RP Jaramillo, TF (reprint author), Stanford Univ, Shriram Ctr, Dept Chem Engn, 443 Via Ortega, Stanford, CA 94305 USA. EM jaramillo@stanford.edu RI Jaramillo, Thomas/C-4174-2014; Nordlund, Dennis/A-8902-2008 OI Jaramillo, Thomas/0000-0001-9900-0622; Nordlund, Dennis/0000-0001-9524-6908 FU Center on Nanostructuring for Efficient Energy Conversion (CNEEC) at Stanford University, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science; US Department of Energy, Basic Energy Science through the SUNCAT Center for Interface Science and Catalysis; National Science Foundation; Department of Energy, Laboratory Directed Research and Development [DE-AC02-76SF00515]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-76SF00515] FX This work was supported as part of 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. This work was partially supported by the US Department of Energy, Basic Energy Science through the SUNCAT Center for Interface Science and Catalysis. LCS received fellowship support from the National Science Foundation Graduate Research Fellowship. AG acknowledges the Department of Energy, Laboratory Directed Research and Development funding, under Contract No. DE-AC02-76SF00515. Use of the Stanford Synchrotron Radiation Lightsource (SSRL), SLAC National Accelerator Laboratory, is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-76SF00515. The authors acknowledge technical assistance from Dr. Ryan Davis at SSRL. Part of this work was performed at the Stanford Nano Shared Facilities (SNSF). NR 43 TC 1 Z9 1 U1 9 U2 45 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0013-4686 EI 1873-3859 J9 ELECTROCHIM ACTA JI Electrochim. Acta PD MAR 1 PY 2016 VL 193 BP 240 EP 245 DI 10.1016/j.electacta.2016.01.200 PG 6 WC Electrochemistry SC Electrochemistry GA DF6NG UT WOS:000371471900030 ER PT J AU Berlin, S Szobota, S Reiner, A Carroll, EC Kienzler, MA Guyon, A Xiao, T Tauner, D Isacoff, EY AF Berlin, Shai Szobota, Stephanie Reiner, Andreas Carroll, Elizabeth C. Kienzler, Michael A. Guyon, Alice Xiao, Tong Tauner, Dirk Isacoff, Ehud Y. TI A family of photoswitchable NMDA receptors SO ELIFE LA English DT Article ID LONG-TERM POTENTIATION; IONOTROPIC GLUTAMATE-RECEPTOR; SINGLE DENDRITIC SPINES; UNNATURAL AMINO-ACIDS; D-ASPARTATE RECEPTORS; SYNAPTIC PLASTICITY; OPTICAL CONTROL; HIPPOCAMPAL-NEURONS; IN-VIVO; GABA(A) RECEPTOR AB NMDA receptors, which regulate synaptic strength and are implicated in learning and memory, consist of several subtypes with distinct subunit compositions and functional properties. To enable spatiotemporally defined, rapid and reproducible manipulation of function of specific subtypes, we engineered a set of photoswitchable GIuN subunits ('LiGluNs'). Photo-agonism of GIuN2A or GIuN2B elicits an excitatory drive to hippocampal neurons that can be shaped in time to mimic synaptic activation. Photo-agonism of GIuN2A at single dendritic spines evokes spine specific calcium elevation and expansion, the morphological correlate of LTP. Photo-antagonism of GIuN2A alone, or in combination with photo-antagonism of GluN1a, reversibly blocks excitatory synaptic currents, prevents the induction of long-term potentiation and prevents spine expansion. In addition, photo-antagonism in vivo disrupts synaptic pruning of developing retino-tectal projections in larval zebrafish. By providing precise and rapidly reversible optical control of NMDA receptor subtypes, LiGluNs should help unravel the contribution of specific NMDA receptors to synaptic transmission, integration and plasticity. C1 [Berlin, Shai; Szobota, Stephanie; Reiner, Andreas; Carroll, Elizabeth C.; Kienzler, Michael A.; Guyon, Alice; Isacoff, Ehud Y.] Univ Calif Berkeley, Dept Mol & Cell Biol, 229 Stanley Hall, Berkeley, CA 94720 USA. [Guyon, Alice] Univ Nice Sophia Antipolis, Inst Pharmacol Mol & Cellulaire, F-06189 Nice, France. [Xiao, Tong] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Tauner, Dirk] Univ Munich, Dept Chem, Ctr Integrated Prot Sci, Munich, Germany. [Isacoff, Ehud Y.] Univ Calif Berkeley, Helen Wills Neurosci Inst, Berkeley, CA 94720 USA. [Isacoff, Ehud Y.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Szobota, Stephanie] Otonomy Inc, San Diego, CA USA. [Reiner, Andreas] Ruhr Univ Bochum, Fac Biol & Biotechnol, Univ Str 150, Bochum, Germany. RP Isacoff, EY (reprint author), Univ Calif Berkeley, Dept Mol & Cell Biol, 229 Stanley Hall, Berkeley, CA 94720 USA.; Isacoff, EY (reprint author), Univ Calif Berkeley, Helen Wills Neurosci Inst, Berkeley, CA 94720 USA.; Isacoff, EY (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. EM ehud@berkeley.edu RI Reiner, Andreas/E-4897-2011; OI Reiner, Andreas/0000-0003-0802-7278; Guyon, Alice/0000-0003-3346-8411; Berlin, shai/0000-0002-5153-4876 FU National Institutes of Health [2PN2EY018241] FX National Institutes of Health 2PN2EY018241 Ehud Y Isacoff NR 106 TC 1 Z9 1 U1 5 U2 10 PU ELIFE SCIENCES PUBLICATIONS LTD PI CAMBRIDGE PA SHERATON HOUSE, CASTLE PARK, CAMBRIDGE, CB3 0AX, ENGLAND SN 2050-084X J9 ELIFE JI eLife PD MAR 1 PY 2016 VL 5 AR e12040 DI 10.7554/eLife.12040 PG 29 WC Biology SC Life Sciences & Biomedicine - Other Topics GA DG2HY UT WOS:000371889200001 ER PT J AU Zhang, LJ Kim, Y Jung, H Wan, JM Jun, YS AF Zhang, Lijie Kim, Yongman Jung, Haesung Wan, Jiamin Jun, Young-Shin TI Effects of Salinity-Induced Chemical Reactions on Biotite Wettability Changes under Geologic CO2 Sequestration Conditions SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LETTERS LA English DT Article ID CONTACT-ANGLE MEASUREMENTS; CARBON SEQUESTRATION; MOLECULAR SIMULATION; RESERVOIR CONDITIONS; SUBSTRATE ROUGHNESS; SURFACE-ROUGHNESS; SUPERCRITICAL CO2; AMORPHOUS SILICA; IONIC-STRENGTH; DISSOLUTION AB The wettability of rocks and minerals significantly affects the safety and efficiency of energy-related subsurface operations. Salinity is an important controlling factor in terms of wettability but has received limited attention. We studied the effects of salinity-induced chemical reactions on biotite's wettability changes under relevant subsurface conditions. Biotite was reacted at 95 degrees C and 102 atm of CO2 for 70 h in solutions with salinities of 0, 0.1, 0.5, and 1.0 M NaCl. Then, static and dynamic water contact angles on reacted biotite basal surfaces were measured using a captive drop method. As a result of enhanced biotite dissolution at higher salinities, increased roughness, more negatively charged surfaces, and higher densities of hydroxyl groups on the biotite surfaces made biotite basal surface more hydrophilic. These results provide new information about the interplay of chemical reactions and wettability alterations of minerals, providing a better understanding of CO2 transport in subsurface environments. C1 [Zhang, Lijie; Jung, Haesung; Jun, Young-Shin] Washington Univ, Dept Energy Environm & Chem Engn, St Louis, MO 63130 USA. [Kim, Yongman; Wan, Jiamin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Energy Geosci Div, Berkeley, CA 94720 USA. RP Jun, YS (reprint author), Washington Univ, One Brookings Dr,Campus Box 1180, St Louis, MO 63130 USA. EM ysjun@seas.wustl.edu RI Kim, Yongman/D-1130-2015; Wan, Jiamin/H-6656-2014 OI Kim, Yongman/0000-0002-8857-1291; FU Center for Nanoscale Control of Geologic CO, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-05CH11231] FX We are grateful for the support from the Center for Nanoscale Control of Geologic CO2, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, via Grant DE-AC02-05CH11231. The authors acknowledge Washington University's Institute of Materials Science & Engineering for use of XPS. NR 61 TC 1 Z9 1 U1 2 U2 11 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2328-8930 J9 ENVIRON SCI TECH LET JI Environ. Sci. Technol. Lett. PD MAR PY 2016 VL 3 IS 3 BP 92 EP 97 DI 10.1021/acs.estlett.5b00359 PG 6 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA DG1UP UT WOS:000371853300004 ER PT J AU Cavallin, JE Jensen, KM Kahl, MD Villeneuve, DL Lee, KE Schroeder, AL Mayasich, J Eid, EP Nelson, KR Milsk, RY Blackwell, BR Berninger, JP LaLone, CA Blanksma, C Jicha, T Elonen, C Johnson, R Ankley, GT AF Cavallin, Jenna E. Jensen, Kathleen M. Kahl, Michael D. Villeneuve, Daniel L. Lee, Kathy E. Schroeder, Anthony L. Mayasich, Joe Eid, Evan P. Nelson, Krysta R. Milsk, Rebecca Y. Blackwell, Brett R. Berninger, Jason P. LaLone, Carlie A. Blanksma, Chad Jicha, Terri Elonen, Colleen Johnson, Rodney Ankley, Gerald T. TI PATHWAY-BASED APPROACHES FOR ASSESSMENT OF REAL-TIME EXPOSURE TO AN ESTROGENIC WASTEWATER TREATMENT PLANT EFFLUENT ON FATHEAD MINNOW REPRODUCTION SO ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY LA English DT Article DE Wastewater treatment plant; Fish; Reproduction; Estrogens ID ENDOCRINE-DISRUPTING CHEMICALS; ACTIVATION ASSAY T47D-KBLUC; PIMEPHALES-PROMELAS; IN-VITRO; METABOLIZING ENZYMES; PIPERONYL BUTOXIDE; STEROID ESTROGENS; STABLY EXPRESSES; OXIDATIVE STRESS; GENE-EXPRESSION AB Wastewater treatment plant (WWTP) effluents are known contributors of chemical mixtures into the environment. Of particular concern are endocrine-disrupting compounds, such as estrogens, which can affect the hypothalamic-pituitary-gonadal axis function in exposed organisms. The present study examined reproductive effects in fathead minnows exposed for 21 d to a historically estrogenic WWTP effluent. Fathead minnow breeding pairs were held in control water or 1 of 3 effluent concentrations (5%, 20%, and 100%) in a novel onsite, flow-through system providing real-time exposure. The authors examined molecular and biochemical endpoints representing key events along adverse outcome pathways linking estrogen receptor activation and other molecular initiating events to reproductive impairment. In addition, the authors used chemical analysis of the effluent to construct a chemical-gene interaction network to aid in targeted gene expression analyses and identifying potentially impacted biological pathways. Cumulative fecundity was significantly reduced in fish exposed to 100% effluent but increased in those exposed to 20% effluent, the approximate dilution factor in the receiving waters. Plasma vitellogenin concentrations in males increased in a dose-dependent manner with effluent concentration; however, male fertility was not impacted. Although in vitro analyses, analytical chemistry, and biomarker responses confirmed the effluent was estrogenic, estrogen receptor agonists were unlikely the primary driver of impaired reproduction. The results provide insights into the significance of pathway-based effects with regard to predicting adverse reproductive outcomes. Published 2015 by Wiley Periodicals Inc. on behalf of SETAC. This article is a US Government work, and as such, is in the public domain in the United States of America. C1 [Cavallin, Jenna E.; Milsk, Rebecca Y.; Blackwell, Brett R.] US EPA, ORISE Res Participat Program, Off Res & Dev, Natl Hlth & Environm Effects Res Lab,Midcontinent, Duluth, MN USA. [Cavallin, Jenna E.] Univ Minnesota, Integrated Biosci Grad Program, Duluth, MN 55812 USA. [Jensen, Kathleen M.; Kahl, Michael D.; Villeneuve, Daniel L.; Eid, Evan P.; Nelson, Krysta R.; Berninger, Jason P.; LaLone, Carlie A.; Jicha, Terri; Elonen, Colleen; Johnson, Rodney; Ankley, Gerald T.] US EPA, Off Res & Dev, Natl Hlth & Environm Effects Res Lab, Midcontinent Ecol Div, Duluth, MN USA. [Lee, Kathy E.] US Geol Survey, Tox Subst Hydrol Program, Grand Rapids, MI USA. [Schroeder, Anthony L.] Univ Minnesota, Water Resources Ctr, Natl Hlth & Environm Effects Res Lab,Midcontinent, US Environm Protect Agcy,Off Res & Dev, Duluth, MN 55812 USA. [Mayasich, Joe] Western Lake Super Sanit Dist, Duluth, MN USA. [Blanksma, Chad] US EPA, Badger Tech Serv, Off Res & Dev, Natl Hlth & Environm Effects Res Lab,Mid Continen, Duluth, MN USA. RP Cavallin, JE (reprint author), US EPA, ORISE Res Participat Program, Off Res & Dev, Natl Hlth & Environm Effects Res Lab,Midcontinent, Duluth, MN USA.; Cavallin, JE (reprint author), Univ Minnesota, Integrated Biosci Grad Program, Duluth, MN 55812 USA. EM cavallin.jenna@epa.gov RI Berninger, Jason/O-2401-2016 OI Berninger, Jason/0000-0003-3045-7899 FU University of Minnesota-US Environmental Protection Agency Cooperative Training Partnership FX We thank the staff and management at the Western Lake Superior Sanitary District. Additional technical support was provided by A. Parrella (Western Lake Superior Sanitary District), K. Lott (Badger Technical Services), F. Whiteman, M. Lee, M. Hughes, E. Randolph, T. Saari (USEPA), and S. Robinson (USEPA GRO intern). We also thank members of the US Geological Survey National Water Quality Laboratory, who conducted the analytical measurements of the water samples and S. Langer for assistance with water sample coordination. We thank D. Mount for reviewing an earlier draft of the present study. J. Cavallin was supported in part by the University of Minnesota-US Environmental Protection Agency Cooperative Training Partnership. NR 90 TC 1 Z9 1 U1 9 U2 25 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0730-7268 EI 1552-8618 J9 ENVIRON TOXICOL CHEM JI Environ. Toxicol. Chem. PD MAR PY 2016 VL 35 IS 3 BP 702 EP 716 DI 10.1002/etc.3228 PG 15 WC Environmental Sciences; Toxicology SC Environmental Sciences & Ecology; Toxicology GA DF6YY UT WOS:000371505800019 PM 26332155 ER PT J AU Lukosi, M Zhu, HY Dai, S AF Lukosi, Michelle Zhu, Huiyuan Dai, Sheng TI Recent advances in gold-metal oxide core-shell nanoparticles: Synthesis, characterization, and their application for heterogeneous catalysis SO FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING LA English DT Review ID ONE-POT SYNTHESIS; LOW-TEMPERATURE OXIDATION; SUPPORTED PLATINUM; THERMAL-STABILITY; AU NANOPARTICLES; FACILE SYNTHESIS; CARBON-MONOXIDE; ETHANOL SENSOR; P-NITROPHENOL; FUEL-CELL AB Heterogeneous catalysis with core-shell structures has been a large area of focus for many years. This paper reviews the most recent work and research in coreshell catalysts utilizing noble metals, specifically gold, as the core within a metal oxide shell. The advantage of the core-shell structure lies in its capacity to retain catalytic activity under thermal and mechanical stress, which is a pivotal consideration when synthesizing any catalyst. This framework is particularly useful for gold nanoparticles in protecting them from sintering so that they retain their size, structure, and most importantly their catalytic efficiency. The different methods of synthesizing such a structure have been compiled into three categories: seed-mediated growth, post selective oxidation treatment, and one-pot chemical synthesis. The selective oxidation of carbon monoxide and reduction of nitrogen containing compounds, such as nitrophenol and nitrostyrene, have been studied over the past few years to evaluate the functionality and stability of the core-shell catalysts. Different factors that could influence the catalyst's performance are the size, structure, choice of metal oxide shell and noble metal core and thereby the interfacial synergy and lattice mismatch between the core and shell. In addition, the morphology of the shell also plays a critical role, including its porosity, density, and thickness. This review covers the synthesis and characterization of gold-metal oxide core-shell structures, as well as how they are utilized as catalysts for carbon monoxide (CO) oxidation and selective reduction of nitrogen-containing compounds. C1 [Lukosi, Michelle; Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37916 USA. [Zhu, Huiyuan; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. RP Dai, S (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37916 USA.; Zhu, HY; Dai, S (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. EM zhuh@ornl.gov; dais@ornl.gov RI Dai, Sheng/K-8411-2015 OI Dai, Sheng/0000-0002-8046-3931 FU U.S. Department of Energy, Office of Science, Chemical Sciences, Geosciences and Biosciences Division; Laboratory Directed Research and Development Program at the Oak Ridge National Laboratory FX M. L. and S. D. were supported by the U.S. Department of Energy, Office of Science, Chemical Sciences, Geosciences and Biosciences Division. H. Z. was supported by the Laboratory Directed Research and Development Program at the Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy. NR 103 TC 5 Z9 5 U1 44 U2 126 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 2095-0179 EI 2095-0187 J9 FRONT CHEM SCI ENG JI Front. Chem. Sci. Eng. PD MAR PY 2016 VL 10 IS 1 BP 39 EP 56 DI 10.1007/s11705-015-1551-1 PG 18 WC Engineering, Chemical SC Engineering GA DF8NP UT WOS:000371615000003 ER PT J AU Stoiber, M Celniker, S Cherbas, L Brown, B Cherbas, P AF Stoiber, Marcus Celniker, Susan Cherbas, Lucy Brown, Ben Cherbas, Peter TI Diverse Hormone Response Networks in 41 Independent Drosophila Cell Lines SO G3-GENES GENOMES GENETICS LA English DT Article DE ecdysone; network biology; transcription; RNA-seq; bioinformatics ID BRAHMA SWI/SNF COMPLEX; ECDYSONE RECEPTOR; TRANSCRIPTION FACTORS; REGULATORY ELEMENTS; NUCLEAR RECEPTOR; STEM-CELLS; HISTONE H3; MELANOGASTER; GENE; EXPRESSION AB Steroid hormones induce cascades of gene activation and repression with transformative effects on cell fate. Steroid transduction plays a major role in the development and physiology of nearly all metazoan species, and in the progression of the most common forms of cancer. Despite the paramount importance of steroids in developmental and translational biology, a complete map of transcriptional response has not been developed for any hormone. In the case of 20-hydroxyecdysone (ecdysone) in Drosophila melanogaster, these trajectories range from apoptosis to immortalization. We mapped the ecdysone transduction network in a cohort of 41 cell lines, the largest such atlas yet assembled. We found that the early transcriptional response mirrors the distinctiveness of physiological origins: genes respond in restricted patterns, conditional on the expression levels of dozens of transcription factors. Only a small cohort of genes is constitutively modulated independent of initial cell state. Ecdysone-responsive genes tend to organize into directional same-stranded units, with consecutive genes induced from the same strand. Here, we identify half of the ecdysone receptor heterodimer as the primary rate-limiting step in the response, and find that initial receptor isoform levels modulate the activated cohort of target transcription factors. This atlas of steroid response reveals organizing principles of gene regulation by a model type II nuclear receptor and lays the foundation for comprehensive and predictive understanding of the ecdysone transduction network in the fruit fly. C1 [Stoiber, Marcus] Univ Calif Berkeley, Dept Biostat, Berkeley, CA 94720 USA. [Brown, Ben] Univ Calif Berkeley, Dept Stat, Berkeley, CA 94720 USA. [Stoiber, Marcus; Celniker, Susan; Brown, Ben] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Dept Genome Dynam, Berkeley, CA 94720 USA. [Cherbas, Lucy] Indiana Univ, Dept Biol, Bloomington, IN 47405 USA. RP Brown, B (reprint author), Jordan Hall,1 Cyclotron Rd,Mailstop 977, Berkeley, CA 94720 USA.; Cherbas, P (reprint author), Jordan Hall,1001 E 3rd St, Bloomington, IN 47405 USA. EM JBBrown@lbl.gov; cherbas@indiana.edu FU National Human Genome Research Institute (NHGRI) [R00 HG006698]; Department of Energy [DE-AC02-05CH11231]; NHGRI modENCODE Project [U01 HG004271]; National Institutes of Health (NIH) under Department of Energy [DE-AC02-05CH11231, R01 GM076655]; Indiana METACyt Initiative of Indiana University; Lilly Endowment, Inc.; NIH [2P40OD010949-10A1] FX We thank Yi Zou, Philip Knollman for discussions and help with the microarray experiments, and Ram Podicheti and Doug Rusch for initial data processing. J.B.B. was supported by National Human Genome Research Institute (NHGRI) R00 HG006698 and Department of Energy contract no. DE-AC02-05CH11231. S.E.C. was funded by a contract from the NHGRI modENCODE Project contract U01 HG004271 (Principal Investigator) and National Institutes of Health (NIH) Grant R01 GM076655 under Department of Energy contract no. DE-AC02-05CH11231. Work in Bloomington was supported in part by the Indiana METACyt Initiative of Indiana University, funded by an award from the Lilly Endowment, Inc. and NIH grant 2P40OD010949-10A1. NR 74 TC 1 Z9 1 U1 0 U2 3 PU GENETICS SOCIETY AMERICA PI BETHESDA PA 9650 ROCKVILLE AVE, BETHESDA, MD 20814 USA SN 2160-1836 J9 G3-GENES GENOM GENET JI G3-Genes Genomes Genet. PD MAR 1 PY 2016 VL 6 IS 3 BP 683 EP 694 DI 10.1534/g3.115.023366 PG 12 WC Genetics & Heredity SC Genetics & Heredity GA DG1MA UT WOS:000371831000018 PM 26772746 ER PT J AU Perras, FA Kobayashi, T Pruski, M AF Perras, Frederic A. Kobayashi, Takeshi Pruski, Marek TI Magnetic resonance imaging of DNP enhancements in a rotor spinning at the magic angle SO JOURNAL OF MAGNETIC RESONANCE LA English DT Article DE DNP solid-state NMR; STRAFI-MAS MRI; DNP enhancement ID DYNAMIC NUCLEAR-POLARIZATION; SOLID-STATE NMR; STRAFI-MAS; SPECTROSCOPY; FIELD; SENSITIVITY AB Simulations performed on model, static, samples have shown that the microwave power is non uniformly distributed in the magic angle spinning (MAS) rotor when using conventional dynamic nuclear polarization (DNP) instrumentation. Here, we applied the stray-field magic angle spinning imaging (STRAFI-MAS) experiment to generate a spatial map of the DNP enhancements in a full rotor, which is spun at a low rate in a commercial DNP-MAS NMR system. Notably, we observed that the enhancement factors produced in the center of the rotor can be twice as large as those produced at the top of the rotor. Surprisingly, we observed that the largest enhancement factors are observed along the axis of the rotor as opposed to against its walls, which are most directly irradiated by the microwave beam. We lastly observed that the distribution of enhancement factors can be moderately improved by degassing the sample and increasing the microwave power. The inclusion of dielectric particles greatly amplifies the enhancement factors throughout the rotor. The STRAFI-MAS approach can provide useful guidance for optimizing the access of microwave power to the sample, and thereby lead to further increases in sensitivity of DNP-MAS NMR. Published by Elsevier Inc. C1 [Perras, Frederic A.; Kobayashi, Takeshi; Pruski, Marek] US DOE, Ames Lab, Ames, IA 50011 USA. [Pruski, Marek] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. RP Pruski, M (reprint author), Iowa State Univ, Ames Lab, 230 Spedding Hall, Ames, IA 50011 USA. EM mpruski@iastate.edu FU U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences; LDRD program; DOE [DE-AC02-07CH11358] FX We would like to thank Dr. Alan Wong for his useful discussions regarding the implementation of the STRAFI-MAS experiment. This research is supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. Support for F.P. is through a Spedding Fellowship funded by the LDRD program. Ames Laboratory is operated for the DOE by Iowa State University under Contract No. DE-AC02-07CH11358. NR 27 TC 1 Z9 1 U1 8 U2 25 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 1090-7807 EI 1096-0856 J9 J MAGN RESON JI J. Magn. Reson. PD MAR PY 2016 VL 264 BP 125 EP 130 DI 10.1016/j.jmr.2016.01.004 PG 6 WC Biochemical Research Methods; Physics, Atomic, Molecular & Chemical; Spectroscopy SC Biochemistry & Molecular Biology; Physics; Spectroscopy GA DG0JJ UT WOS:000371750800015 PM 26920838 ER PT J AU Smith, CT Wallace, DL Dang, LC Aarts, E Jagust, WJ D'Esposito, M Boettiger, CA AF Smith, Christopher T. Wallace, Deanna L. Dang, Linh C. Aarts, Esther Jagust, William J. D'Esposito, Mark Boettiger, Charlotte A. TI Modulation of impulsivity and reward sensitivity in intertemporal choice by striatal and midbrain dopamine synthesis in healthy adults SO JOURNAL OF NEUROPHYSIOLOGY LA English DT Article DE delay discounting; immediate reward bias; impulsive choice; putamen; ventral tegmental area ID CATECHOL-O-METHYLTRANSFERASE; DEFICIT HYPERACTIVITY DISORDER; DORSOLATERAL PREFRONTAL CORTEX; POSITRON-EMISSION-TOMOGRAPHY; EARLY PARKINSONS-DISEASE; RECEPTOR AVAILABILITY; NUCLEUS-ACCUMBENS; DECISION-MAKING; TIME-PERCEPTION; RATIONAL ADDICTION AB Converging evidence links individual differences in mesolimbic and mesocortical dopamine (DA) to variation in the tendency to choose immediate rewards ("Now") over larger, delayed rewards ("Later"), or "Now bias." However, to date, no study of healthy young adults has evaluated the relationship between Now bias and DA with positron emission tomography (PET). Sixteen healthy adults (ages 24-34 yr; 50% women) completed a delay-discounting task that quantified aspects of intertemporal reward choice, including Now bias and reward magnitude sensitivity. Participants also underwent PET scanning with 6-[F-18]fluoro-L-m-tyrosine (FMT), a radiotracer that measures DA synthesis capacity. Lower putamen FMT signal predicted elevated Now bias, a more rapidly declining discount rate with increasing delay time, and reduced willingness to accept low-interest-rate delayed rewards. In contrast, lower FMT signal in the midbrain predicted greater sensitivity to increasing magnitude of the Later reward. These data demonstrate that intertemporal reward choice in healthy humans varies with region-specific measures of DA processing, with regionally distinct associations with sensitivity to delay and to reward magnitude. C1 [Smith, Christopher T.; Boettiger, Charlotte A.] Univ N Carolina, Neurobiol Curriculum, Chapel Hill, NC 27599 USA. [Wallace, Deanna L.; Dang, Linh C.; Aarts, Esther; Jagust, William J.; D'Esposito, Mark] Univ Calif Berkeley, Helen Wills Neurosci Inst, Berkeley, CA 94720 USA. [Dang, Linh C.; Jagust, William J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Aarts, Esther] Radboud Univ Nijmegen, Donders Inst Brain Cognit & Behav, Ctr Cognit Neuroimaging, NL-6525 ED Nijmegen, Netherlands. [Boettiger, Charlotte A.] Univ N Carolina, Bowles Ctr Alcohol Studies, Dept Psychol & Neurosci, Chapel Hill, NC 27599 USA. [Boettiger, Charlotte A.] Univ N Carolina, Biomed Res Imaging Ctr, Chapel Hill, NC 27599 USA. RP Boettiger, CA (reprint author), Univ N Carolina, Dept Psychol & Neurosci, Davie Hall,CB 3270, Chapel Hill, NC 27599 USA. EM cab@unc.edu RI Aarts, Esther/J-2254-2012; OI Aarts, Esther/0000-0001-6360-6200; Smith, Christopher/0000-0002-8212-7886; Boettiger, Charlotte/0000-0003-1853-1574 FU National Institutes of Health (NIH) [UL1 RR-025747, KL2 RR-025746, P60 AA-011605]; Foundation for Alcohol Research/ABMRF; NIH [T32 DA-007244, F31 AA-020132, R01 DA-20600, F32 DA-027684, AG-044292]; Niels Stensen Foundation FX This work was supported by National Institutes of Health (NIH) Grants UL1 RR-025747, KL2 RR-025746, P60 AA-011605, and the Foundation for Alcohol Research/ABMRF (C. A. Boettiger), by NIH Grants T32 DA-007244 and F31 AA-020132 (C. T. Smith), R01 DA-20600 (M. D'Esposito), F32 DA-027684 (D. L. Wallace), and AG-044292 (W. J. Jagust), and by the Niels Stensen Foundation (E. Aarts). NR 94 TC 1 Z9 1 U1 0 U2 5 PU AMER PHYSIOLOGICAL SOC PI BETHESDA PA 9650 ROCKVILLE PIKE, BETHESDA, MD 20814 USA SN 0022-3077 EI 1522-1598 J9 J NEUROPHYSIOL JI J. Neurophysiol. PD MAR 1 PY 2016 VL 115 IS 3 BP 1146 EP 1156 DI 10.1152/jn.00261.2015 PG 11 WC Neurosciences; Physiology SC Neurosciences & Neurology; Physiology GA DF7FI UT WOS:000371522900008 PM 26683066 ER PT J AU Tabb, DL Wang, X Carr, SA Clauser, KR Mertins, P Chambers, MC Holman, JD Wang, J Zhang, B Zimmerman, LJ Chen, X Gunawardena, HP Davies, SR Ellis, MJC Li, SQ Townsend, RR Boja, ES Ketchum, KA Kinsinger, CR Mesri, M Rodriguez, H Liu, T Kim, S McDermott, JE Payne, SH Petyuk, VA Rodland, KD Smith, RD Yang, F Chan, DW Zhang, B Zhang, H Zhang, Z Zhou, JY Liebler, DC AF Tabb, David L. Wang, Xia Carr, Steven A. Clauser, Karl R. Mertins, Philipp Chambers, Matthew C. Holman, Jerry D. Wang, Jing Zhang, Bing Zimmerman, Lisa J. Chen, Xian Gunawardena, Harsha P. Davies, Sherri R. Ellis, Matthew J. C. Li, Shunqiang Townsend, R. Reid Boja, Emilsy S. Ketchum, Karen A. Kinsinger, Christopher R. Mesri, Mehdi Rodriguez, Henry Liu, Tao Kim, Sangtae McDermott, Jason E. Payne, Samuel H. Petyuk, Vladislav A. Rodland, Karin D. Smith, Richard D. Yang, Feng Chan, Daniel W. Zhang, Bai Zhang, Hui Zhang, Zhen Zhou, Jian-Ying Liebler, Daniel C. TI Reproducibility of Differential Proteomic Technologies in CPTAC Fractionated Xenografts SO JOURNAL OF PROTEOME RESEARCH LA English DT Article DE Differential proteomics; label-free; iTRAQ quality control; xenografts; technology assessment; CPTAC ID SPECTROMETRY-BASED PROTEOMICS; ABSOLUTE QUANTITATION ITRAQ; RELATIVE PROTEIN ABUNDANCE; TANDEM MASS-SPECTROMETRY; DATABASE SEARCH TOOL; SHOTGUN PROTEOMICS; LABEL-FREE; PEPTIDE IDENTIFICATION; ISOBARIC TAGS; CANCER AB The NCI Clinical Proteomic Tumor Analysis Consortium (CPTAC) employed a pair of reference xenograft proteomes for initial platform validation and ongoing quality control of its data collection for The Cancer Genome Atlas (TCGA) tumors. These two xenografts, representing basal and luminal-B human breast cancer, were fractionated and analyzed on six mass spectrometers in a total of 46 replicates divided between iTRAQ and label-free technologies, spanning a total of 1095 LC MS/MS experiments. These data represent a unique opportunity to evaluate the stability of proteomic differentiation by mass spectrometry over many months of time for individual instruments or across instruments running dissimilar workflows. We evaluated iTRAQ reporter ions, label-free spectral counts, and label-free extracted ion chromatograms as strategies for data interpretation (source code is available from http://homepages.uc.edu/ similar to wang2x7/Research.htm). From these assessments, we found that differential genes from a single replicate were confirmed by other replicates on the same instrument from 61 to 93% of the time. When comparing across different instruments and quantitative technologies, using multiple replicates, differential genes were reproduced by other data sets from 67 to 99% of the time. Projecting gene differences to biological pathways and networks increased the degree of similarity. These overlaps send an encouraging message about the maturity of technologies for proteomic differentiation. C1 [Tabb, David L.; Chambers, Matthew C.; Holman, Jerry D.; Wang, Jing; Zhang, Bing] Vanderbilt Univ, Dept Biomed Informat, Nashville, TN 37232 USA. [Zimmerman, Lisa J.; Liebler, Daniel C.] Vanderbilt Univ, Dept Biochem, Nashville, TN 37232 USA. [Wang, Xia] Univ Cincinnati, Dept Math Sci, Cincinnati, OH 45221 USA. [Carr, Steven A.; Clauser, Karl R.; Mertins, Philipp] Broad Inst MIT & Harvard, Prote Platform, Cambridge, MA 02142 USA. [Chen, Xian; Gunawardena, Harsha P.] Univ N Carolina, Dept Biochem & Biophys, Chapel Hill, NC 27599 USA. [Davies, Sherri R.; Ellis, Matthew J. C.; Li, Shunqiang; Townsend, R. Reid] Washington Univ, Sch Med, St Louis, MO 63110 USA. [Boja, Emilsy S.; Kinsinger, Christopher R.; Mesri, Mehdi; Rodriguez, Henry] NCI, Off Canc Clin Prote Res, Bethesda, MD 20892 USA. [Ketchum, Karen A.] Enterprise Sci & Comp Inc, Rockville, MD 20850 USA. [Liu, Tao; Kim, Sangtae; McDermott, Jason E.; Payne, Samuel H.; Petyuk, Vladislav A.; Rodland, Karin D.; Smith, Richard D.; Yang, Feng] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Chan, Daniel W.; Zhang, Bai; Zhang, Hui; Zhang, Zhen; Zhou, Jian-Ying] Johns Hopkins Univ, JHMI, Baltimore, MD 21231 USA. [Chan, Daniel W.; Zhang, Bai; Zhang, Hui; Zhang, Zhen; Zhou, Jian-Ying] Johns Hopkins Univ, Div Clin Chem, Baltimore, MD 21231 USA. [Ellis, Matthew J. C.] Baylor Coll Med, Smith Breast Ctr, Houston, TX 77030 USA. RP Tabb, DL (reprint author), Vanderbilt Univ, Dept Biomed Informat, Nashville, TN 37232 USA. EM dtabb@sun.ac.za RI Smith, Richard/J-3664-2012; OI Smith, Richard/0000-0002-2381-2349; Payne, Samuel/0000-0002-8351-1994 FU Washington University in St. Louis [U24-CA-160035]; Vanderbilt University [U24-CA-159988]; Broad Institute [U24-CA-160034]; Pacific Northwest National Lab [U24-CA-160019]; Johns Hopkins University [U24-CA-160036]; CTSA [UL1 RR024992]; Leidos Biomedical Research [13XS029]; [BCTR0707808]; [KG090422]; [HHSN261201100106C] FX CPTAC includes support from U24-CA-160035 (Washington University in St. Louis), U24-CA-159988 (Vanderbilt University), U24-CA-160034 (Broad Institute), U24-CA-160019 (Pacific Northwest National Lab), and U24-CA-160036 (Johns Hopkins University). The PDX models were developed through grants to Matthew J. Ellis by Susan G. Komen for the Cure (grant nos. BCTR0707808 and KG090422). The HAMLET Core that provided the xenograft tumors was supported by CTSA grant UL1 RR024992. Public dissemination of underlying raw data at the CPTAC Public Portal was made possible through contract HHSN261201100106C to ESAC, Inc. Biological network analysis was enabled through Leidos Biomedical Research contract 13XS029. NR 59 TC 6 Z9 6 U1 3 U2 8 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1535-3893 EI 1535-3907 J9 J PROTEOME RES JI J. Proteome Res. PD MAR PY 2016 VL 15 IS 3 BP 691 EP 706 DI 10.1021/acs.jproteome.5b00859 PG 16 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA DG0KQ UT WOS:000371754100003 PM 26653538 ER PT J AU de Michele, R McFarlane, HE Parsons, HT Meents, MJ Lao, JM Fernandez-Nino, SMG Petzold, CJ Frommer, WB Samuels, AL Heazlewood, JL AF de Michele, Roberto McFarlane, Heather E. Parsons, Harriet T. Meents, Miranda J. Lao, Jeemeng Fernandez-Nino, Susana M. Gonzalez Petzold, Christopher J. Frommer, Wolf B. Samuels, A. Lacey Heazlewood, Joshua L. TI Free-Flow Electrophoresis of Plasma Membrane Vesicles Enriched by Two-Phase Partitioning Enhances the Quality of the Proteome from Arabidopsis Seedlings SO JOURNAL OF PROTEOME RESEARCH LA English DT Article DE plasma membrane; Arabidopsis; free-flow electrophoresis ID CELLULOSE SYNTHASE COMPLEXES; GLYCOSYLPHOSPHATIDYLINOSITOL-ANCHORED PROTEINS; DETERGENT-RESISTANT MEMBRANES; ARABINOGALACTAN PROTEINS; QUANTITATIVE PROTEOMICS; ENDOPLASMIC-RETICULUM; GENE FAMILY; PLANT; THALIANA; IDENTIFICATION AB The plant plasma membrane is the interface between the cell and its environment undertaking a range of important functions related to transport, signaling, cell wall biosynthesis, and secretion. Multiple proteomic studies have attempted to capture the diversity of proteins in the plasma membrane using biochemical fractionation techniques. In this study, two-phase partitioning was combined with free-flow electrophoresis to produce a population of highly purified plasma membrane vesicles that were subsequently characterized by tandem mass spectroscopy. This combined high quality plasma membrane isolation technique produced a reproducible proteomic library of over 1000 proteins with an extended dynamic range including plasma membrane-associated proteins. The approach enabled the detection of a number of putative plasma membrane proteins not previously identified by other studies, including peripheral membrane proteins. Utilizing multiple data sources, we developed a PM-confidence score to provide a value indicating association to the plasma membrane. This study highlights over 700 proteins that, while seemingly abundant at the plasma membrane, are mostly unstudied. To validate this data set, we selected 14 candidates and transiently localized 13 to the plasma membrane using a fluorescent tag. Given the importance of the plasma membrane, this data set provides a valuable tool to further investigate important proteins. The mass spectrometry data are available via ProteomeXchange, identifier PXDO0179S. C1 [de Michele, Roberto; Frommer, Wolf B.] Carnegie Inst Sci, Dept Plant Biol, 290 Panama St, Stanford, CA 94305 USA. [de Michele, Roberto] Natl Res Council Italy, Inst Biosci & Bioresources CNR IBBR, I-90129 Palermo, Italy. [McFarlane, Heather E.; Meents, Miranda J.; Samuels, A. Lacey] Univ British Columbia, Dept Bot, Vancouver, BC V6T 1Z4, Canada. [McFarlane, Heather E.] Max Planck Inst Mol Plant Physiol, D-14476 Golm, Germany. [Parsons, Harriet T.; Lao, Jeemeng; Fernandez-Nino, Susana M. Gonzalez; Petzold, Christopher J.; Heazlewood, Joshua L.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Berkeley, CA 94720 USA. [Parsons, Harriet T.; Lao, Jeemeng; Fernandez-Nino, Susana M. Gonzalez; Petzold, Christopher J.; Heazlewood, Joshua L.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Parsons, Harriet T.] Univ Copenhagen, Dept Plant & Environm Sci, DK-1871 Copenhagen C, Denmark. [Heazlewood, Joshua L.] Univ Melbourne, Sch Bot, ARC Ctr Excellence Plant Cell Walls, Melbourne, Vic 3010, Australia. RP Heazlewood, JL (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Berkeley, CA 94720 USA.; Heazlewood, JL (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.; Heazlewood, JL (reprint author), Univ Melbourne, Sch Bot, ARC Ctr Excellence Plant Cell Walls, Melbourne, Vic 3010, Australia. EM jheazlewood@unimelb.edu.au RI Heazlewood, Joshua/A-2554-2008; Parsons, Harriet/J-9094-2016; OI Heazlewood, Joshua/0000-0002-2080-3826; Parsons, Harriet/0000-0003-1666-9123; McFarlane, Heather/0000-0001-5569-5151 FU Office of Science, Office of Biological and Environmental Research, of the U.S. Department of Energy [DE-AC02-05CH11231]; Natural Sciences and Engineering Research Council of Canada Discovery Grant; Australian Research Council Future Fellowship [FT130101165]; Marie Curie Intra European Fellowship [FP7-PEOPLE-2011-IEF 301401]; National Science Foundation [MCB-1021677] FX We appreciate the help of Dr. Viviane Lanquar (Carnegie Institution for Science) for assistance in the establishing the two-phase partitioning experiments. The work conducted by the Joint BioEnergy Institute was supported by the Office of Science, Office of Biological and Environmental Research, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. A.L.S., H.E.M., and M.J.M. were supported by a Natural Sciences and Engineering Research Council of Canada Discovery Grant. J.L.H. was supported by an Australian Research Council Future Fellowship [FT130101165]. H.T.P. was supported by a Marie Curie Intra European Fellowship 2012 [FP7-PEOPLE-2011-IEF 301401]. R.d.M. and W.B.F. were supported by National Science Foundation MCB-1021677. NR 94 TC 3 Z9 3 U1 3 U2 16 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1535-3893 EI 1535-3907 J9 J PROTEOME RES JI J. Proteome Res. PD MAR PY 2016 VL 15 IS 3 BP 900 EP 913 DI 10.1021/acs.jproteome.5b00876 PG 14 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA DG0KQ UT WOS:000371754100023 PM 26781341 ER PT J AU Xue, GB Wu, JK Fan, CC Liu, S Huang, ZT Liu, YJ Shan, BW Xin, HLL Miao, Q Chen, HZ Li, HY AF Xue, Guobiao Wu, Jiake Fan, Congcheng Liu, Shuang Huang, Zhuoting Liu, Yujing Shan, Bowen Xin, Huolin L. Miao, Qian Chen, Hongzheng Li, Hanying TI Boosting the electron mobility of solution-grown organic single crystals via reducing the amount of polar solvent residues SO MATERIALS HORIZONS LA English DT Article ID FIELD-EFFECT TRANSISTORS; THIN-FILM TRANSISTORS; SELF-ASSEMBLED MONOLAYERS; N-TYPE; CHARGE-TRANSPORT; POLYMER SEMICONDUCTORS; AMORPHOUS-SILICON; PHOSPHONIC-ACIDS; PERFORMANCE; AIR AB Enhancing electron transport to match with the development in hole transport is critical for organic electronics in the future. As electron motion is susceptible to extrinsic factors, seeking these factors and avoiding their negative effects have become the central challenge. Here, the existence of polar solvent residues in solution-grown single-crystals of 6,13-bis(triisopropylsilylethynyl)-5,7,12,14-tetraazapentacene is identified as a factor detrimental to electron motion. Field-effect transistors of the crystals exhibit electron mobility boosted by about 60% after the residues are removed. The average electron mobility reaches up to 8.0 +/- 2.2 cm(2) V-1 s(-1) with a highest value of 13.3 cm(2) V-1 s(-1); these results are significantly higher than those obtained previously for the same molecule (1.0-5.0 cm(2) V-1 s(-1)). Furthermore, the achieved mobility is also higher than the maximum reported electron mobility for organic materials (11 cm(2) V-1 s(-1)). This work should greatly accelerate the advancement of organic electron-transporting materials. C1 [Xue, Guobiao; Wu, Jiake; Fan, Congcheng; Liu, Shuang; Huang, Zhuoting; Liu, Yujing; Chen, Hongzheng; Li, Hanying] Zhejiang Univ, Dept Polymer Sci & Engn, State Key Lab Silicon Mat, MOE Key Lab Macromol Synth & Functionalizat, Hangzhou 310027, Zhejiang, Peoples R China. [Liu, Yujing; Xin, Huolin L.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Shan, Bowen; Miao, Qian] Chinese Univ Hong Kong, Dept Chem Lab, Ctr Novel Funct Mol, Shatin, Hong Kong, Peoples R China. RP Li, HY (reprint author), Zhejiang Univ, Dept Polymer Sci & Engn, State Key Lab Silicon Mat, MOE Key Lab Macromol Synth & Functionalizat, Hangzhou 310027, Zhejiang, Peoples R China. EM hanying_li@zju.edu.cn RI Miao, Qian/D-2680-2011 FU 973 Program [2014CB643503]; National Natural Science Foundation of China [51222302, 51373150, 51461165301]; Zhejiang Province Natural Science Foundation [LZ13E030002]; Fundamental Research Funds for the Central Universities; U.S. DOE Office of Science Facility [DE-SC0012704] FX This work was supported by 973 Program (2014CB643503), National Natural Science Foundation of China (51222302, 51373150, 51461165301), Zhejiang Province Natural Science Foundation (LZ13E030002), and Fundamental Research Funds for the Central Universities. This research used the electron microscopy facility of the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, at Brookhaven National Laboratory under Contract No. DE-SC0012704. NR 61 TC 8 Z9 8 U1 13 U2 33 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2051-6347 EI 2051-6355 J9 MATER HORIZ JI Mater. Horizons PD MAR PY 2016 VL 3 IS 2 BP 119 EP 123 DI 10.1039/c5mh00190k PG 5 WC Chemistry, Multidisciplinary; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA DF8ML UT WOS:000371611800003 ER PT J AU Ruggles, KV Tang, ZJ Wang, XY Grover, H Askenazi, M Teubl, J Cao, S McLellan, MD Clauser, KR Tabb, DL Mertins, P Slebos, R Erdmann-Gilmore, P Li, SQ Gunawardena, HP Xie, L Liu, T Zhou, JY Sun, SS Hoadley, KA Perou, CM Chen, X Davies, SR Maher, CA Kinsinger, CR Rodland, KD Zhang, H Zhang, Z Ding, L Townsend, RR Rodriguez, H Chan, D Smith, RD Liebler, DC Carr, SA Payne, S Ellis, MJ Fenyo, D AF Ruggles, Kelly V. Tang, Zuojian Wang, Xuya Grover, Himanshu Askenazi, Manor Teubl, Jennifer Cao, Song McLellan, Michael D. Clauser, Karl R. Tabb, David L. Mertins, Philipp Slebos, Robbert Erdmann-Gilmore, Petra Li, Shunqiang Gunawardena, Harsha P. Xie, Ling Liu, Tao Zhou, Jian-Ying Sun, Shisheng Hoadley, Katherine A. Perou, Charles M. Chen, Xian Davies, Sherri R. Maher, Christopher A. Kinsinger, Christopher R. Rodland, Karen D. Zhang, Hui Zhang, Zhen Ding, Li Townsend, R. Reid Rodriguez, Henry Chan, Daniel Smith, Richard D. Liebler, Daniel C. Carr, Steven A. Payne, Samuel Ellis, Matthew J. Fenyo, David TI An Analysis of the Sensitivity of Proteogenomic Mapping of Somatic Mutations and Novel Splicing Events in Cancer SO MOLECULAR & CELLULAR PROTEOMICS LA English DT Article ID RNA-SEQ DATA; MASS-SPECTROMETRY DATA; PROTEIN IDENTIFICATION; BREAST-CANCER; GENOME; DISCOVERY; DATABASES; VARIANTS; TRANSCRIPTOME; VALIDATION AB Improvements in mass spectrometry (MS)-based peptide sequencing provide a new opportunity to determine whether polymorphisms, mutations, and splice variants identified in cancer cells are translated. Herein, we apply a proteogenomic data integration tool (QUILTS) to illustrate protein variant discovery using whole genome, whole transcriptome, and global proteome datasets generated from a pair of luminal and basal-like breast-cancer-patient-derived xenografts (PDX). The sensitivity of proteogenomic analysis for singe nucleotide variant (SNV) expression and novel splice junction (NSJ) detection was probed using multiple MS/MS sample process replicates defined here as an independent tandem MS experiment using identical sample material. Despite analysis of over 30 sample process replicates, only about 10% of SNVs (somatic and germline) detected by both DNA and RNA sequencing were observed as peptides. An even smaller proportion of peptides corresponding to NSJ observed by RNA sequencing were detected (<0.1%). Peptides mapping to DNA-detected SNVs without a detectable mRNA transcript were also observed, suggesting that transcriptome coverage was incomplete (approximate to 80%). In contrast to germline variants, somatic variants were less likely to be detected at the peptide level in the basal-like tumor than in the luminal tumor, raising the possibility of differential translation or protein degradation effects. In conclusion, this large-scale proteogenomic integration allowed us to determine the degree to which mutations are translated and identify gaps in sequence coverage, thereby benchmarking current technology and progress toward whole cancer proteome and transcriptome analysis. C1 [Ruggles, Kelly V.; Tang, Zuojian; Wang, Xuya; Grover, Himanshu; Teubl, Jennifer; Fenyo, David] NYU, Sch Med, 227 East 30th St, New York, NY 10016 USA. [Askenazi, Manor] Biomed Hosting LLC, Arlington, MA USA. [Cao, Song; McLellan, Michael D.; Erdmann-Gilmore, Petra; Li, Shunqiang; Davies, Sherri R.; Maher, Christopher A.; Ding, Li; Townsend, R. Reid; Ellis, Matthew J.] Washington Univ, 660 South Euclid Ave, St Louis, MO 63110 USA. [Clauser, Karl R.; Mertins, Philipp; Carr, Steven A.] Broad Inst Harvard & MIT, Cambridge, MA USA. [Tabb, David L.; Slebos, Robbert; Liebler, Daniel C.] Vanderbilt Univ, Sch Med, Nashville, TN 37212 USA. [Gunawardena, Harsha P.; Xie, Ling; Hoadley, Katherine A.; Perou, Charles M.; Chen, Xian] Univ N Carolina, Sch Med, Chapel Hill, NC USA. [Liu, Tao; Rodland, Karen D.; Smith, Richard D.; Payne, Samuel] Pacific NW Natl Lab, 902 Battelle Blvd, Richland, WA 99354 USA. [Zhou, Jian-Ying; Sun, Shisheng; Zhang, Hui; Zhang, Zhen; Chan, Daniel] Johns Hopkins Univ, Baltimore, MD USA. [Kinsinger, Christopher R.; Rodriguez, Henry] NCI, Off Canc Clin Proteom Res, Bethesda, MD 20892 USA. RP Fenyo, D (reprint author), NYU, Sch Med, 227 East 30th St, New York, NY 10016 USA.; Ellis, MJ (reprint author), Washington Univ, 660 South Euclid Ave, St Louis, MO 63110 USA.; Payne, S (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd, Richland, WA 99354 USA. EM Samuel.Payne@pnnl.gov; mellis@dom.wustl.edu; david@fenyolab.org RI Smith, Richard/J-3664-2012; OI Smith, Richard/0000-0002-2381-2349; Perou, Charles/0000-0001-9827-2247; Fenyo, David/0000-0001-5049-3825; Ruggles, Kelly/0000-0002-0152-0863 FU National Cancer Institute (NCI) CPTAC award [U24CA159988, U24CA160019, U24CA160034, U24CA160035, U24CA160036]; CPTAC contract from Leidos Biomedical Research, Inc. [13XS068] FX This work was supported by National Cancer Institute (NCI) CPTAC awards U24CA159988, U24CA160019, U24CA160034, U24CA160035, U24CA160036 and by CPTAC contract 13XS068 from Leidos Biomedical Research, Inc. This work has utilized computing resources at the High Performance Computing Facility of the Center for Health Informatics and Bioinformatics at the NYU Langone Medical Center. The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health. NR 31 TC 11 Z9 12 U1 2 U2 10 PU AMER SOC BIOCHEMISTRY MOLECULAR BIOLOGY INC PI BETHESDA PA 9650 ROCKVILLE PIKE, BETHESDA, MD 20814-3996 USA SN 1535-9476 EI 1535-9484 J9 MOL CELL PROTEOMICS JI Mol. Cell. Proteomics PD MAR PY 2016 VL 15 IS 3 SI SI BP 1060 EP 1071 DI 10.1074/mcp.M115.056226 PG 12 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA DG2KB UT WOS:000371894700024 PM 26631509 ER PT J AU Xu, EZ Li, Z Acosta, JA Li, N Swartzentruber, B Zheng, SJ Sinitsyn, N Htoon, H Wang, J Zhang, SX AF Xu, Enzhi Li, Zhen Acosta, Jaime Aviles Li, Nan Swartzentruber, Brian Zheng, ShiJian Sinitsyn, Nikolai Htoon, Han Wang, Jian Zhang, Shixiong TI Enhanced thermoelectric properties of topological crystalline insulator PbSnTe nanowires grown by vapor transport SO NANO RESEARCH LA English DT Article DE PbSnTe; thermoelectrics; topological crystalline insulator; nanowire ID PERFORMANCE BULK THERMOELECTRICS; PBTE NANOWIRES; THERMAL-CONDUCTIVITY; SILICON NANOWIRES; SNTE; FIGURE; MERIT; TELLURIDE; PBSE; EFFICIENCY AB Bulk PbTe and alloy compounds thereof are well-known thermoelectric materials for electric power generation. Among these alloys, PbSnTe hosts unique topological surface states that may have improved thermoelectric properties. Here we report on the vapor-transport growth and thermoelectric study of high-quality single-crystalline PbTe and PbSnTe nanowires. The nanowires were grown along the < 001 > direction with dominant {100} facets; the chemical compositions of the wires depend strongly on the substrate position in the growth reactor. We measured the thermopower and electrical and thermal conductivities of individual nanowires to determine the thermoelectric figure of merit ZT. Compared to bulk samples, the PbSnTe nanowires showed both improved thermopower and suppressed thermal conductivity, enhancing the ZTs to similar to 0.018 and similar to 0.035 at room temperature. The enhanced thermopower may result from the unique topological surface states; the suppression of thermal conductivity may relate to increased phonon-surface scattering. Compared to PbTe nanowires, the PbSnTe wires have lower thermopower but significantly higher electrical conductivities. This study highlights nanostructuring in combination with alloying as an important approach to enhancing the figure of merit ZT of thermoelectric materials. C1 [Xu, Enzhi; Li, Zhen; Acosta, Jaime Aviles; Zhang, Shixiong] Indiana Univ, Dept Phys, Bloomington, IN 47405 USA. [Li, Nan; Zheng, ShiJian; Htoon, Han] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Mat Phys & Applicat Div, POB 1663, Los Alamos, NM 87545 USA. [Swartzentruber, Brian] Sandia Natl Labs, Ctr Integrated Nanotechnol, POB 5800, Albuquerque, NM 87185 USA. [Sinitsyn, Nikolai] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Wang, Jian] Los Alamos Natl Lab, MST 8, Los Alamos, NM 87545 USA. RP Zhang, SX (reprint author), Indiana Univ, Dept Phys, Bloomington, IN 47405 USA. EM sxzhang@indiana.edu RI Wang, Jian/F-2669-2012; Li, Nan /F-8459-2010; OI Wang, Jian/0000-0001-5130-300X; Li, Nan /0000-0002-8248-9027; Htoon, Han/0000-0003-3696-2896 FU Laboratory Directed Research & Development program at Los Alamos National Laboratory; U.S. Department of Energy (DOE) Office of Science by Los Alamos National Laboratory [DE-AC52-06NA25396]; Sandia National Laboratories [DE-AC04-94AL85000] FX We thank Dr. Julio Martinez, John Nogan, Anthony R. James, Douglas V. Pete, Denise B. Webb, and Renjie Chen for experimental assistances. S. X. Z., H. H., and N. S. acknowledge support from the Laboratory Directed Research & Development program at Los Alamos National Laboratory. 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 by Los Alamos National Laboratory (Contract DE-AC52-06NA25396) and Sandia National Laboratories (Contract DE-AC04-94AL85000). We also thank the Indiana University Nanoscale Characterization Facility for access to the instrumentation. NR 68 TC 1 Z9 1 U1 14 U2 48 PU TSINGHUA UNIV PRESS PI BEIJING PA TSINGHUA UNIV, RM A703, XUEYAN BLDG, BEIJING, 10084, PEOPLES R CHINA SN 1998-0124 EI 1998-0000 J9 NANO RES JI Nano Res. PD MAR PY 2016 VL 9 IS 3 BP 820 EP 830 DI 10.1007/s12274-015-0961-1 PG 11 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DG1AI UT WOS:000371797000023 ER PT J AU Fyfe, JC Meehl, GA England, MH Mann, ME Santer, BD Flato, GM Hawkins, E Gillett, NP Xie, SP Kosaka, Y Swart, NC AF Fyfe, John C. Meehl, Gerald A. England, Matthew H. Mann, Michael E. Santer, Benjamin D. Flato, Gregory M. Hawkins, Ed Gillett, Nathan P. Xie, Shang-Ping Kosaka, Yu Swart, Neil C. TI Making sense of the early-2000s warming slowdown SO NATURE CLIMATE CHANGE LA English DT Editorial Material ID SURFACE-TEMPERATURE; HIATUS; PACIFIC; VARIABILITY; TRENDS C1 [Fyfe, John C.; Flato, Gregory M.; Gillett, Nathan P.; Swart, Neil C.] Univ Victoria, Canadian Ctr Climate Modelling & Anal, Environm & Climate Change Canada, Victoria, BC V8W 2Y2, Canada. [Meehl, Gerald A.] Natl Ctr Atmospher Res, Boulder, CO 80307 USA. [England, Matthew H.] Univ New S Wales, ARC Ctr Excellence Climate Syst Sci, Sydney, NSW 2052, Australia. [Mann, Michael E.] Penn State Univ, Dept Meteorol & Earth, University Pk, PA 16802 USA. [Mann, Michael E.] Penn State Univ, Environm Syst Inst, University Pk, PA 16802 USA. [Santer, Benjamin D.] Lawrence Livermore Natl Lab, PCMDI, Livermore, CA 94550 USA. [Hawkins, Ed] Univ Reading, Natl Ctr Atmospher Sci, Dept Meteorol, Reading RG6 6BB, Berks, England. [Xie, Shang-Ping] Univ Calif San Diego, Scripps Inst Oceanog, 9500 Gilman Dr,MC 0206, La Jolla, CA 92093 USA. [Kosaka, Yu] Univ Tokyo, Adv Sci & Technol Res Ctr, Meguro Ku, 4-6-1 Komaba, Tokyo 1538904, Japan. RP Fyfe, JC (reprint author), Univ Victoria, Canadian Ctr Climate Modelling & Anal, Environm & Climate Change Canada, Victoria, BC V8W 2Y2, Canada. EM John.Fyfe@canada.ca RI Kosaka, Yu/C-2792-2009; Santer, Benjamin/F-9781-2011; England, Matthew/A-7539-2011; Hawkins, Ed/B-7921-2011; Mann, Michael/B-8472-2017 OI England, Matthew/0000-0001-9696-2930; Hawkins, Ed/0000-0001-9477-3677; Mann, Michael/0000-0003-3067-296X FU Regional and Global Climate Modeling Program (RGCM) of the US Department of Energy's Office of Biological & Environmental Research (BER) [DE-FC02-97ER62402]; National Science Foundation FX We thank Thomas Karl, Susan Solomon, Jochem Marotzke, Stefan Rahmstorf, Steve Lewandowsky, James Risbey and Naomi Oreskes for their comments on earlier drafts. We acknowledge the Program for Climate Model Diagnosis and Intercomparison and the World Climate Research Programme's Working Group on Coupled Modelling for their roles in making the WCRP CMIP multi-model datasets available. Portions of this study were supported by the Regional and Global Climate Modeling Program (RGCM) of the US Department of Energy's Office of Biological & Environmental Research (BER) Cooperative Agreement # DE-FC02-97ER62402, and the National Science Foundation. NR 35 TC 34 Z9 34 U1 17 U2 49 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1758-678X EI 1758-6798 J9 NAT CLIM CHANGE JI Nat. Clim. Chang. PD MAR PY 2016 VL 6 IS 3 BP 224 EP 228 PG 6 WC Environmental Sciences; Environmental Studies; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA DE9NG UT WOS:000370964000006 ER PT J AU Durack, PJ Lee, T Vinogradova, NT Stammer, D AF Durack, Paul J. Lee, Tong Vinogradova, Nadya T. Stammer, Detlef TI Keeping the lights on for global ocean salinity observation SO NATURE CLIMATE CHANGE LA English DT Editorial Material ID SEA-SURFACE SALINITY; WATER CYCLE; SMOS SATELLITE; AMAZON PLUME C1 [Durack, Paul J.] Lawrence Livermore Natl Lab, Program Climate Model Diag & Intercomparison, 7000 East Ave, Livermore, CA 94550 USA. [Lee, Tong] CALTECH, Jet Prop Lab, 4800 Oak Grove Dr, Pasadena, CA 91109 USA. [Vinogradova, Nadya T.] Atmospher & Environm Res, 131 Hartwell Ave, Lexington, MA 02421 USA. [Stammer, Detlef] Univ Hamburg, Mittelweg 177, D-20148 Hamburg, Germany. RP Durack, PJ (reprint author), Lawrence Livermore Natl Lab, Program Climate Model Diag & Intercomparison, 7000 East Ave, Livermore, CA 94550 USA. EM me@pauldurack.com RI Durack, Paul/A-8758-2010 OI Durack, Paul/0000-0003-2835-1438 FU Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; NASA's Physical Oceanography Program FX The authors would like to thank Dean Roemmich, Susan E. Wijffels, Lynne D. Talley, Gregory C. Johnson and Bernadette M. Sloyan for providing information for the international Argo and GO-SHIP programs respectively. We also thank Mathieu Belbeoch, Argo Coordinator at JCOMMOPS, for providing Argo deployment and active float activity data. The work of P.J.D. from Lawrence Livermore National Laboratory, is a contribution to the US Department of Energy, Office of Science, Climate and Environmental Sciences Division, Regional and Global Climate Modeling Program under contract DE-AC52-07NA27344. The work by T.L. was carried out at the Jet Propulsion Laboratory, California Institute of Technology under a contract with the National Aeronautic and Space Administration (NASA). The work by N.T.V. was supported by NASA's Physical Oceanography Program. NR 35 TC 1 Z9 1 U1 3 U2 14 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1758-678X EI 1758-6798 J9 NAT CLIM CHANGE JI Nat. Clim. Chang. PD MAR PY 2016 VL 6 IS 3 BP 228 EP 231 PG 5 WC Environmental Sciences; Environmental Studies; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA DE9NG UT WOS:000370964000007 ER PT J AU McDowell, NG Williams, AP Xu, C Pockman, WT Dickman, LT Sevanto, S Pangle, R Limousin, J Plaut, J Mackay, DS Ogee, J Domec, JC Allen, CD Fisher, RA Jiang, X Muss, JD Breshears, DD Rauscher, SA Koven, C AF McDowell, N. G. Williams, A. P. Xu, C. Pockman, W. T. Dickman, L. T. Sevanto, S. Pangle, R. Limousin, J. Plaut, J. Mackay, D. S. Ogee, J. Domec, J. C. Allen, C. D. Fisher, R. A. Jiang, X. Muss, J. D. Breshears, D. D. Rauscher, S. A. Koven, C. TI Multi-scale predictions of massive conifer mortality due to chronic temperature rise SO NATURE CLIMATE CHANGE LA English DT Article ID CHANGE-TYPE DROUGHT; TREE MORTALITY; CLIMATE-CHANGE; VEGETATION MORTALITY; CARBON-CYCLE; FOREST; MECHANISMS; FEEDBACKS; DECLINE; PLANTS AB Global temperature rise and extremes accompanying drought threaten forests(1,2) and their associated climatic feedbacks(3,4). Our ability to accurately simulate drought-induced forest impacts remains highly uncertain(5,6) in part owing to our failure to integrate physiological measurements, regional-scale models, and dynamic global vegetation models(DGVMs). Here we show consistent predictions of widespread mortality of needleleaf evergreen trees (NET) within Southwest USA by 2100 using state-of-the-art models evaluated against empirical data sets. Experimentally, dominant Southwest USA NET species died when they fell below predawn water potential (psi(pd)) thresholds (April-August mean) beyond which photosynthesis, hydraulic and stomatal conductance, and carbohydrate availability approached zero. The evaluated regional models accurately predicted NET psi(pd), and 91% of predictions (10 out of 11) exceeded mortality thresholds within the twenty-first century due to temperature rise. The independent DGVMs predicted >= 50% loss of Northern Hemisphere NET by 2100, consistent with the NET findings for Southwest USA. Notably, the global models underestimated future mortality within Southwest USA, highlighting that predictions of future mortality within global models may be underestimates. Taken together, the validated regional predictions and the global simulations predict widespread conifer loss in coming decades under projected global warming. C1 [McDowell, N. G.; Williams, A. P.; Xu, C.; Dickman, L. T.; Sevanto, S.; Muss, J. D.] Los Alamos Natl Lab, Earth & Environm Sci Div, MS J495, Los Alamos, NM 87545 USA. [Williams, A. P.] Columbia Univ, Lamont Doherty Earth Observ, Palisades, NY 10964 USA. [Pockman, W. T.; Pangle, R.; Limousin, J.; Plaut, J.] Univ New Mexico, Dept Biol, Albuquerque, NM 87131 USA. [Mackay, D. S.] SUNY Buffalo, Dept Geog, Buffalo, NY 14260 USA. [Ogee, J.; Domec, J. C.] INRA Bordeaux Sci Agro, UMR ISPA 1391, F-33140 Villenave Dornon, France. [Domec, J. C.] Duke Univ, Nicholas Sch Environm, Durham, NC 27708 USA. [Allen, C. D.] US Geol Survey, Ft Collins Sci Ctr, Jemez Mountains Field Stn, Los Alamos, NM 87544 USA. [Fisher, R. A.; Jiang, X.] Natl Ctr Atmospher Res, Boulder, CO 80305 USA. [Breshears, D. D.] Univ Arizona, Sch Nat Resources & Environm, Tucson, AZ 85721 USA. [Breshears, D. D.] Univ Arizona, Dept Ecol & Evolutionary Biol, Tucson, AZ 85721 USA. [Rauscher, S. A.] Univ Delaware, Dept Geog, Newark, DE 19716 USA. [Koven, C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Jiang, X.] Univ Calif Irvine, Dept Earth Syst Sci, Irvine, CA 92697 USA. RP McDowell, NG (reprint author), Los Alamos Natl Lab, Earth & Environm Sci Div, MS J495, Los Alamos, NM 87545 USA. EM mcdowell@lanl.gov RI Ogee, Jerome/C-7185-2013; Koven, Charles/N-8888-2014; Pockman, William/D-4086-2014; Mackay, Scott/J-7569-2012; OI Koven, Charles/0000-0002-3367-0065; Pockman, William/0000-0002-3286-0457; Mackay, Scott/0000-0003-0477-9755; Xu, Chonggang/0000-0002-0937-5744 FU Department of Energy, Office of Science; Los Alamos National Lab's Lab Directed Research and Development programme; Department of Agriculture AFRI-NIFA programme; U.S.G.S. Climate and Land Use Program; National Science Foundation; [NSF-EAR-0724958]; [NSF-EF-1340624]; [ANR-13-AGRO-MACACC]; [NSF-IOS-1549959] FX This work was financially supported by the Department of Energy, Office of Science, by Los Alamos National Lab's Lab Directed Research and Development programme, by NSF-EAR-0724958 and NSF-EF-1340624, and also by ANR-13-AGRO-MACACC, and NSF-IOS-1549959, by the Department of Agriculture AFRI-NIFA programme, by the U.S.G.S. Climate and Land Use Program, and by a National Science Foundation grant to the University of New Mexico for Long Term Ecological Research. NR 31 TC 31 Z9 31 U1 36 U2 73 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1758-678X EI 1758-6798 J9 NAT CLIM CHANGE JI Nat. Clim. Chang. PD MAR PY 2016 VL 6 IS 3 BP 295 EP 300 DI 10.1038/NCLIMATE2873 PG 6 WC Environmental Sciences; Environmental Studies; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA DE9NG UT WOS:000370964000021 ER PT J AU Chan, MK Dorow, CJ Mangin-Thro, L Tang, Y Ge, Y Veit, MJ Yu, G Zhao, X Christianson, AD Park, JT Sidis, Y Steffens, P Abernathy, DL Bourges, P Greven, M AF Chan, M. K. Dorow, C. J. Mangin-Thro, L. Tang, Y. Ge, Y. Veit, M. J. Yu, G. Zhao, X. Christianson, A. D. Park, J. T. Sidis, Y. Steffens, P. Abernathy, D. L. Bourges, P. Greven, M. TI Commensurate antiferromagnetic excitations as a signature of the pseudogap in the tetragonal high-T-c cuprate HgBa2CuO4+delta SO NATURE COMMUNICATIONS LA English DT Article ID HIGH-TEMPERATURE SUPERCONDUCTORS; UNCONVENTIONAL SUPERCONDUCTORS; STATE; ORDER; DYNAMICS; ENERGY; PHASE AB Antiferromagnetic correlations have been argued to be the cause of the d-wave superconductivity and the pseudogap phenomena exhibited by the cuprates. Although the antiferromagnetic response in the pseudogap state has been reported for a number of compounds, there exists no information for structurally simple HgBa2CuO4+delta. Here we report neutron-scattering results for HgBa2CuO4+delta (superconducting transition temperature T-c approximate to 71 K, pseudogap temperature T*approximate to 305 K) that demonstrate the absence of the two most prominent features of the magnetic excitation spectrum of the cuprates: the X-shaped 'hourglass' response and the resonance mode in the superconducting state. Instead, the response is Y-shaped, gapped and significantly enhanced below T*, and hence a prominent signature of the pseudogap state. C1 [Chan, M. K.; Dorow, C. J.; Tang, Y.; Ge, Y.; Veit, M. J.; Yu, G.; Zhao, X.; Greven, M.] Univ Minnesota, Sch Phys & Astron, Minneapolis, MN 55455 USA. [Chan, M. K.] Los Alamos Natl Lab, Natl High Magnet Field Lab, Pulsed Field Facil, POB 1663, Los Alamos, NM 87545 USA. [Mangin-Thro, L.; Sidis, Y.; Bourges, P.] CEA Saclay, CEA, CNRS, Lab Leon Brillouin,LLB IRAMIS,UMR12, F-91191 Gif Sur Yvette, France. [Zhao, X.] Jilin Univ, Coll Chem, State Key Lab Inorgan Synth & Preparat Chem, Changchun 130012, Peoples R China. [Christianson, A. D.; Abernathy, D. L.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. [Park, J. T.] Forsch Neutronenquelle Heinz Maier Leibnitz, D-85747 Garching, Germany. [Steffens, P.] Inst Laue Langevin, F-38042 Grenoble 9, France. [Dorow, C. J.] Univ Calif San Diego, Dept Phys, 9500 Gilman Dr, La Jolla, CA 92093 USA. [Ge, Y.] Penn State Univ, Dept Phys, University Pk, PA 16802 USA. [Veit, M. J.] Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA. RP Chan, MK; Greven, M (reprint author), Univ Minnesota, Sch Phys & Astron, Minneapolis, MN 55455 USA.; Chan, MK (reprint author), Los Alamos Natl Lab, Natl High Magnet Field Lab, Pulsed Field Facil, POB 1663, Los Alamos, NM 87545 USA. EM mkchan@lanl.gov; greven@physics.umn.edu RI Park, Jitae/G-1358-2016; Abernathy, Douglas/A-3038-2012; BL18, ARCS/A-3000-2012; christianson, andrew/A-3277-2016; OI Park, Jitae/0000-0001-6565-0192; Abernathy, Douglas/0000-0002-3533-003X; christianson, andrew/0000-0003-3369-5884; Chan, Mun/0000-0002-8808-9040 FU US Department of Energy, Office of Basic Energy Sciences [DE-SC0006858]; Scientific User Facilities Division, Office of Basic Energy Sciences, the US Department of Energy; US Department of Energy BES [LANLF100]; US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-FG02-08ER46544]; ANR [ANR-14-CE05-0007, ANR-14-OHRI-0010] FX We acknowledge fruitful discussions with Yuan Li and Chandra Varma. We thank A. Kreyssig and A.I. Goldman, C.L. Broholm and S. Koopayeh for assistance with crystal alignment work partially performed at Ames Laboratory and at the IQM at Johns Hopkins University. The work at the University of Minnesota was supported by the US Department of Energy, Office of Basic Energy Sciences, under Award No. DE-SC0006858. Research conducted at ORNL's High-Flux Isotope Reactor and Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, the US Department of Energy. M.K.C. is supported by funds from the US Department of Energy BES grant no. LANLF100. Work at the IQM was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under award DE-FG02-08ER46544. We also acknowledge financial support at LLB from the projects UNESCOS (contract ANR-14-CE05-0007) and NirvAna (contract ANR-14-OHRI-0010) of the ANR. NR 46 TC 6 Z9 6 U1 10 U2 35 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD MAR PY 2016 VL 7 AR 10819 DI 10.1038/ncomms10819 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DF9WW UT WOS:000371714100001 PM 26940332 ER PT J AU He, JF Shafer, P Mion, TR Tra, VT He, Q Kong, J Chuang, YD Yang, WL Graf, MJ Lin, JY Chu, YH Arenholz, E He, RH AF He, Junfeng Shafer, Padraic Mion, Thomas R. Vu Thanh Tra He, Qing Kong, J. Chuang, Y. -D. Yang, W. L. Graf, M. J. Lin, J. -Y. Chu, Y. -H. Arenholz, E. He, Rui-Hua TI Observation of a three-dimensional quasi-long-range electronic supermodulation in YBa2Cu3O7 (-) (x)/La0.7Ca0.3MnO3 heterostructures SO NATURE COMMUNICATIONS LA English DT Article ID CHARGE-STRIPE ORDER; SUPERCONDUCTING OXIDES; PARTICLE STATES; INTERFACE; CUPRATE; BI2SR2CACU2O8+DELTA; MODULATION; TRANSPORT AB Recent developments in high-temperature superconductivity highlight a generic tendency of the cuprates to develop competing electronic (charge) supermodulations. While coupled with the lattice and showing different characteristics in different materials, these supermodulations themselves are generally conceived to be quasi-two-dimensional, residing mainly in individual CuO2 planes, and poorly correlated along the c axis. Here we observed with resonant elastic X-ray scattering a distinct type of electronic supermodulation in YBa2Cu3O7 (- x) (YBCO) thin films grown epitaxially on La0.7Ca0.3MnO3 (LCMO). This supermodulation has a periodicity nearly commensurate with four lattice constants in-plane, eight out of plane, with long correlation lengths in three dimensions. It sets in far above the superconducting transition temperature and competes with superconductivity below this temperature for electronic states predominantly in the CuO2 plane. Our finding sheds light on the nature of charge ordering in cuprates as well as a reported long-range proximity effect between superconductivity and ferromagnetism in YBCO/LCMO heterostructures. C1 [He, Junfeng; Mion, Thomas R.; Kong, J.; Graf, M. J.; He, Rui-Hua] Boston Coll, Dept Phys, Chestnut Hill, MA 02467 USA. [Shafer, Padraic; Chuang, Y. -D.; Yang, W. L.; Lin, J. -Y.; Arenholz, E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Vu Thanh Tra; Lin, J. -Y.] Natl Chiao Tung Univ, Inst Phys, Hsinchu 30010, Taiwan. [He, Qing] Univ Durham, Dept Phys, Durham DH1 3LE, England. [Chu, Y. -H.] Acad Sinica, Inst Phys, Taipei 11529, Taiwan. [Chu, Y. -H.] Natl Chiao Tung Univ, Dept Mat Sci & Engn, Hsinchu 30010, Taiwan. RP He, RH (reprint author), Boston Coll, Dept Phys, Chestnut Hill, MA 02467 USA. EM ruihua.he@bc.edu RI He, Junfeng/J-2664-2014; Yang, Wanli/D-7183-2011; He, Qing/E-3202-2010; Ying-Hao, Chu/A-4204-2008 OI Yang, Wanli/0000-0003-0666-8063; Ying-Hao, Chu/0000-0002-3435-9084 FU BC startup fund; US NSF CAREER award [DMR-1454926]; NSF Graduate Research Fellowship [DGE-1258923]; NSF MRI grant [DMR-1337576]; Ministry of Science and Technology, R.O.C. [MOST 103-2119-M-009-003-MY3]; Center for Interdisciplinary Science of National Chiao Tung University, Ministry of Education, Taiwan [MOE-ATU 101W961]; Office of Science, Office of Basic Energy Sciences, of US DOE [DE-AC02-05CH11231]; CFI, NSERC, NRC, CIHR; Government of Saskatchewan, WD Canada; University of Saskatchewan FX We thank M. Hashimoto for useful discussion. The work at Boston College was supported by a BC startup fund (J.H. and R.-H.H.), US NSF CAREER award DMR-1454926 (R.-H.H., in part), NSF Graduate Research Fellowship DGE-1258923 (T.R.M.) and NSF MRI grant DMR-1337576 (M.J.G.). The work in NCTU is supported by Ministry of Science and Technology, R.O.C. (MOST 103-2119-M-009-003-MY3), Center for Interdisciplinary Science of National Chiao Tung University, Ministry of Education, Taiwan (MOE-ATU 101W961). Research was mainly performed at the ALS, which is supported by the Director, Office of Science, Office of Basic Energy Sciences, of US DOE under contract no. DE-AC02-05CH11231. Research was partially performed at the Canadian Light Source (proposal #19-5803), which is funded by the CFI, NSERC, NRC, CIHR, the Government of Saskatchewan, WD Canada, and the University of Saskatchewan. NR 44 TC 4 Z9 4 U1 10 U2 32 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD MAR PY 2016 VL 7 AR 10852 DI 10.1038/ncomms10852 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DF9SG UT WOS:000371700800001 PM 26927313 ER PT J AU Meyer, PA Socias, S Key, J Ransey, E Tjon, EC Buschiazzo, A Lei, M Botka, C Withrow, J Neau, D Rajashankar, K Anderson, KS Baxter, RH Blacklow, SC Boggon, TJ Bonvin, AMJJ Borek, D Brett, TJ Caflisch, A Chang, CI Chazin, WJ Corbett, KD Cosgrove, MS Crosson, S Dhe-Paganon, S Di Cera, E Drennan, CL Eck, MJ Eichman, BF Fan, QR Ferre-D'Amare, AR Fromme, JC Garcia, KC Gaudet, R Gong, P Harrison, SC Heldwein, EE Jia, ZC Keenan, RJ Kruse, AC Kvansakul, M McLellan, JS Modis, Y Nam, Y Otwinowski, Z Pai, EF Pereira, PJB Petosa, C Raman, S Rapoport, TA Roll-Mecak, A Rosen, MK Rudenko, G Schlessinger, J Schwartz, TU Shamoo, Y Sondermann, H Tao, YZJ Tolia, NH Tsodikov, OV Westover, KD Wu, H Foster, I Fraser, JS Maia, FRNC Gonen, T Kirchhausen, T Diederichs, K Crosas, M Sliz, P AF Meyer, Peter A. Socias, Stephanie Key, Jason Ransey, Elizabeth Tjon, Emily C. Buschiazzo, Alejandro Lei, Ming Botka, Chris Withrow, James Neau, David Rajashankar, Kanagalaghatta Anderson, Karen S. Baxter, Richard H. Blacklow, Stephen C. Boggon, Titus J. Bonvin, Alexandre M. J. J. Borek, Dominika Brett, Tom J. Caflisch, Amedeo Chang, Chung-I Chazin, Walter J. Corbett, Kevin D. Cosgrove, Michael S. Crosson, Sean Dhe-Paganon, Sirano Di Cera, Enrico Drennan, Catherine L. Eck, Michael J. Eichman, Brandt F. Fan, Qing R. Ferre-D'Amare, Adrian R. Fromme, J. Christopher Garcia, K. Christopher Gaudet, Rachelle Gong, Peng Harrison, Stephen C. Heldwein, Ekaterina E. Jia, Zongchao Keenan, Robert J. Kruse, Andrew C. Kvansakul, Marc McLellan, Jason S. Modis, Yorgo Nam, Yunsun Otwinowski, Zbyszek Pai, Emil F. Barbosa Pereira, Pedro Jose Petosa, Carlo Raman, S. Rapoport, Tom A. Roll-Mecak, Antonina Rosen, Michael K. Rudenko, Gabby Schlessinger, Joseph Schwartz, Thomas U. Shamoo, Yousif Sondermann, Holger Tao, Yizhi J. Tolia, Niraj H. Tsodikov, Oleg V. Westover, Kenneth D. Wu, Hao Foster, Ian Fraser, James S. Maia, Filipe R. N. C. Gonen, Tamir Kirchhausen, Tom Diederichs, Kay Crosas, Merce Sliz, Piotr TI Data publication with the structural biology data grid supports live analysis SO NATURE COMMUNICATIONS LA English DT Article ID X-RAY SCATTERING; PROTEIN DATA-BANK; MACROMOLECULAR CRYSTALLOGRAPHY; STRUCTURE MODELS; DATA QUALITY; SYNCHROTRON; SOFTWARE; SCIENCE; EXPERIENCES; RESOLUTION AB Access to experimental X-ray diffraction image data is fundamental for validation and reproduction of macromolecular models and indispensable for development of structural biology processing methods. Here, we established a diffraction data publication and dissemination system, Structural Biology Data Grid (SBDG; data. sbgrid. org), to preserve primary experimental data sets that support scientific publications. Data sets are accessible to researchers through a community driven data grid, which facilitates global data access. Our analysis of a pilot collection of crystallographic data sets demonstrates that the information archived by SBDG is sufficient to reprocess data to statistics that meet or exceed the quality of the original published structures. SBDG has extended its services to the entire community and is used to develop support for other types of biomedical data sets. It is anticipated that access to the experimental data sets will enhance the paradigm shift in the community towards a much more dynamic body of continuously improving data analysis. C1 [Meyer, Peter A.; Socias, Stephanie; Key, Jason; Ransey, Elizabeth; Tjon, Emily C.; Blacklow, Stephen C.; Eck, Michael J.; Harrison, Stephen C.; Kruse, Andrew C.; Wu, Hao; Sliz, Piotr] Harvard Univ, Sch Med, Dept Biol Chem & Mol Pharmacol, Boston, MA 02115 USA. [Buschiazzo, Alejandro] Inst Pasteur Montevideo, Lab Mol & Struct Microbiol, Montevideo 11400, Uruguay. [Buschiazzo, Alejandro] Inst Pasteur, Dept Biol Struct & Chem, F-75015 Paris, France. [Lei, Ming] Chinese Acad Sci, Inst Biochem & Cell Biol, Shanghai Inst Biol Sci, Shanghai 200031, Peoples R China. [Botka, Chris] Harvard Univ, Sch Med, Boston, MA 02115 USA. [Withrow, James; Neau, David; Rajashankar, Kanagalaghatta] Cornell Univ, Argonne Natl Lab, NE CAT, Bldg 436E,9700S Cass Ave, Argonne, IL 60439 USA. [Withrow, James; Neau, David; Rajashankar, Kanagalaghatta] Cornell Univ, Argonne Natl Lab, Dept Chem & Chem Biol, Bldg 436E,9700S Cass Ave, Argonne, IL 60439 USA. [Anderson, Karen S.; Boggon, Titus J.] Yale Univ, Sch Med, Dept Pharmacol, 333 Cedar St, New Haven, CT 06520 USA. [Anderson, Karen S.; Baxter, Richard H.; Boggon, Titus J.] Yale Univ, Sch Med, Dept Mol Biophys & Biochem, 333 Cedar St, New Haven, CT 06520 USA. [Baxter, Richard H.] Yale Univ, Dept Chem, 225 Prospect St, New Haven, CT 06520 USA. [Bonvin, Alexandre M. J. J.] Univ Utrecht, Bijvoet Ctr, Fac Sci, NL-3584 CH Utrecht, Netherlands. [Borek, Dominika; Otwinowski, Zbyszek] Univ Texas SW Med Ctr Dallas, Dept Biophys & Biochem, Dallas, TX 75390 USA. [Brett, Tom J.] Washington Univ, Sch Med, Dept Internal Med, St Louis, MO 63110 USA. [Caflisch, Amedeo] Univ Zurich, Dept Biochem, CH-8057 Zurich, Switzerland. [Chang, Chung-I] Acad Sinica, Inst Biol Chem, Taipei 11529, Taiwan. [Chazin, Walter J.] Vanderbilt Univ, Dept Biochem, Struct Biol Ctr, Nashville, TN 37232 USA. [Chazin, Walter J.] Vanderbilt Univ, Dept Chem, Struct Biol Ctr, Nashville, TN 37232 USA. [Corbett, Kevin D.] Ludwig Inst Canc Res, San Diego Branch, La Jolla, CA 92093 USA. [Corbett, Kevin D.] Univ Calif San Diego, Dept Cellular & Mol Med, La Jolla, CA 92093 USA. [Cosgrove, Michael S.] SUNY Upstate Med Univ, Dept Biochem & Mol Biol, Syracuse, NY 13210 USA. [Crosson, Sean; Keenan, Robert J.] Univ Chicago, Dept Biochem & Mol Biol, 920 E 58Th St, Chicago, IL 60637 USA. [Dhe-Paganon, Sirano; Eck, Michael J.] Dana Farber Canc Inst, Dept Canc Biol, Boston, MA 02115 USA. [Di Cera, Enrico] St Louis Univ, Sch Med, Edward A Doisy Dept Biochem & Mol Biol, St Louis, MO 63104 USA. [Drennan, Catherine L.] MIT, Dept Chem, Cambridge, MA 02139 USA. [Drennan, Catherine L.] MIT, Dept Biol, Cambridge, MA 02139 USA. MIT, Howard Hughes Med Inst, Cambridge, MA 02139 USA. [Eichman, Brandt F.] Vanderbilt Univ, Dept Biol, Nashville, TN 37235 USA. [Eichman, Brandt F.] Vanderbilt Univ, Struct Biol Ctr, 221 Kirkland Hall, Nashville, TN 37235 USA. [Fan, Qing R.] Columbia Univ, Dept Pharmacol, New York, NY 10032 USA. [Fan, Qing R.] Columbia Univ, Dept Pathol & Cell Biol, New York, NY 10032 USA. [Ferre-D'Amare, Adrian R.] NHLBI, Lab RNA Biophys, NIH, Bldg 10, Bethesda, MD 20892 USA. [Fromme, J. Christopher] Cornell Univ, Dept Mol Biol & Genet, Weill Inst Cell & Mol Biol, Ithaca, NY 14853 USA. [Garcia, K. Christopher] Stanford Univ, Howard Hughes Med Inst, Sch Med, Stanford, CA 94305 USA. [Garcia, K. Christopher] Stanford Univ, Dept Mol & Cellular Physiol, Sch Med, Stanford, CA 94305 USA. [Garcia, K. Christopher] Stanford Univ, Dept Biol Struct, Sch Med, Stanford, CA 94305 USA. [Gaudet, Rachelle] Harvard Univ, Dept Mol & Cellular Biol, Cambridge, MA 02138 USA. [Gong, Peng] Chinese Acad Sci, Key Lab Special Pathogens & Biosafety, Wuhan Inst Virol, Wuhan 430071, Peoples R China. [Harrison, Stephen C.] Harvard Univ, Sch Med, Howard Hughes Med Inst, Boston, MA 02115 USA. [Harrison, Stephen C.] Harvard Univ, Mol Med Lab, Boston Childrens Hosp, Sch Med, Boston, MA 02115 USA. [Heldwein, Ekaterina E.] Tufts Univ, Sch Med, Dept Mol Biol & Microbiol, Boston, MA 02111 USA. [Jia, Zongchao] Queens Univ, Dept Biomed & Mol Sci, Kingston, ON K7M 3G5, Canada. [Kvansakul, Marc] La Trobe Univ, Dept Biochem & Genet, Melbourne, Vic, Australia. [McLellan, Jason S.] Geisel Sch Med Dartmouth, Dept Biochem, Hanover, NH 03755 USA. [Modis, Yorgo] Univ Cambridge, Dept Med, MRC Lab Mol Biol, Francis Crick Ave, Cambridge CB2 0QH, England. [Nam, Yunsun] Univ Texas SW Med Ctr Dallas, Dallas, TX 75390 USA. [Pai, Emil F.] Univ Toronto, Dept Biochem, Toronto, ON M5S 1A8, Canada. [Pai, Emil F.] Univ Toronto, Dept Med Biophys, Toronto, ON M5S 1A8, Canada. [Pai, Emil F.] Univ Toronto, Dept Mol Genet, Toronto, ON M5S 1A8, Canada. [Pai, Emil F.] Univ Hlth Network, Ontario Canc Inst, Campbell Family Inst Canc Res, Toronto, ON M5G 2M9, Canada. [Barbosa Pereira, Pedro Jose] Univ Porto, Inst Biol Mol & Celular, P-4150 Oporto, Portugal. [Barbosa Pereira, Pedro Jose] Univ Porto, Inst Invest & Inovacao Saude, P-4150 Oporto, Portugal. [Petosa, Carlo] Univ Grenoble Alpes, CNRS, CFA, Inst Biol Struct, F-38027 Grenoble, France. [Raman, S.] Univ Maryland, Dept Pharmaceut Sci, Baltimore, MD 21201 USA. [Rapoport, Tom A.] Harvard Univ, Sch Med, Howard Hughes Med Inst, Boston, MA 02115 USA. [Rapoport, Tom A.] Harvard Univ, Sch Med, Dept Cell Biol, Boston, MA 02115 USA. [Roll-Mecak, Antonina] Natl Inst Neurol Disorders & Stroke, Cell Biol & Biophys Unit, Porter Neurosci Res Ctr, Bethesda, MD 20892 USA. [Roll-Mecak, Antonina] NHLBI, Bethesda, MD 20892 USA. [Rosen, Michael K.] Univ Texas SW Med Ctr Dallas, Dept Biophys, Dallas, TX 75390 USA. [Rosen, Michael K.] Univ Texas SW Med Ctr Dallas, Howard Hughes Med Inst, Dallas, TX 75390 USA. [Rudenko, Gabby] Univ Texas Med Branch, Dept Pharmacol & Toxicol, Sealy Ctr Struct Biol & Mol Biophys, Galveston, TX 77555 USA. [Schlessinger, Joseph] Yale Univ, Sch Med, Dept Pharmacol, New Haven, CT 06520 USA. [Schwartz, Thomas U.] MIT, Dept Biol, Cambridge, MA 02139 USA. [Shamoo, Yousif; Tao, Yizhi J.] Rice Univ, Dept Biosci, Houston, TX 77005 USA. [Sondermann, Holger] Cornell Univ, Dept Mol Med, Coll Vet Med, Ithaca, NY 14853 USA. [Tolia, Niraj H.] Washington Univ, Sch Med, Dept Mol Microbiol, St Louis, MO 63110 USA. [Tsodikov, Oleg V.] Univ Kentucky, Dept Pharmaceut Sci, Coll Pharm, Lexington, KY 40536 USA. [Westover, Kenneth D.] Univ Texas SW Med Ctr Dallas, Dept Biochem, Dallas, TX 75390 USA. [Westover, Kenneth D.] Univ Texas SW Med Ctr Dallas, Dept Radiat Oncol, Dallas, TX 75390 USA. [Wu, Hao; Kirchhausen, Tom] Boston Childrens Hosp, Program Cellular & Mol Med, Boston, MA 02115 USA. [Foster, Ian] Argonne Natl Lab, Math & Comp Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Foster, Ian] Univ Chicago, Dept Comp Sci, Chicago, IL 60637 USA. [Fraser, James S.] Univ Calif San Francisco, Dept Bioengn & Therapeut Sci, San Francisco, CA 94158 USA. [Maia, Filipe R. N. C.] Uppsala Univ, Lab Mol Biophys, Dept Cell & Mol Biol, Husargatan 3,Box 596, SE-75124 Uppsala, Sweden. [Maia, Filipe R. N. C.] Lawrence Berkeley Natl Lab, NERSC, Berkeley, CA 94720 USA. [Gonen, Tamir] Howard Hughes Med Inst, Janelia Res Campus, Ashburn, VA 20147 USA. [Kirchhausen, Tom] Boston Childrens Hosp, Dept Pediat, Boston, MA 02115 USA. [Kirchhausen, Tom] Harvard Univ, Sch Med, Dept Cell Biol, Boston, MA 02115 USA. [Kirchhausen, Tom] Harvard Univ, Sch Med, Dept Pediat, Boston, MA 02115 USA. [Diederichs, Kay] Univ Konstanz, Dept Biol, D-78457 Constance, Germany. [Crosas, Merce] Harvard Univ, Inst Quantitat Social Sci, Cambridge, MA 02138 USA. RP Sliz, P (reprint author), Harvard Univ, Sch Med, Dept Biol Chem & Mol Pharmacol, Boston, MA 02115 USA. EM sliz@hkl.hms.harvard.edu RI Bonvin, Alexandre/A-5420-2009; Borek, Dominika/D-2943-2011; Pereira, Pedro/F-8972-2011; OI Bonvin, Alexandre/0000-0001-7369-1322; Gaudet, Rachelle/0000-0002-9177-054X; Borek, Dominika/0000-0002-4321-6253; Pereira, Pedro/0000-0003-0969-5438; Corbett, Kevin/0000-0001-5854-2388; Modis, Yorgo/0000-0002-6084-0429; Fraser, James/0000-0002-5080-2859; Pai, Emil/0000-0002-1162-7242; Kvansakul, Marc/0000-0003-2639-2498 FU Leona M. and Harry B. Helmsley Charitable Trust [2016PG-BRI002]; NSF [1448069]; NIH [P41 GM103403, 1S10RR028832, 1U54EB020406-01]; DOE [DE-AC02-06CH11357]; NIST [60NANB15D077] FX Development of the Structural Biology Data Grid is funded by The Leona M. and Harry B. Helmsley Charitable Trust 2016PG-BRI002 to PS and MC. Development of citation workflows is supported NSF 1448069 (to PS). DAA is being developed as a pilot project of the National Data Service, with additional funds to support storage and technology development, including NIH P41 GM103403 (NE-CAT) and 1S10RR028832 (HMS) and DOE DE-AC02-06CH11357; NIH 1U54EB020406-01, Big Data for Discovery Science Center; and NIST 60NANB15D077 (Globus Project). AB acknowledges Ariel Chaparro for assistance with the DAA setup (Inst Pasteur Montevideo). Collections of pilot data sets were supported by various grants (see Supplementary Table 1). NR 52 TC 12 Z9 12 U1 3 U2 14 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD MAR PY 2016 VL 7 AR 10882 DI 10.1038/ncomms10882 PG 12 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DF9YS UT WOS:000371719200001 PM 26947396 ER PT J AU Plumb, KW Hwang, K Qiu, Y Harriger, LW Granroth, GE Kolesnikov, AI Shu, GJ Chou, FC Ruegg, C Kim, YB Kim, YJ AF Plumb, K. W. Hwang, Kyusung Qiu, Y. Harriger, Leland W. Granroth, G. E. Kolesnikov, Alexander I. Shu, G. J. Chou, F. C. Rueegg, Ch. Kim, Yong Baek Kim, Young-June TI Quasiparticle-continuum level repulsion in a quantum magnet SO NATURE PHYSICS LA English DT Article ID ANISOTROPIC SUPEREXCHANGE INTERACTION; WEAK FERROMAGNETISM; SPIN LIQUID; SYSTEMS AB When the energy eigenvalues of two coupled quantum states approach each other in a certain parameter space, their energy levels repel each other and level crossing is avoided(1). Such level repulsion, or avoided level crossing, is commonly used to describe the dispersion relation of quasiparticles in solids(2). However, little is known about the level repulsion when more than two quasiparticles are present; for example, in a strongly interacting quantum system where a quasiparticle can spontaneously decay into a many-particle continuum(3-5). Here we show that even in this case level repulsion exists between a long-lived quasiparticle state and a continuum. In our fine-resolution neutron spectroscopy study of magnetic quasiparticles in the frustrated quantum magnet BiCu2PO6, we observe a renormalization of the quasiparticle dispersion relation due to the presence of the continuum of multi-quasiparticle states. C1 [Plumb, K. W.; Hwang, Kyusung; Kim, Yong Baek; Kim, Young-June] Univ Toronto, Dept Phys, 60 St George St, Toronto, ON M5S 1A7, Canada. [Plumb, K. W.; Hwang, Kyusung; Kim, Yong Baek; Kim, Young-June] Univ Toronto, Ctr Quantum Mat, 100 Coll St, Toronto, ON M5S 1A7, Canada. [Qiu, Y.; Harriger, Leland W.] NIST, NIST Ctr Neutron Res, Gaithersburg, MD 20899 USA. [Qiu, Y.] Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA. [Granroth, G. E.] Oak Ridge Natl Lab, Neutron Data Anal & Visualizat Div, Oak Ridge, TN 37831 USA. [Kolesnikov, Alexander I.] Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. [Shu, G. J.; Chou, F. C.] Natl Taiwan Univ, Ctr Condensed Matter Sci, Taipei 10617, Taiwan. [Rueegg, Ch.] Paul Scherrer Inst, Lab Neutron Scattering & Imaging, CH-5232 Villigen, Switzerland. [Rueegg, Ch.] Univ Geneva, Dept Quantum Matter Phys, CH-1211 Geneva 23, Switzerland. [Kim, Yong Baek] Canadian Inst Adv Res, Quantum Mat Program, Toronto, ON MSG 1Z8, Canada. RP Kim, YJ (reprint author), Univ Toronto, Dept Phys, 60 St George St, Toronto, ON M5S 1A7, Canada.; Kim, YJ (reprint author), Univ Toronto, Ctr Quantum Mat, 100 Coll St, Toronto, ON M5S 1A7, Canada. EM yjkim@physics.utoronto.ca RI Kim, Young-June /G-7196-2011; Granroth, Garrett/G-3576-2012 OI Kim, Young-June /0000-0002-1172-8895; Granroth, Garrett/0000-0002-7583-8778 FU NSERC of Canada; Canada Foundation for innovation; Canada Research Chairs Program; Centre for Quantum Materials at the University of Toronto; Division of Scientific User Facilities, Office of Basic Energy Science, US Department of Energy (DOE); National Science Foundation [DMR-0944772] FX We would also like to thank G. Uhrig, O. Tchernyshyov and S. K. Kim for helpful discussions. This research was supported by NSERC of Canada, Canada Foundation for innovation, Canada Research Chairs Program, and Centre for Quantum Materials at the University of Toronto. Work at ORNL was sponsored by the Division of Scientific User Facilities, Office of Basic Energy Science, US Department of Energy (DOE). Work at NIST utilized facilities supported in part by the National Science Foundation under Agreement No. DMR-0944772. NR 30 TC 7 Z9 7 U1 7 U2 19 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1745-2473 EI 1745-2481 J9 NAT PHYS JI Nat. Phys. PD MAR PY 2016 VL 12 IS 3 BP 224 EP + DI 10.1038/NPHYS3566 PG 7 WC Physics, Multidisciplinary SC Physics GA DF6YT UT WOS:000371505200013 ER PT J AU Chen, CY Deshpande, VV Koshino, M Lee, S Gondarenko, A MacDonald, AH Kim, P Hone, J AF Chen, Changyao Deshpande, Vikram V. Koshino, Mikito Lee, Sunwoo Gondarenko, Alexander MacDonald, Allan H. Kim, Philip Hone, James TI Modulation of mechanical resonance by chemical potential oscillation in graphene SO NATURE PHYSICS LA English DT Article ID 2-DIMENSIONAL ELECTRON-GAS; QUANTUM CAPACITANCE; SUSPENDED GRAPHENE; DIRAC FERMIONS; STATES; RESONATORS; SUPERLATTICES; DENSITY AB The classical picture of the force on a capacitor assumes a large density of electronic states, such that the electrochemical potential of charges added to the capacitor is given by the external electrostatic potential and the capacitance is determined purely by geometry(1). Here we consider capacitively driven motion of a nano-mechanical resonator with a low density of states, in which these assumptions can break down(2-5). We find three leading-order corrections to the classical picture: the first of which is a modulation in the static force due to variation in the internal chemical potential; the second and third are changes in the static force and dynamic spring constant due to the rate of change of chemical potential, expressed as the quantum (density of states) capacitance(6,7). As a demonstration, we study capacitively driven graphene mechanical resonators, where the chemical potential is modulated independently of the gate voltage using an applied magnetic field to manipulate the energy of electrons residing in discrete Landau levels(8-10). In these devices, we observe large periodic frequency shifts consistent with the three corrections to the classical picture. In devices with extremely low strain and disorder, the first correction term dominates and the resonant frequency closely follows the chemical potential. The theoretical model fits the data with only one adjustable parameter representing disorder-broadening of the Landau levels. The underlying electromechanical coupling mechanism is not limited by the particular choice of material, geometry, or mechanism for variation in the chemical potential, and can thus be extended to other low-dimensional systems. C1 [Chen, Changyao; Gondarenko, Alexander; Hone, James] Columbia Univ, Dept Mech Engn, New York, NY 10027 USA. [Deshpande, Vikram V.] Univ Utah, Dept Phys & Astron, Salt Lake City, UT 84112 USA. [Koshino, Mikito] Tohoku Univ, Dept Phys, Sendai, Miyagi 9808578, Japan. [Lee, Sunwoo] Columbia Univ, Dept Elect Engn, New York, NY 10027 USA. [MacDonald, Allan H.] Univ Texas Austin, Dept Phys, Austin, TX 78712 USA. [Kim, Philip] Harvard Univ, Dept Phys, Cambridge, MA 02138 USA. [Chen, Changyao] Argonne Natl Lab, Ctr Nanoscale Mat, Lemont, IL 60439 USA. RP Hone, J (reprint author), Columbia Univ, Dept Mech Engn, New York, NY 10027 USA. EM jh2228@columbia.edu FU Air Force Office of Scientific Research Grant [MURIFA955009-1-0705]; DOE Division of Materials Sciences and Engineering [DE-FG03-02ER45958]; Welch Foundation [TBF1473]; DOE [DE-FG02-05ER46215] FX The authors thank N. Cooper, I. Aleiner, B. Skinner and G. Steele for helpful discussions; D. Heinz and A. Young for help in building the measurement set-up; N. Clay for fabrication support; K.-C. Fong, T. Heinz, A. Young and A. van der Zande for helpful comments. P.K. and J.H. acknowledge Air Force Office of Scientific Research Grant No. MURIFA955009-1-0705. A.H.M. was supported by the DOE Division of Materials Sciences and Engineering under Grant DE-FG03-02ER45958, and by the Welch Foundation under Grant TBF1473. P.K. acknowledges support from DOE (DE-FG02-05ER46215) for performing experiments and data analysis. NR 35 TC 3 Z9 3 U1 3 U2 25 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1745-2473 EI 1745-2481 J9 NAT PHYS JI Nat. Phys. PD MAR PY 2016 VL 12 IS 3 BP 240 EP + DI 10.1038/NPHYS3576 PG 6 WC Physics, Multidisciplinary SC Physics GA DF6YT UT WOS:000371505200016 ER PT J AU Wang, RS Lu, QM Nakamura, R Huang, C Du, AM Guo, F Teh, W Wu, MY Lu, S Wang, S AF Wang, Rongsheng Lu, Quanming Nakamura, Rumi Huang, Can Du, Aimin Guo, Fan Teh, Waileong Wu, Mingyu Lu, San Wang, Shui TI Coalescence of magnetic flux ropes in the ion diffusion region of magnetic reconnection SO NATURE PHYSICS LA English DT Article ID ELECTRON ACCELERATION; MAGNETOPAUSE; PLASMA; ISLANDS AB Magnetic reconnection is an important process in space(1-5) and laboratory(6) plasmas that effectively converts magnetic energy into plasma kinetic energy within a current sheet. Theoretical work(7) suggested that reconnection occurs through the growth and overlap of magnetic flux ropes that deconstruct magnetic surfaces in the current sheet and enable the diffusion of the magnetic field lines between two sides of the sheet. This scenario was also proposed as a primary mechanism for accelerating energetic particles during reconnection(8), but experimental evidence has remained elusive. Here, we identify a total of 19 flux ropes during reconnection in the magnetotail. We found that the majority of the ropes are embedded in the Hall magnetic field region and 63% of them are coalescing. These observations show that the diffusion region is filled with flux ropes and that their interaction is intrinsic to the reconnection dynamics, leading to turbulence. C1 [Wang, Rongsheng; Du, Aimin] Chinese Acad Sci, Inst Geol & Geophys, Key Lab Earth & Planetary Phys, Beijing 100029, Peoples R China. [Wang, Rongsheng; Lu, Quanming; Huang, Can; Wu, Mingyu; Lu, San; Wang, Shui] Univ Sci & Technol China, Dept Geophys & Planetary Sci, CAS Key Lab Geospace Environm, Hefei 230026, Peoples R China. [Nakamura, Rumi] Austrian Acad Sci, Space Res Inst, A-8042 Graz, Austria. [Guo, Fan] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [Teh, Waileong] Univ Kebangsaan Malaysia, Space Sci Ctr ANGKASA, Bangi 43600, Selangor, Malaysia. RP Wang, RS (reprint author), Chinese Acad Sci, Inst Geol & Geophys, Key Lab Earth & Planetary Phys, Beijing 100029, Peoples R China.; Wang, RS; Lu, QM (reprint author), Univ Sci & Technol China, Dept Geophys & Planetary Sci, CAS Key Lab Geospace Environm, Hefei 230026, Peoples R China. EM rswan@uslc.edu.cn; qmlu@ustc.edu.cn RI Nakamura, Rumi/I-7712-2013 OI Nakamura, Rumi/0000-0002-2620-9211 FU National Science Foundation of China (NSFC) [41474126, 41331067, 41174122, 11220101002, 41104092]; National Basic Research Program of China [2014CB845903, 2013CBA01503]; Austrian Science Fund (FWF) [I429-N16] FX R.W. appreciates the valuable suggestions from W. Daughton at Los Almos National Laboratory. All Cluster data other than the PEACE data are available at Cluster Science Archive (http.//www.cosmos.esa.int/web/csa). We thank the FGM, CIS, FEW, PEACE, and RAPID instrument teams. This work is supported by the National Science Foundation of China (NSFC; grants 41474126, 41331067, 41174122, 11220101002 and 41104092) and by the National Basic Research Program of China (2014CB845903 and 2013CBA01503). This work at Austria is supported by the Austrian Science Fund (FWF) I429-N16. NR 29 TC 8 Z9 8 U1 5 U2 22 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1745-2473 EI 1745-2481 J9 NAT PHYS JI Nat. Phys. PD MAR PY 2016 VL 12 IS 3 BP 263 EP 267 DI 10.1038/NPHYS3578 PG 5 WC Physics, Multidisciplinary SC Physics GA DF6YT UT WOS:000371505200021 ER PT J AU Tiegs, SD Berven, KA Carmack, DJ Capps, KA AF Tiegs, Scott D. Berven, Keith A. Carmack, Douglas J. Capps, Krista A. TI Stoichiometric implications of a biphasic life cycle SO OECOLOGIA LA English DT Article DE Nutrient excretion; Nutrient mineralization; Ecological stoichiometry; Ontogeny; Rana sylvatica; Nitrogen; Phosphorus; Amphibian; Development ID ECOLOGICAL STOICHIOMETRY; AMPHIBIAN DECLINES; FOOD-WEB; RECIPROCAL SUBSIDIES; ECOSYSTEM PROCESSES; TROPICAL STREAM; TROPHIC BASIS; ENERGY-FLOW; FRESH-WATER; GROWTH AB Animals mediate flows of elements and energy in ecosystems through processes such as nutrient sequestration in body tissues, and mineralization through excretion. For taxa with biphasic life cycles, the dramatic shifts in anatomy and physiology that occur during ontogeny are expected to be accompanied by changes in body and excreta stoichiometry, but remain little-explored, especially in vertebrates. Here we tested stoichiometric hypotheses related to the bodies and excreta of the wood frog (Lithobates sylvaticus) across life stages and during larval development. Per-capita rates of nitrogen (N) and phosphorus (P) excretion varied widely during larval ontogeny, followed unimodal patterns, and peaked midway through development (Taylor-Kollros stages XV and XII, respectively). Larval mass did not increase steadily during development but peaked at stage XVII and declined until the termination of the experiment at stage XXII. Mass-specific N and P excretion rates of the larvae decreased exponentially during development. When coupled with population-biomass estimates, population-level excretion rates were greatest at stages VIII-X. Percent carbon (C), N, and C:N of body tissue showed weak trends across major life stages; body P and C:P, however, increased sixfold during development from egg to adult. Our results demonstrate that intraspecific ontogenic changes in nutrient contents of excretion and body tissues can be significant, and that N and P are not always excreted proportionally throughout life cycles. These results highlight the dynamic roles that species play in ecosystems, and how the morphological and physiological changes that accompany ontogeny can influence ecosystem-level processes. C1 [Tiegs, Scott D.; Berven, Keith A.; Carmack, Douglas J.] Oakland Univ, Dept Biol Sci, Rochester, MI 48309 USA. [Capps, Krista A.] Univ Georgia, Odum Sch Ecol, Athens, GA 30602 USA. [Capps, Krista A.] Savannah River Ecol Lab, Aiken, SC 29802 USA. RP Tiegs, SD (reprint author), Oakland Univ, Dept Biol Sci, Rochester, MI 48309 USA. EM tiegs@oakland.edu; berven@oakland.edu; djcarmack@oakland.edu; kcapps@uga.edu FU Oakland University (OU) Faculty Research Fellowship; OU Provost Award FX This research was supported by an Oakland University (OU) Faculty Research Fellowship Award given to S.T. and an OU Provost Award given to D.C. The Department of Entomology at the Pontificia Universidad Catolica del Ecuador and the Ecuadorian Secretariat for Higher Education, Science, Technology and Innovation supported S.T. during manuscript revisions. We thank Ben Chartwell at Lake Superior State University for performing chemical analyses of larval excreta and body composition, and Dave Costello for reviewing an earlier draft of this manuscript. We also thank the University of Michigan School of Natural Resources and the Environment for access to field sites. All applicable institutional and/or national guidelines for the care and use of animals were followed. The authors declare that they have no conflict of interest. NR 58 TC 4 Z9 4 U1 5 U2 18 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0029-8549 EI 1432-1939 J9 OECOLOGIA JI Oecologia PD MAR PY 2016 VL 180 IS 3 BP 853 EP 863 DI 10.1007/s00442-015-3504-2 PG 11 WC Ecology SC Environmental Sciences & Ecology GA DF8VB UT WOS:000371637000020 PM 26589522 ER PT J AU Aaltonen, T Amerio, S Amidei, D Anastassov, A Annovi, A Antos, J Apollinari, G Appel, JA Arisawa, T Artikov, A Asaadi, J Ashmanskas, W Auerbach, B Aurisano, A Azfar, F Badgett, W Bae, T Barbaro-Galtieri, A Barnes, VE Barnett, BA Barria, P Bartos, P Bauce, M Bedeschi, F Behari, S Bellettini, G Bellinger, J Benjamin, D Beretvas, A Bhatti, A Bland, KR Blumenfeld, B Bocci, A Bodek, A Bortoletto, D Boudreau, J Boveia, A Brigliadori, L Bromberg, C Brucken, E Budagov, J Budd, HS Burkett, K Busetto, G Bussey, P Butti, P Buzatu, A Calamba, A Camarda, S Campanelli, M Canelli, F Carls, B Carlsmith, D Carosi, R Carrillo, S Casal, B Casarsa, M Castro, A Catastini, P Cauz, D Cavaliere, V Cerri, A Cerrito, L Chen, YC Chertok, M Chiarelli, G Chlachidze, G Cho, K Chokheli, D Clark, A Clarke, C Convery, ME Conway, J Corbo, M Cordelli, M Cox, CA Cox, DJ Cremonesi, M Cruz, D Cuevas, J Culbertson, R d'Ascenzo, N Datta, M de Barbaro, P Demortier, L Deninno, M D'Errico, M Devoto, F Di Canto, A Di Ruzza, B Dittmann, JR Donati, S D'Onofrio, M Dorigo, M Driutti, A Ebina, K Edgar, R Erbacher, R Errede, S Esham, B Farrington, S Ramos, JPF Field, R Flanagan, G Forrest, R Franklin, M Freeman, JC Frisch, H Funakoshi, Y Galloni, C Garfinkel, AF Garosi, P Gerberich, H Gerchtein, E Giagu, S Giakoumopoulou, V Gibson, K Ginsburg, CM Giokaris, N Giromini, P Glagolev, V Glenzinski, D Gold, M Goldin, D Golossanov, A Gomez, G Gomez-Ceballos, G Goncharov, M Lopez, OG Gorelov, I Goshaw, AT Goulianos, K Gramellini, E Grosso-Pilcher, C da Costa, JG Hahn, SR Han, JY Happacher, F Hara, K Hare, M Harr, RF Harrington-Taber, T Hartz, M Hatakeyama, K Hays, C Heinrich, J Herndon, M Hocker, A Hong, Z Hopkins, W Hou, S Hughes, RE Husemann, U Hussein, M Huston, J Introzzi, G Iori, M Ivanov, A James, E Jang, D Jayatilaka, B Jeon, EJ Jindariani, S Jones, M Joo, KK Jun, SY Junk, TR Kambeitz, M Kamon, T Karchin, PE Kasmi, A Kato, Y Ketchum, W Keung, J Kilminster, B Kim, DH Kim, HS Kim, JE Kim, MJ Kim, SH Kim, SB Kim, YJ Kim, YK Kimura, N Kirby, M Knoepfel, K Kondo, K Kong, DJ Konigsberg, J Kotwal, AV Kreps, M Kroll, J Kruse, M Kuhr, T Kurata, M Laasanen, AT Lammel, S Lancaster, M Lannon, K Latino, G Lee, HS Lee, JS Leo, S Leone, S Lewis, JD Limosani, A Lipeles, E Lister, A Liu, Q Liu, T Lockwitz, S Loginov, A Lucchesi, D Luca, A Lueck, J Lujan, P Lukens, P Lungu, G Lys, J Lysak, R Madrak, R Maestro, P Malik, S Manca, G Manousakis-Katsikakis, A Marchese, L Margaroli, F Marino, P Matera, K Mattson, ME Mazzacane, A Mazzanti, P McNulty, R Mehta, A Mehtala, P Mesropian, C Miao, T Mietlicki, D Mitra, A Miyake, H Moed, S Moggi, N Moon, CS Moore, R Morello, MJ Mukherjee, A Muller, T Murat, P Mussini, M Nachtman, J Nagai, Y Naganoma, J Nakano, I Napier, A Nett, J Nigmanov, T Nodulman, L Noh, SY Norniella, O Oakes, L Oh, SH Oh, YD Okusawa, T Orava, R Ortolan, L Pagliarone, C Palencia, E Palni, P Papadimitriou, V Parker, W Pauletta, G Paulini, M Paus, C Phillips, TJ Piacentino, G Pianori, E Pilot, J Pitts, K Plager, C Pondrom, L Poprocki, S Potamianos, K Pranko, A Prokoshin, F Ptohos, F Punzi, G Fernandez, IR Renton, P Rescigno, M Rimondi, F Ristori, L Robson, A Rodriguez, T Rolli, S Ronzani, M Roser, R Rosner, JL Ruffini, F Ruiz, A Russ, J Rusu, V Sakumoto, WK Sakurai, Y Santi, L Sato, K Saveliev, V Savoy-Navarro, A Schlabach, P Schmidt, EE Schwarz, T Scodellaro, L Scuri, F Seidel, S Seiya, Y Semenov, A Sforza, F Shalhout, SZ Shears, T Shepard, PF Shimojima, M Shochet, M Shreyber-Tecker, I Simonenko, A Sliwa, K Smith, JR Snider, FD Song, H Sorin, V St Denis, R Stancari, M Stentz, D Strologas, J Sudo, Y Sukhanov, A Suslov, I Takemasa, K Takeuchi, Y Tang, J Tecchio, M Teng, PK Thom, J Thomson, E Thukral, V Toback, D Tokar, S Tollefson, K Tomura, T Tonelli, D Torre, S Torretta, D Totaro, P Trovato, M Ukegawa, F Uozumi, S Vazquez, F Velev, G Vellidis, C Vernieri, C Vidal, M Vilar, R Vizan, J Vogel, M Volpi, G Wagner, P Wallny, R Wang, SM Waters, D Wester, WC Whiteson, D Wicklund, AB Wilbur, S Williams, HH Wilson, JS Wilson, P Winer, BL Wittich, P Wolbers, S Wolfe, H Wright, T Wu, X Wu, Z Yamamoto, K Yamato, D Yang, T Yang, UK Yang, YC Yao, WM Yeh, GP Yi, K Yoh, J Yorita, K Yoshida, T Yu, GB Yu, I Zanetti, AM Zeng, Y Zhou, C Zucchelli, S AF Aaltonen, T. Amerio, S. Amidei, D. Anastassov, A. Annovi, A. Antos, J. Apollinari, G. Appel, J. A. Arisawa, T. Artikov, A. Asaadi, J. Ashmanskas, W. Auerbach, B. Aurisano, A. Azfar, F. Badgett, W. Bae, T. Barbaro-Galtieri, A. Barnes, V. E. Barnett, B. A. Barria, P. Bartos, P. Bauce, M. Bedeschi, F. Behari, S. Bellettini, G. Bellinger, J. Benjamin, D. Beretvas, A. Bhatti, A. Bland, K. R. Blumenfeld, B. Bocci, A. Bodek, A. Bortoletto, D. Boudreau, J. Boveia, A. Brigliadori, L. Bromberg, C. Brucken, E. Budagov, J. Budd, H. S. Burkett, K. Busetto, G. Bussey, P. Butti, P. Buzatu, A. Calamba, A. Camarda, S. Campanelli, M. Canelli, F. Carls, B. Carlsmith, D. Carosi, R. Carrillo, S. Casal, B. Casarsa, M. Castro, A. Catastini, P. Cauz, D. Cavaliere, V. Cerri, A. Cerrito, L. Chen, Y. C. Chertok, M. Chiarelli, G. Chlachidze, G. Cho, K. Chokheli, D. Clark, A. Clarke, C. Convery, M. E. Conway, J. Corbo, M. Cordelli, M. Cox, C. A. Cox, D. J. Cremonesi, M. Cruz, D. Cuevas, J. Culbertson, R. d'Ascenzo, N. 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CA CDF Collaboration TI Measurement of the B-c(+/-) production cross section in p(p)over-tilde collisions at root s=1.96 TeV SO PHYSICAL REVIEW D LA English DT Article ID ONLINE TRACK PROCESSOR; OF-FLIGHT DETECTOR; B-C MESON; RUN-II; CDF EXPERIMENT; FRAGMENTATION; MODEL; UPGRADE; TRIGGER; DECAYS AB We describe a measurement of the ratio of the cross sections times branching fractions of the B-c(+) meson in the decay mode B-c(+) -> J/psi mu(+)nu to the B+ meson in the decay mode B+ -> J/psi K+ in proton-antiproton collisions at center-of-mass energy root s = 1.96 TeV. The measurement is based on the complete CDF Run II data set, which comes from an integrated luminosity of 8.7 fb(-1). The ratio of the production cross sections times branching fractions for B-c(+) and B+ mesons with momentum transverse to the beam greater than 6 GeV/c and rapidity magnitude smaller than 0.6 is 0.211 +/- 0.012(stat)(-0.020)(+0.021)(syst). 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[Barria, P.; Garosi, P.; Latino, G.; Maestro, P.; Ruffini, F.] Univ Siena, I-27100 Pavia, Italy. [Marino, P.; Morello, M. J.; Trovato, M.; Vernieri, C.] Scuola Normale Super Pisa, I-56127 Pisa, Italy. [Introzzi, G.] Ist Nazl Fis Nucl, I-27100 Pavia, Italy. [Introzzi, G.] Univ Pavia, Via Palestro 3, I-27100 Pavia, Italy. [Boudreau, J.; Gibson, K.; Hartz, M.; Nigmanov, T.; Shepard, P. F.; Song, H.] Univ Pittsburgh, Pittsburgh, PA 15260 USA. [Barnes, V. E.; Bortoletto, D.; Garfinkel, A. F.; Jones, M.; Laasanen, A. T.; Liu, Q.; Vidal, M.] Purdue Univ, W Lafayette, IN 47907 USA. [Bodek, A.; Budd, H. S.; de Barbaro, P.; Han, J. Y.; Sakumoto, W. K.] Univ Rochester, 601 Elmwood Ave, Rochester, NY 14627 USA. [Bhatti, A.; Demortier, L.; Goulianos, K.; Lungu, G.; Malik, S.; Mesropian, C.] Rockefeller Univ, New York, NY 10065 USA. [Giagu, S.; Iori, M.; Margaroli, F.; Rescigno, M.] Ist Nazl Fis Nucl, Sez Roma 1, Rome, Italy. [Iori, M.] Univ Roma La Sapienza, Piazzale Aldo Moro 5, I-00185 Rome, Italy. [Asaadi, J.; Aurisano, A.; Cruz, D.; Goldin, D.; Hong, Z.; Kamon, T.; Nett, J.; Thukral, V.; Toback, D.] Texas A&M Univ, Mitchell Inst Fundamental Phys & Astron, College Stn, TX 77843 USA. [Casarsa, M.; Cauz, D.; Dorigo, M.; Driutti, A.; Pagliarone, C.; Pauletta, G.; Santi, L.; Zanetti, A. M.] Ist Nazl Fis Nucl Trieste, I-33100 Udine, Italy. [Cauz, D.; Driutti, A.; Pauletta, G.; Santi, L.] Grp Collegato Udine, I-33100 Udine, Italy. [Cauz, D.; Driutti, A.; Pauletta, G.; Santi, L.] Univ Udine, I-33100 Udine, Italy. Univ Trieste, I-34127 Trieste, Italy. [Hara, K.; Kim, S. H.; Kurata, M.; Miyake, H.; Nagai, Y.; Sato, K.; Shimojima, M.; Sudo, Y.; Takemasa, K.; Takeuchi, Y.; Tomura, T.; Ukegawa, F.] Univ Tsukuba, Tsukuba, Ibaraki 305, Japan. [Hare, M.; Napier, A.; Rolli, S.; Sliwa, K.] Tufts Univ, Medford, MA 02155 USA. [Arisawa, T.; Ebina, K.; Funakoshi, Y.; Kimura, N.; Kondo, K.; Naganoma, J.; Sakurai, Y.; Yorita, K.] Waseda Univ, Tokyo 169, Japan. [Clarke, C.; Harr, R. F.; Karchin, P. E.; Mattson, M. E.] Wayne State Univ, Detroit, MI 48201 USA. [Bellinger, J.; Carlsmith, D.; Herndon, M.; Parker, W.; Pondrom, L.] Univ Wisconsin, Madison, WI 53706 USA. [Husemann, U.; Lockwitz, S.; Loginov, A.] Yale Univ, New Haven, CT 06520 USA. RP Aaltonen, T (reprint author), Univ Helsinki, Dept Phys, Div High Energy Phys, FIN-00014 Helsinki, Finland. RI Gorelov, Igor/J-9010-2015; Prokoshin, Fedor/E-2795-2012; Canelli, Florencia/O-9693-2016; Ruiz, Alberto/E-4473-2011; Paulini, Manfred/N-7794-2014 OI Gorelov, Igor/0000-0001-5570-0133; Prokoshin, Fedor/0000-0001-6389-5399; Canelli, Florencia/0000-0001-6361-2117; Ruiz, Alberto/0000-0002-3639-0368; Paulini, Manfred/0000-0002-6714-5787 FU U.S. Department of Energy; Italian Istituto Nazionale di Fisica Nucleare; Ministry of Education, Culture, Sports, Science and Technology of Japan; Natural Sciences and Engineering Research Council of Canada; National Science Council of the Republic of China; Swiss National Science Foundation; A. P. Sloan Foundation; Bundesministerium fur Bildung und Forschung, Germany; Korean World Class University Program; National Research Foundation of Korea; Science and Technology Facilities Council; Royal Society, United Kingdom; Russian Foundation for Basic Research; Ministerio de Ciencia e Innovacion; Slovak RD Agency; Academy of Finland; Australian Research Council (ARC); EU community Marie Curie Fellowship [302103]; Programa Consolider-Ingenio, Spain; National Science Foundation FX We thank the Fermilab staff and the technical staffs of the participating institutions for their vital contributions. This work was supported by the U.S. Department of Energy and National Science Foundation; the Italian Istituto Nazionale di Fisica Nucleare; the Ministry of Education, Culture, Sports, Science and Technology of Japan; the Natural Sciences and Engineering Research Council of Canada; the National Science Council of the Republic of China; the Swiss National Science Foundation; the A. P. Sloan Foundation; the Bundesministerium fur Bildung und Forschung, Germany; the Korean World Class University Program, the National Research Foundation of Korea; the Science and Technology Facilities Council and the Royal Society, United Kingdom; the Russian Foundation for Basic Research; the Ministerio de Ciencia e Innovacion, and Programa Consolider-Ingenio 2010, Spain; the Slovak R&D Agency; the Academy of Finland; the Australian Research Council (ARC); and the EU community Marie Curie Fellowship Contract No. 302103. NR 49 TC 0 Z9 0 U1 5 U2 10 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD MAR 1 PY 2016 VL 93 IS 5 AR 052001 DI 10.1103/PhysRevD.93.052001 PG 27 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA DF5SB UT WOS:000371411400001 ER PT J AU Kalmykov, SY Davoine, X Ghebregziabher, I Lehe, R Lifschitz, AF Shadwick, BA AF Kalmykov, S. Y. Davoine, X. Ghebregziabher, I. Lehe, R. Lifschitz, A. F. Shadwick, B. A. TI Controlled generation of comb-like electron beams in plasma channels for polychromatic inverse Thomson gamma-ray sources SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article; Proceedings Paper CT 2015 International Laser Plasma Accelerators Workshop CY MAY 10-15, 2015 CL Guadeloupe, FRANCE DE laser plasma acceleration; plasma channel; inverse Thomson scattering; comb-like electron beams; negatively chirped pulse; blowout regime ID INTENSE LASER-PULSES; COMPTON-SCATTERING; TENUOUS PLASMAS; ACCELERATION; LIGHT; WAKE AB Propagating a relativistically intense, negatively chirped laser pulse (the bandwidth > 150 nm) in a plasma channel makes it possible to generate background-free, comb-like electron beams-sequences of synchronized bunches with a low phase-space volume and controlled energy spacing. The tail of the pulse, confined in the accelerator cavity (an electron density 'bubble'), experiences periodic focusing, while the head, which is the most intense portion of the pulse, steadily self-guides. Oscillations of the cavity size cause periodic injection of electrons from the ambient plasma, creating an electron energy comb with the number of components, their mean energy, and energy spacing dependent on the channel radius and pulse length. These customizable electron beams enable the design of a tunable, all-optical source of pulsed, polychromatic gamma-rays using the mechanism of inverse Thomson scattering, with up to similar to 10(-5) conversion efficiency from the drive pulse in the electron accelerator to the gamma-ray beam. Such a source may radiate similar to 10(7) quasi-monochromatic photons per shot into a microsteradian-scale cone. The photon energy is distributed among several distinct bands, each having sub-30% energy spread, with a highest energy of 12.5 MeV. C1 [Kalmykov, S. Y.; Shadwick, B. A.] Univ Nebraska, Dept Phys & Astron, Lincoln, NE 68588 USA. [Davoine, X.] CEA, DAM, DIF, F-91297 Arpajon, France. [Ghebregziabher, I.] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16802 USA. [Lehe, R.; Lifschitz, A. F.] ENSTA CNRS Ecole Polytech, UMR 7639, Lab Opt Appl, F-91761 Palaiseau, France. [Lehe, R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Kalmykov, SY (reprint author), Univ Nebraska, Dept Phys & Astron, Lincoln, NE 68588 USA. EM skalmykov2@unl.edu RI Kalmykov, Serge/A-1991-2014 OI Kalmykov, Serge/0000-0002-0946-857X FU US DOE [DE-SC0008382]; NSF [PHY-1104683]; TGCC/Curie [2014112576]; CALDER-Circ development FX The work of SYK and BAS was supported in part by the US DOE Grant DE-SC0008382 and NSF Grant PHY-1104683. ITS simulations were completed utilizing the Holland Computing Center of the University of Nebraska. XD acknowledges PRACE for awarding access to TGCC/Curie under the Grant 2014112576. We are also grateful to Victor Malka for his support of CALDER-Circ development. NR 57 TC 0 Z9 0 U1 2 U2 7 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD MAR PY 2016 VL 58 IS 3 SI SI AR 034006 DI 10.1088/0741-3335/58/3/034006 PG 10 WC Physics, Fluids & Plasmas SC Physics GA DF7XQ UT WOS:000371571600007 ER PT J AU Lemos, N Martins, JL Tsung, FS Shaw, JL Marsh, KA Albert, F Pollock, BB Joshi, C AF Lemos, N. Martins, J. L. Tsung, F. S. Shaw, J. L. Marsh, K. A. Albert, F. Pollock, B. B. Joshi, C. TI Self-modulated laser wakefield accelerators as x-ray sources SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article; Proceedings Paper CT 2015 International Laser Plasma Accelerators Workshop CY MAY 10-15, 2015 CL Guadeloupe, FRANCE DE betatron radiation; laser wakefield acceleration; direct laser acceleration; particle-in-cell codes; laser-plasma interaction; self-modulation instability; Raman forward scattering ID HIGH-INTENSITY LASERS; ELECTRON ACCELERATION; UNDERDENSE PLASMAS; THOMSON SCATTERING; PULSES; RAMAN; PROPAGATION; WAVES AB The development of a directional, small-divergence, and short-duration picosecond x-ray probe beam with an energy greater than 50 keV is desirable for high energy density science experiments. We therefore explore through particle-in-cell (PIC) computer simulations the possibility of using x-rays radiated by betatron-like motion of electrons from a self-modulated laser wakefield accelerator as a possible candidate to meet this need. Two OSIRIS 2D PIC simulations with mobile ions are presented, one with a normalized vector potential a(0) = 1.5 and the other with an a(0) = 3. We find that in both cases direct laser acceleration (DLA) is an important additional acceleration mechanism in addition to the longitudinal electric field of the plasma wave. Together these mechanisms produce electrons with a continuous energy spectrum with a maximum energy of 300 MeV for a0 = 3 case and 180 MeV in the a(0) = 1.5 case. Forward-directed x-ray radiation with a photon energy up to 100 keV was calculated for the a(0) = 3 case and up to 12 keV for the a(0) = 1.5 case. The x-ray spectrum can be fitted with a sum of two synchrotron spectra with critical photon energies of 13 and 45 keV for the a(0) of 3 and critical photon energies of 0.3 and 1.4 keV for a(0) of 1.5 in the plane of polarization of the laser. The full width at half maximum divergence angle of the x-rays was 62 x 1.9 mrad for a(0) = 3 and 77 x 3.8 mrad for a(0) = 1.5. C1 [Lemos, N.; Shaw, J. L.; Marsh, K. A.; Joshi, C.] Univ Calif Los Angeles, Dept Elect Engn, 405 Hilgard Ave, Los Angeles, CA 90095 USA. [Tsung, F. S.] Univ Calif Los Angeles, Dept Phys & Astron, 405 Hilgard Ave, Los Angeles, CA 90095 USA. [Martins, J. L.] Univ Lisboa UT, Inst Super Tecn, GoLP Inst Plasmas & Fusao Nucl, P-1049001 Lisbon, Portugal. [Albert, F.; Pollock, B. B.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. RP Lemos, N (reprint author), Univ Calif Los Angeles, Dept Elect Engn, 405 Hilgard Ave, Los Angeles, CA 90095 USA. EM nuno.lemos@ucla.edu RI Albert, Felicie/G-2645-2013 FU DOE [DE-SC0010064]; NNSA grant [DE-NA0002950]; European Research Council (ERC-AdG Grant) [267841] FX Work supported by DOE grant DE-SC0010064 and NNSA grant DE-NA0002950. Simulation work done on the Hoffman2 Cluster at UCLA and on NERSC. The work of J L Martins was financially supported by the European Research Council (ERC-2010-AdG Grant 267841). The authors also wish to acknowledge the computing facilities where the post-processing were done: the SuperMUC supercomputer (through PRACE) at the Leibniz Supercomputing Centre in Germany and the cluster ACCELERATES in Instituto superior Tecnico in Lisbon, Portugal. NR 45 TC 4 Z9 4 U1 9 U2 28 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD MAR PY 2016 VL 58 IS 3 SI SI AR 034018 DI 10.1088/0741-3335/58/3/034018 PG 11 WC Physics, Fluids & Plasmas SC Physics GA DF7XQ UT WOS:000371571600019 ER PT J AU Nakamura, K Mittelberger, DE Gonsalves, AJ Daniels, J Mao, HS Stulle, F Bergoz, J Leemans, WP AF Nakamura, K. Mittelberger, D. E. Gonsalves, A. J. Daniels, J. Mao, H-S Stulle, F. Bergoz, J. Leemans, W. P. TI Pico-coulomb charge measured at BELLA to percent-level precision using a Turbo-ICT SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article; Proceedings Paper CT 2015 International Laser Plasma Accelerators Workshop CY MAY 10-15, 2015 CL Guadeloupe, FRANCE DE laser plasma accelerator; charge diagnostics; Lanex; Turbo-ICT; ICT ID ACCELERATOR AB Precise diagnostics of picocoulomb level particle bunches produced by laser plasma accelerators (LPAs) can be a significant challenge. Without proper care, the small signals associated with such bunches can be dominated by a background generated by laser, target, laser-plasma interaction and particle induced radiation. In this paper, we report on first charge measurements using the newly developed Turbo-ICT for LPAs. We outline the Turbo-ICT working principle, which allows precise sub-picocoulomb measurements even in the presence of significant background signals. A comparison of the Turbo-ICT, a conventional integrating current transformer (ICT) and a scintillating screen (Lanex) was carried out at the Berkeley Lab Laser Accelerator. Results show that the Turbo-ICT can measure sub-picocoulomb charge accurately and has significantly improved noise immunity compared to the ICT. C1 [Nakamura, K.; Mittelberger, D. E.; Gonsalves, A. J.; Daniels, J.; Mao, H-S; Leemans, W. P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Stulle, F.; Bergoz, J.] Bergoz Instrumentat, F-01630 St Genis Pouilly, France. RP Nakamura, K (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.; Stulle, F (reprint author), Bergoz Instrumentat, F-01630 St Genis Pouilly, France. EM KNakamura@lbl.gov; stulle@bergoz.com FU Office of Science, Office of HEP, US DOE [DE-AC02-05CH11231]; National Science Foundation FX This work was performed as part of a collaboration between the BELLA Center, Lawrence Berkeley Laboratory and Bergoz Instrumentation. The work by the BELLA Center scientists and staff was supported by Office of Science, Office of HEP, US DOE under Contract DE-AC02-05CH11231 and the National Science Foundation. The authors gratefully acknowledge the contributions from Csaba Toth and technical support from Art Magana, Joe Riley, Aalhad Deshmukh, Dave Evans, Mark Kirkpatrick, Greg Mannino, Ken Sihler, Tyler Sipla, Don Syversrud and Nathan Ybarrolaza. NR 15 TC 0 Z9 0 U1 1 U2 6 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD MAR PY 2016 VL 58 IS 3 SI SI AR 034010 DI 10.1088/0741-3335/58/3/034010 PG 7 WC Physics, Fluids & Plasmas SC Physics GA DF7XQ UT WOS:000371571600011 ER PT J AU Pogorelsky, IV Babzien, M Ben-Zvi, I Polyanskiy, MN Skaritka, J Tresca, O Dover, NP Najmudin, Z Lu, W Cook, N Ting, A Chen, YH AF Pogorelsky, I. V. Babzien, M. Ben-Zvi, I. Polyanskiy, M. N. Skaritka, J. Tresca, O. Dover, N. P. Najmudin, Z. Lu, W. Cook, N. Ting, A. Chen, Y-H TI Extending laser plasma accelerators into the mid-IR spectral domain with a next-generation ultra-fast CO2 laser SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article; Proceedings Paper CT 2015 International Laser Plasma Accelerators Workshop CY MAY 10-15, 2015 CL Guadeloupe, FRANCE DE CO2 laser; plasma wakefield; ion beams; laser acceleration ID ENERGY PROTON-BEAMS; PULSE AMPLIFICATION; SOLIDS AB Expanding the scope of relativistic plasma research to wavelengths longer than the lambda/approximate to 0.8-1.1 mu m range covered by conventional mode-locked solid-state lasers would offer attractive opportunities due to the quadratic scaling of the ponderomotive electron energy and critical plasma density with lambda. Answering this quest, a next-generation mid-IR laser project is being advanced at the BNL ATF as a part of the user facility upgrade. We discuss the technical approach to this conceptually new 100 TW, 100 fs, lambda = 9-11 mu m CO2 laser BESTIA (Brookhaven Experimental Supra-Terawatt Infrared at ATF) that encompasses several innovations applied for the first time to molecular gas lasers. BESTIA will enable new regimes of laser plasma accelerators. One example is shock-wave ion acceleration (SWA) from gas jets. We review ongoing efforts to achieve stable, monoenergetic proton acceleration by dynamically shaping the plasma density profile from a hydrogen gas target with laser-produced blast waves. At its full power, 100 TW BESTIA promises to achieve proton beams at an energy exceeding 200 MeV. In addition to ion acceleration in over-critical plasma, the ultra-intense mid-IR BESTIA will open up new opportunities in driving wakefields in tenuous plasmas, expanding the landscape of laser wakefield accelerator (LWFA) studies into the unexplored long-wavelength spectral domain. Simple wavelength scaling suggests that a 100 TW CO2 laser beam will be capable of efficiently generating plasma 'bubbles' a thousand times greater in volume compared with a near-IR solid state laser of an equivalent power. Combined with a femtosecond electron linac available at the ATF, this wavelength scaling will facilitate the study of external seeding and staging of LWFAs. C1 [Pogorelsky, I. V.; Babzien, M.; Ben-Zvi, I.; Polyanskiy, M. N.; Skaritka, J.; Tresca, O.] Brookhaven Natl Lab, Collider Accelerator Dept, Accelerator Test Facil, Upton, NY 11973 USA. [Dover, N. P.; Najmudin, Z.] Univ London Imperial Coll Sci Technol & Med, Blackett Lab, John Adams Inst Accelerator Sci, London SW7 2AZ, England. [Lu, W.] Tsinghua Univ, Accelerator Iaboratory, Beijing 100080, Peoples R China. [Cook, N.] SUNY Stony Brook, Stony Brook, NY 11794 USA. [Ting, A.; Chen, Y-H] Naval Res Lab, Washington, DC 20375 USA. RP Pogorelsky, IV (reprint author), Brookhaven Natl Lab, Collider Accelerator Dept, Accelerator Test Facil, Upton, NY 11973 USA. EM igor@bnl.gov RI Lu, Wei/F-2504-2016 FU US DOE [DE-SC0012704]; UK EPSRC grant [EP/K022415/1]; STFC grant [ST/J002062/1] FX This work is supported by the US DOE contract DE-SC0012704, UK EPSRC grant EP/K022415/1, and STFC grant ST/J002062/1. NR 27 TC 1 Z9 1 U1 10 U2 22 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD MAR PY 2016 VL 58 IS 3 SI SI AR 034003 DI 10.1088/0741-3335/58/3/034003 PG 7 WC Physics, Fluids & Plasmas SC Physics GA DF7XQ UT WOS:000371571600004 ER PT J AU Mewalal, R Mizrachi, E Coetzee, B Mansfield, SD Myburg, AA AF Mewalal, Ritesh Mizrachi, Eshchar Coetzee, Berdine Mansfield, Shawn D. Myburg, Alexander A. TI The Arabidopsis Domain of Unknown Function 1218 (DUF1218) Containing Proteins, MODIFYING WALL LIGNIN-1 and 2 (At1g31720/MWL-1 and At4g19370/MWL-2) Function Redundantly to Alter Secondary Cell Wall Lignin Content SO PLOS ONE LA English DT Article ID EXPRESSION; GENES; IDENTIFICATION; POPLAR; BIOSYNTHESIS; THALIANA; NETWORKS; GENETICS; PROTEOME; BIOLOGY AB DUF1218 is a land plant-specific innovation and has previously been shown to be associated with cell wall biology, vasculature patterning and abiotic/biotic stress response. The Arabidopsis genome encodes 15 members, two of which (At1g31720 and At4g27435) are preferentially expressed in the secondary cell wall depositing inflorescence stems. To further our understanding of the roles of DUF1218-containing proteins in secondary cell wall biology, we functionally characterized At1g31720 (herein referred to as MODIFYING WALL LIGNIN-1 or MWL-1). Since related gene family members may contribute to functional redundancy, we also characterized At4g19370 (MWL-2), the most closely related gene to MWL-1 in the protein family. Subcellular localization revealed that both Arabidopsis proteins are targeted to the cell periphery. The single T-DNA knockout lines, mwl-1 and mwl-2, and independent overexpression lines showed no significant differences in plant growth or changes in total lignin content relative to wild-type (WT) control plants. However, the double homozygous mutant, mwl-1/mwl-2, had smaller rosettes with a significant decrease in rosette fresh weight and stem height relative to the WT control at four weeks and six weeks, respectively. Moreover, mwl-1/mwl-2 showed a significant reduction in total lignin content (by ca. 11% relative to WT) and an increase in syringyl/guaiacyl (S/G) monomer ratio relative to the control plants. Our study has identified two additional members of the DUF1218 family in Arabidopsis as novel contributors to secondary cell wall biology, specifically lignin biosynthesis, and these proteins appear to function redundantly. C1 [Mewalal, Ritesh; Mizrachi, Eshchar; Myburg, Alexander A.] Univ Pretoria, FABI, Dept Genet, Private Bag X20, ZA-0028 Pretoria, South Africa. [Coetzee, Berdine] Univ Pretoria, Dept Chem Engn, Private Bag X20, ZA-0028 Pretoria, South Africa. [Coetzee, Berdine] Sappi Southern Africa, POB 12796, ZA-0087 Pretoria, South Africa. [Mansfield, Shawn D.] Univ British Columbia, Fac Forestry, Dept Wood Sci, Forest Sci Ctr, 4030-2424 Main Mall, Vancouver, BC V6T 1Z4, Canada. [Mewalal, Ritesh] Oak Ridge Natl Lab, Biosci Div, BioEnergy Sci Ctr, Oak Ridge, TN 37831 USA. RP Myburg, AA (reprint author), Univ Pretoria, FABI, Dept Genet, Private Bag X20, ZA-0028 Pretoria, South Africa. EM zander.myburg@fabi.up.ac.za RI Myburg, Alexander/C-5426-2008 OI Myburg, Alexander/0000-0003-0644-5003 FU Sappi through Forest Molecular Genetics (FMG) Programme; Technology and Human Resources for Industry Programme (THRIP) [UID 80118]; National Research Foundation (NRF) of South Africa [UID 71255, 86936]; NRF FX The work presented here was supported by Sappi through the Forest Molecular Genetics (FMG) Programme, the Technology and Human Resources for Industry Programme (THRIP, UID 80118), and the National Research Foundation (NRF, UID 71255 and 86936) of South Africa. RM acknowledges an NRF Ph.D. Prestige and Equity Scholarship. Sappi also provided support in the form of salary for one of the authors (BC), but did not have any additional role in the study design, data collection and analysis, decision to publish, or preparation of the manuscript. The specific roles of the authors are articulated in the 'author contributions' section. NR 31 TC 0 Z9 0 U1 3 U2 10 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1932-6203 J9 PLOS ONE JI PLoS One PD MAR 1 PY 2016 VL 11 IS 3 AR e0150254 DI 10.1371/journal.pone.0150254 PG 12 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DF5ZW UT WOS:000371434500119 PM 26930070 ER PT J AU Teng, HY Huang, Y Zhang, TJ AF Teng, Huan-Yu Huang, Yuan Zhang, Tong-Jie TI Degeneracy and discreteness in cosmological model fitting SO RESEARCH IN ASTRONOMY AND ASTROPHYSICS LA English DT Article DE cosmological parameters; cosmology: observations; methods: statistical ID DECELERATION-ACCELERATION TRANSITION; BARYON ACOUSTIC-OSCILLATIONS; LUMINOUS RED GALAXIES; DATA RELEASE 7; CONSTRAINTS; PARAMETERS; SUPERNOVAE; SAMPLE AB We explore the problems of degeneracy and discreteness in the standard cosmological model (ACDM). We use the Observational Hubble Data (OHD) and the type Ia supernovae (SNe Ia) data to study this issue. In order to describe the discreteness in fitting of data, we define a factor G to test the influence from each single data point and analyze the goodness of G. Our results indicate that a higher absolute value of G shows a better capability of distinguishing models, which means the parameters are restricted into smaller confidence intervals with a larger figure of merit evaluation. Consequently, we claim that the factor G is an effective way of model differentiation when using different models to fit the observational data. C1 [Teng, Huan-Yu; Huang, Yuan; Zhang, Tong-Jie] Beijing Normal Univ, Dept Astron, Beijing 100875, Peoples R China. [Zhang, Tong-Jie] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Zhang, Tong-Jie] Univ Calif Berkeley, Dept Astron, 601 Campbell Hall, Berkeley, CA 94720 USA. [Zhang, Tong-Jie] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Zhang, TJ (reprint author), Beijing Normal Univ, Dept Astron, Beijing 100875, Peoples R China.; Zhang, TJ (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.; Zhang, TJ (reprint author), Univ Calif Berkeley, Dept Astron, 601 Campbell Hall, Berkeley, CA 94720 USA.; Zhang, TJ (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM tjzhang@bnu.edu.cn FU National Natural Science Foundation of China [11173006]; National Basic Research Program of China (project 973) [2012CB821804] FX We are grateful to Jin Wu, Yong Zhang, Hao-Feng Qin and Ze-Long Yi for the improvement of the paper. Tong-Jie Zhang thanks Prof. Martin White for his hospitality during his visit to the Departments of Physics and Astronomy, University of California, Berkeley and Lawrence Berkeley National Laboratory. This work was supported by the National Natural Science Foundation of China (Grant No. 11173006), and the National Basic Research Program of China (project 973, No. 2012CB821804). NR 24 TC 0 Z9 0 U1 0 U2 0 PU NATL ASTRONOMICAL OBSERVATORIES, CHIN ACAD SCIENCES PI BEIJING PA 20A DATUN RD, CHAOYANG, BEIJING, 100012, PEOPLES R CHINA SN 1674-4527 J9 RES ASTRON ASTROPHYS JI Res. Astron. Astrophys. PD MAR PY 2016 VL 16 IS 3 AR 50 DI 10.1088/1674-4527/16/3/050 PG 8 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA DG2FY UT WOS:000371883400014 ER PT J AU Clason, C Rund, A Kunisch, K Barnard, RC AF Clason, Christian Rund, Armin Kunisch, Karl Barnard, Richard C. TI A convex penalty for switching control of partial differential equations SO SYSTEMS & CONTROL LETTERS LA English DT Article DE Optimal control; Switching control; Partial differential equations; Nonsmooth optimization; Convex analysis; Semi-smooth Newton method ID SYSTEMS; STABILITY; SPACES AB A convex penalty for promoting switching controls for partial differential equations is introduced; such controls consist of an arbitrary number of components of which at most one should be simultaneously active. Using a Moreau-Yosida approximation, a family of approximating problems is obtained that is amenable to solution by a semismooth Newton method. The efficiency of this approach and the structure of the obtained controls are demonstrated by numerical examples. (C) 2015 Elsevier B.V. All rights reserved. C1 [Clason, Christian] Univ Duisburg Essen, Fac Math, D-45117 Essen, Germany. [Rund, Armin; Kunisch, Karl] Karl Franzens Univ Graz, Inst Math & Sci Comp, Heinrichstr 36, A-8010 Graz, Austria. [Barnard, Richard C.] Oak Ridge Natl Lab, Div Math & Comp Sci, Computat & Appl Math Grp, POB 2008, Oak Ridge, TN 37831 USA. RP Clason, C (reprint author), Univ Duisburg Essen, Fac Math, D-45117 Essen, Germany. EM christian.clason@uni-due.de; armin.rund@uni-graz.at; karl.kunisch@uni-graz.at; barnardrc@ornl.gov OI Barnard, Richard/0000-0001-8691-9779; Clason, Christian/0000-0002-9948-8426 FU Austrian Science Fund (FWF) [SFB F32] FX This work was supported in part by the Austrian Science Fund (FWF) under grant SFB F32 (SFB "Mathematical Optimization and Applications in Biomedical Sciences"). NR 23 TC 1 Z9 1 U1 1 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-6911 EI 1872-7956 J9 SYST CONTROL LETT JI Syst. Control Lett. PD MAR PY 2016 VL 89 BP 66 EP 73 DI 10.1016/j.sysconle.2015.12.013 PG 8 WC Automation & Control Systems; Operations Research & Management Science SC Automation & Control Systems; Operations Research & Management Science GA DF7RO UT WOS:000371555500010 ER PT J AU Bahl, V Weng, NJH Schick, SF Sleiman, M Whitehead, J Ibarra, A Talbot, P AF Bahl, Vasundhra Weng, Nikki J. -H. Schick, Suzaynn F. Sleiman, Mohamad Whitehead, Jacklyn Ibarra, Allison Talbot, Prue TI Cytotoxicity of Thirdhand Smoke and Identification of Acrolein as a Volatile Thirdhand Smoke Chemical That Inhibits Cell Proliferation SO TOXICOLOGICAL SCIENCES LA English DT Article DE thirdhand smoke; THS; volatile organic chemicals; acrolein; cytotoxicity; stem cells; lung cells; cell proliferation; cell cycle ID CIGARETTE-SMOKE; TOBACCO-SMOKE; TRANSCRIPTIONAL RESPONSES; MESOCRICETUS-AURATUS; IN-VITRO; NICOTINE; LUNG; CONSTITUENTS; TOXICITY; DISEASE AB Thirdhand smoke (THS) is a mixture of chemicals that remain on indoor surfaces after smoking has ceased. These chemicals can be inhaled, ingested, or absorbed dermally, and thus could impact human health. We evaluated the cytotoxicity and mode of action of fresh and aged THS, the toxicity of volatile organic chemicals (VOCs) in THS, and the molecular targets of acrolein, a VOC in THS. Experiments were done using mouse neural stem cells (mNSC), human pulmonary fibroblasts (hPF), and lung A549 epithelial cells. THS-exposed cotton cloth was extracted in Dulbecco's Eagle Medium and caused cytotoxicity in the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay. THS extracts induced blebbing, immotility, vacuolization, cell fragmentation, severing of microfilaments and depolymerization of microtubules in mNSC. Cytotoxicity was inversely related to headspace volume in the extraction container and was lost upon aging, suggesting that VOCs in THS were cytotoxic. Phenol, 2',5'-dimethyl furan and acrolein were identified as the most cytotoxic VOCs in THS, and in combination, their cytotoxicity increased. Acrolein inhibited proliferation of mNSC and hPF and altered expression of cell cycle regulatory genes. Twenty-four hours of treatment with acrolein decreased expression of transcription factor Dp-1, a factor needed for the G1 to S transition in the cell cycle. At 48 h, WEE1 expression increased, while ANACP1 expression decreased consistent with blocking entry into and completion of the M phase of the cell cycle. This study identified acrolein as a highly cytotoxic VOC in THS which killed cells at high doses and inhibited cell proliferation at low doses. C1 [Bahl, Vasundhra; Weng, Nikki J. -H.; Whitehead, Jacklyn; Ibarra, Allison; Talbot, Prue] Univ Calif Riverside, Dept Cell Biol & Neurosci, Riverside, CA 92521 USA. [Bahl, Vasundhra] Univ Calif San Francisco, Environm Toxicol Grad Program, San Francisco, CA 94243 USA. [Weng, Nikki J. -H.] Univ Calif San Francisco, Cell Mol & Dev Biol Grad Program, San Francisco, CA 94243 USA. [Schick, Suzaynn F.] Univ Calif San Francisco, Dept Med, Div Occupat & Environm Med, San Francisco, CA 94243 USA. [Sleiman, Mohamad] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Whitehead, Jacklyn] Bioengn Interdept Grad Program, Guelph, ON, Canada. RP Talbot, P (reprint author), Univ Calif Riverside, Dept Cell Biol & Neurosci, Riverside, CA 92521 USA. EM prue.talbot@ucr.edu FU Tobacco-Related Disease Research Program (TRDRP) of California [20PT-0184, 24RT-0037, 21 ST-011]; TRDRP dissertation research award [22DT-0002] FX This work was supported by grants from the Tobacco-Related Disease Research Program (TRDRP) of California to P. T. ( Nos. 20PT-0184 and 24RT-0037), S. F. S. ( No. 21 ST-011), and by a TRDRP dissertation research award (22DT-0002) to V.B. NR 39 TC 4 Z9 4 U1 2 U2 4 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 1096-6080 EI 1096-0929 J9 TOXICOL SCI JI Toxicol. Sci. PD MAR PY 2016 VL 150 IS 1 BP 234 EP 246 DI 10.1093/toxsci/kfv327 PG 13 WC Toxicology SC Toxicology GA DF8NS UT WOS:000371615300021 PM 26719373 ER PT J AU Sandeep, VR Chaudhuri, A Kelkar, S AF Sandeep, V. R. Chaudhuri, Abhijit Kelkar, Sharad TI Permeability and Flow Field Evolution Due to Dissolution of Calcite in a 3-D Porous Rock Under Geothermal Gradient and Through-Flow SO TRANSPORT IN POROUS MEDIA LA English DT Article DE Geothermal system; Calcite; Buoyant convection; Permeability growth ID CONVECTION; MODEL AB Flow of undersaturated water in limestone aquifer can cause continuous permeability growth due to dissolution. We have simulated the evolution of permeability field of a 3-D porous limestone aquifer subjected to geothermal temperature gradient and vertical through-flow. The upward flow through porous limestone results in dissolution since calcite is a retrograde soluble mineral. In addition to permeability growth by promoting more dissolution, through-flow also inhibits Rayleigh Benard convection. To understand the temporal evolution of permeability and flow fields, we have performed several simulations with various combinations of initial permeability and through-flow magnitude. Since our computational domain is different in size and boundary conditions from past studies related to buoyant convection in porous medium, we have carried out simulations without reactive alteration to distinguish the hydrothermal systems as stable or unstable. The permeability growth is insignificant in the central part of the reservoir as the temperature gradient vanishes due to forced convection. Permeability growth is more near the edges, where temperature gradients are significant due to conductive heat transfer from the boundaries. For small magnitudes of through-flow, convection rolls are formed near the corners. However, the growth is very localized and rolls never form when magnitude of through-flow is large. C1 [Sandeep, V. R.; Chaudhuri, Abhijit] Indian Inst Technol, Dept Appl Mech, Madras 600036, Tamil Nadu, India. [Kelkar, Sharad] Los Alamos Natl Lab, Earth & Environm Sci Div, Los Alamos, NM 87545 USA. RP Chaudhuri, A (reprint author), Indian Inst Technol, Dept Appl Mech, Madras 600036, Tamil Nadu, India. EM 2988sndyvr@gmail.com; abhijit.chaudhuri@iitm.ac.in; kelkar@lanl.gov NR 22 TC 0 Z9 0 U1 5 U2 7 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0169-3913 EI 1573-1634 J9 TRANSPORT POROUS MED JI Transp. Porous Media PD MAR PY 2016 VL 112 IS 1 BP 39 EP 52 DI 10.1007/s11242-016-0631-0 PG 14 WC Engineering, Chemical SC Engineering GA DF8XK UT WOS:000371643700003 ER PT J AU Auld, J Hope, M Ley, H Sokolov, V Xu, B Zhang, KL AF Auld, Joshua Hope, Michael Ley, Hubert Sokolov, Vadim Xu, Bo Zhang, Kuilin TI POLARIS: Agent-based modeling framework development and implementation for integrated travel demand and network and operations simulations SO TRANSPORTATION RESEARCH PART C-EMERGING TECHNOLOGIES LA English DT Article DE Agent-based modeling; Activity-based modeling; Integration; Dynamic traffic assignment ID REAL-TIME INFORMATION; SCHEDULING ADAPTS MODEL; MANAGEMENT-SYSTEMS; CHOICE AB This paper discusses the development of an agent-based modeling software development kit, and the implementation and validation of a model using it that integrates dynamic simulation of travel demand, network supply and network operations. A description is given of the core utilities in the kit: a parallel discrete event engine, interprocess exchange engine, and memory allocator, as well as a number of ancillary utilities: visualization library, database 10 library, and scenario manager. The overall framework emphasizes the design goals of: generality, code agility, and high performance. This framework allows the modeling of several aspects of transportation system that are typically done with separate stand-alone software applications, in a high-performance and extensible manner. The issue of integrating such models as dynamic traffic assignment and disaggregate demand models has been a long standing issue for transportation modelers. The integrated approach shows a possible way to resolve this difficulty. The simulation model built from the POLARIS framework is a single, shared-memory process for handling all aspects of the integrated urban simulation. The resulting gains in computational efficiency and performance allow planning models to be extended to include previously separate aspects of the urban system, enhancing the utility of such models from the planning perspective. Initial tests with case studies involving traffic management center impacts on various network events such as accidents show the potential of the system. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Auld, Joshua; Hope, Michael; Ley, Hubert; Sokolov, Vadim; Xu, Bo; Zhang, Kuilin] Argonne Natl Lab, Transportat Res & Anal Comp Ctr, 9700 S Cass Ave, Argonne, IL 60439 USA. [Xu, Bo] HERE, 425 W Randolph St, Chicago, IL 60606 USA. [Zhang, Kuilin] Michigan Technol Univ, Transportat Dept Civil & Environm Engn, Dittman Hall 301i,1400 Townsend Dr, Houghton, MI 49931 USA. RP Auld, J (reprint author), Argonne Natl Lab, Transportat Res & Anal Comp Ctr, 9700 S Cass Ave, Argonne, IL 60439 USA. EM jauld@anl.gov; bo.5.xu@here.com; klzhang@mtu.edu FU Federal Highway Administration TRANSIMS Research and Deployment Support program under DOT Interagency [DTFH61-11-X-30029] FX This research was supported by the Federal Highway Administration TRANSIMS Research and Deployment Support program under DOT Interagency Agreement No. DTFH61-11-X-30029. NR 58 TC 3 Z9 3 U1 3 U2 6 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0968-090X J9 TRANSPORT RES C-EMER JI Transp. Res. Pt. C-Emerg. Technol. PD MAR PY 2016 VL 64 BP 101 EP 116 DI 10.1016/j.trc.2015.07.017 PG 16 WC Transportation Science & Technology SC Transportation GA DG1PG UT WOS:000371839400008 ER PT J AU Tian, ZQ Dai, S Jiang, DE AF Tian, Ziqi Dai, Sheng Jiang, De-en TI What can molecular simulation do for global warming? SO WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE LA English DT Review ID METAL-ORGANIC FRAMEWORKS; SWITCHABLE CO2 CAPTURE; CARBON-DIOXIDE ABSORPTION; FREE-ENERGY CALCULATIONS; COMPUTER-AIDED-DESIGN; ATOM FORCE-FIELD; IONIC LIQUIDS; POROUS GRAPHENE; GAS SEPARATION; AB-INITIO AB Carbon capture is necessary to reduce CO2 emissions from burning fossil fuels, which has led to global warming. Molecular simulations offer chemical insights and design principles for new separation media and for understanding the separation process. In this review, we summarize recent applications of simulation methods from ab initio and density functional theory to classical molecular dynamics and Grand canonical Monte Carlo in understanding ionic liquids and porous carbonaceous materials for CO2 separation, especially the postcombustion CO2/N-2 separation. We highlight design and simulation of the porous two-dimensional (2D) materials as the highly selective membranes for CO2 separation. Simulated structure-property relationships for the materials are discussed in connection to the corresponding chemisorption, physisorption, or membrane process. In chemisorption, the focus is on reducing the heat of reaction with CO2; in physisorption, the key is to increase the binding strength via CO2-philic groups; in membrane process, the key is to increase solubility for ionic-liquid membranes and to control pore size for 2D materials. Challenges and opportunities for simulating emerging materials are also discussed. WIREs Comput Mol Sci 2016, 6:173-197. doi: 10.1002/wcms.1241 For further resources related to this article, please visit the . C1 [Tian, Ziqi; Jiang, De-en] Univ Calif Riverside, Dept Chem, Riverside, CA 92521 USA. [Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN USA. [Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. RP Jiang, DE (reprint author), Univ Calif Riverside, Dept Chem, Riverside, CA 92521 USA. EM de-en.jiang@ucr.edu RI Dai, Sheng/K-8411-2015; Jiang, De-en/D-9529-2011 OI Dai, Sheng/0000-0002-8046-3931; Jiang, De-en/0000-0001-5167-0731 FU Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 141 TC 6 Z9 6 U1 35 U2 113 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1759-0876 EI 1759-0884 J9 WIRES COMPUT MOL SCI JI Wiley Interdiscip. Rev.-Comput. Mol. Sci. PD MAR-APR PY 2016 VL 6 IS 2 BP 173 EP 197 DI 10.1002/wcms.1241 PG 25 WC Chemistry, Multidisciplinary; Mathematical & Computational Biology SC Chemistry; Mathematical & Computational Biology GA DF6RC UT WOS:000371482400004 ER PT J AU Sun, XJ Brown, MA Cox, M Jackson, R AF Sun, Xiaojing Brown, Marilyn A. Cox, Matt Jackson, Roderick TI Mandating better buildings: a global review of building codes and prospects for improvement in the United States SO WILEY INTERDISCIPLINARY REVIEWS-ENERGY AND ENVIRONMENT LA English DT Review ID ENERGY EFFICIENCY; BARRIERS; CHINA; POLICIES; MARKET AB This paper provides a global overview of the design, implementation, and evolution of building energy codes. Reflecting alternative policy goals, building energy codes differ significantly across the United States, the European Union, and China. This review uncovers numerous innovative practices including greenhouse gas emissions caps per square meter of building space, energy performance certificates with retrofit recommendations, and inclusion of renewable energy to achieve nearly zero-energy buildings'. These innovations motivated an assessment of an aggressive commercial building code applied to all US states, requiring both new construction and buildings with major modifications to comply with the latest version of the ASHRAE 90.1 Standards. Using the National Energy Modeling System (NEMS), we estimate that by 2035, such building codes in the United States could reduce energy for space heating, cooling, water heating, and lighting in commercial buildings by 16%, 15%, 20%, and 5%, respectively. Impacts on different fuels and building types, energy rates and bills as well as pollution emission reductions are also examined. (C) 2015 John Wiley & Sons, Ltd. C1 [Sun, Xiaojing; Brown, Marilyn A.] Georgia Inst Technol, Sch Publ Policy, Atlanta, GA 30332 USA. [Cox, Matt] City Atlanta Mayors Off Sustainabil, Atlanta, GA USA. [Jackson, Roderick] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN USA. RP Sun, XJ (reprint author), Georgia Inst Technol, Sch Publ Policy, Atlanta, GA 30332 USA. EM xsun44@gatech.edu FU U.S. Department of Energy (DOE) via Oak Ridge National Laboratory [4000105765] FX This paper benefited from the results of a "Policy Options Workshop: Accelerating Energy Efficiency in Commercial Buildings," which was sponsored by a grant from the U.S. Department of Energy (DOE) via Oak Ridge National Laboratory (Melissa Lapsa, Project Manager, contract number: 4000105765). The constructive feedback provided by our sponsors, colleagues in Georgia Tech's Climate and Energy Policy Laboratory, and two anonymous reviewers is gratefully acknowledged. NR 101 TC 0 Z9 0 U1 6 U2 12 PU WILEY PERIODICALS, INC PI SAN FRANCISCO PA ONE MONTGOMERY ST, SUITE 1200, SAN FRANCISCO, CA 94104 USA SN 2041-8396 EI 2041-840X J9 WIRES ENERGY ENVIRON JI Wiley Interdiscip. Rev. Energy Environ. PD MAR-APR PY 2016 VL 5 IS 2 BP 188 EP 215 DI 10.1002/wene.168 PG 28 WC Energy & Fuels SC Energy & Fuels GA DF6SF UT WOS:000371485900005 ER PT J AU McDonald, LW Campbell, JA Vercouter, T Clark, SB AF McDonald, Luther W. Campbell, James A. Vercouter, Thomas Clark, Sue B. TI Characterization of Actinides Complexed to Nuclear Fuel Constituents Using ESI-MS SO ANALYTICAL CHEMISTRY LA English DT Article ID ELECTROSPRAY MASS-SPECTROMETRY; 3RD PHASE-FORMATION; DEGRADATION-PRODUCTS; TRIBUTYL-PHOSPHATE; COORDINATION-COMPLEXES; RADIOLYTIC DEGRADATION; MONOBUTYL PHOSPHATE; URANYL-NITRATE; ACID SYSTEMS; TBP SYSTEMS AB Electrospray ionization-mass spectrometry (ESI-MS) was tested for its use in monitoring spent nuclear fuel (SNF) constituents including U, Pu, dibutyl phosphate (DBP), and tributyl phosphate (TBP). Both positive and negative ion modes were used to evaluate the speciation of U and Pu with TBP and DBP. Furthermore, apparent stability constants were determined for U complexed to TBP and DBP. In positive ion mode, TBP produced a strong signal with and without complexation to U or Pu, but, in negative ion mode, no TBP, U-TBP, or Pu-TBP complexes were observed. Apparent stability constants were determined for [UO2(NO3)(2)(TBP)(2)], [UO2(NO3)(2)(H2O)(TBP)(2)], and [UO2(NO3)(2)(TBP)(3)]. In contrast DBP, U-DBP, and Pu-DBP complexes were observed in both positive and negative ion modes. Apparent stability constants were determined for the species [UO2(DBP)], [UO2(DBP)(3)], and [UO2(DBP)(4)]. Analyzing mixtures of U or Pu with TBP and DBP yielded the formation of ternary complexes whose stoichiometry was directly related to the ratio of TBP to DBP. The ESI-MS protocols used in this study will further demonstrate the utility of ESI-MS and its applicability to process control monitoring in SNF reprocessing facilities. C1 [McDonald, Luther W.] Univ Utah, Dept Civil & Environm Engn, Salt Lake City, UT 84112 USA. [Campbell, James A.] Pacific Northwest Natl Lab, Chem & Biol Signature Sci Grp, Richland, WA 99352 USA. [Vercouter, Thomas] CEA, DEN, DANS, Dept Physicochem, F-91191 Gif Sur Yvette, France. [Clark, Sue B.] Washington State Univ, Dept Chem, Pullman, WA 99164 USA. RP McDonald, LW (reprint author), Univ Utah, Dept Civil & Environm Engn, Salt Lake City, UT 84112 USA. EM luther.mcdonald@utah.edu FU Actinet-i3 European Project; U.S. Department of Energy, National Nuclear Security Administration [NA0000582]; US Department of Energy, Basic Energy Sciences Heavy Elements Program [SC0004102] FX We gratefully acknowledge the funding support of Actinet-i3 European Project for the opportunity to conduct electrospray mass spectrometry with actinide elements. All other electrospray mass spectrometry work was conducted at either Washington State University or Pacific Northwest National Laboratory. L.W.M. and J.A.C. acknowledge support of the U.S. Department of Energy, National Nuclear Security Administration (NA0000582). S.B.C. acknowledges support from the US Department of Energy, Basic Energy Sciences Heavy Elements Program (SC0004102). NR 47 TC 1 Z9 1 U1 6 U2 21 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0003-2700 EI 1520-6882 J9 ANAL CHEM JI Anal. Chem. PD MAR 1 PY 2016 VL 88 IS 5 BP 2614 EP 2621 DI 10.1021/acs.analchem.5b03352 PG 8 WC Chemistry, Analytical SC Chemistry GA DF5DG UT WOS:000371371400017 PM 26823002 ER PT J AU Reardon, PN Marean-Reardon, CL Bukovec, MA Coggins, BE Isern, NG AF Reardon, P. N. Marean-Reardon, C. L. Bukovec, M. A. Coggins, B. E. Isern, N. G. TI 3D TOCSY-HSQC NMR for Metabolic Flux Analysis Using Non-Uniform Sampling SO ANALYTICAL CHEMISTRY LA English DT Article ID ESCHERICHIA-COLI; MULTIDIMENSIONAL NMR; MAXIMUM-ENTROPY; SPECTROSCOPY; RECONSTRUCTION; SPECTRA AB C-13-Metabolic Flux Analysis (C-13-MFA) is rapidly being recognized as the authoritative method for determining fluxes through metabolic networks. Site-specific C-13 enrichment information obtained using NMR. spectroscopy is a valuable input for C-13-MFA experiments. Chemical shift overlaps in the 1D or 2D NMR experiments typically used for C-13-MFA frequently hinder assignment and quantitation of site-specific C-13 enrichment. Here we propose the use of a 3D TOCSY-HSQC experiment for C-13-MFA. We employ Non Uniform Sampling (NUS) to reduce the acquisition time of the experiment to a few hours, making it practical for use in C-13-MFA experiments. Our data show that the NUS experiment is linear and quantitative. Identification of metabolites in complex mixtures, such as a biomass hydrolysate, is simplified by virtue of the C-13 chemical shift obtained in the experiment. In addition, the experiment reports C-13-labeling information that reveals the position specific labeling of subsets of isotopomers. The information provided by this technique will enable more accurate estimation of metabolic fluxes in large metabolic networks. C1 [Reardon, P. N.; Marean-Reardon, C. L.; Isern, N. G.] Pacific NW Natl Lab, Environm Mol Sci Lab, 3335 Innovat Blvd, Richland, WA 99352 USA. [Marean-Reardon, C. L.] Washington State Univ, Dept Environm Sci, Richland, WA 99354 USA. [Coggins, B. E.] Duke Univ, Med Ctr, Dept Biochem, Durham, NC 27710 USA. [Bukovec, M. A.] Miami Univ, Dept Chem Paper & Biomed Engn, Oxford, OH 45056 USA. RP Reardon, PN (reprint author), Pacific NW Natl Lab, Environm Mol Sci Lab, 3335 Innovat Blvd, Richland, WA 99352 USA. EM Patrick.Reardon@pnnl.gov OI Coggins, Brian/0000-0002-6393-0462; Reardon, Patrick/0000-0002-6858-0086 FU Office of Biological and Environmental Research; William Wiley Postdoctoral Fellowship from EMSL; EMSL FX The research was performed using EMSL, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. We thank Dr. Hector Garcia-Martin for providing the BW25113 E. coli strain and Dr. Evgeny Tishchenko for assistance with pulse sequence programing. Funding for this work was provided in part by the William Wiley Postdoctoral Fellowship from EMSL to P.N.R. Additional funding was provided by the Development of an Integrated EMSL MS and NMR Metabolic Flux Analysis Capability In Support of Systems Biology: Test Application for Biofuels Production intramural research project from EMSL to N.G.I. NR 29 TC 3 Z9 3 U1 8 U2 13 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0003-2700 EI 1520-6882 J9 ANAL CHEM JI Anal. Chem. PD MAR 1 PY 2016 VL 88 IS 5 BP 2825 EP 2831 DI 10.1021/acs.analchem.5b04535 PG 7 WC Chemistry, Analytical SC Chemistry GA DF5DG UT WOS:000371371400045 PM 26849182 ER PT J AU Tai, T Karacsony, O Bocharoya, V Van Berkel, GJ Kertesz, V AF Tai, Tamin Karacsony, Orsolya Bocharoya, Vera Van Berkel, Gary J. Kertesz, Vilmos TI Topographical and Chemical Imaging of a Phase Separated Polymer Using a Combined Atomic Force Microscopy/Infrared Spectroscopy/Mass Spectrometry Platform SO ANALYTICAL CHEMISTRY LA English DT Article ID MICRO-THERMAL ANALYSIS; SCANNING PROBE MICROSCOPY; EVOLVED GAS-ANALYSIS; MASS-SPECTROMETRY; FUTURE AB In this paper, the use of a hybrid atomic force microscopy/infrared spectroscopy/mass spectrometry imaging platform was demonstrated for the acquisition and correlation of nanoscale sample surface topography and chemical images based on infrared spectroscopy and mass spectrometry. The infrared chemical imaging component of the system utilized photothermal expansion of the sample at the tip of the atomic force microscopy probe recorded at infrared wave numbers specific to the different surface constituents. The mass spectrometry based chemical imaging component of the system utilized nanothermal analysis probes for thermolytic surface sampling followed by atmospheric pressure chemical ionization of the gas phase species produced with subsequent mass analysis. The basic instrumental setup, operation, and image correlation procedures are discussed, and the multimodal imaging capability and utility are demonstrated using a phase separated poly(2-vinylpyridine)/poly(methyl methacrylate) polymer thin film. The topography and both the infrared and mass spectral chemical images showed that the valley regions of the thin film surface were comprised primarily of poly(2-vinylpyridine) and hill or plateau regions were primarily poly(methyl methacrylate). The spatial resolution of the mass spectral chemical images was estimated to be 1.6 mu m based on the ability to distinguish surface features in those images that were also observed in the topography and infrared images of the same surface. C1 [Tai, Tamin; Karacsony, Orsolya; Van Berkel, Gary J.; Kertesz, Vilmos] Oak Ridge Natl Lab, Mass Spectrometry & Laser Spect Grp, Div Chem Sci, Oak Ridge, TN 37831 USA. [Bocharoya, Vera] Oak Ridge Natl Lab, Soft Mat Grp, Div Chem Sci, Oak Ridge, TN 37831 USA. RP Kertesz, V (reprint author), Oak Ridge Natl Lab, Mass Spectrometry & Laser Spect Grp, Div Chem Sci, Oak Ridge, TN 37831 USA. EM kerteszv@ornl.gov RI Kertesz, Vilmos/M-8357-2016 OI Kertesz, Vilmos/0000-0003-0186-5797 FU United States Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division FX Anasys Instruments is thanked for the loan of the nanoIR2 instrument. Kevin Kjoller and Craig Prater (Anasys) are thanked for their help with instrument setup and operational training. The work of T.T., O.K., V.K, and G.J.V.B. on the fundamentals, optimization, and application of the AFM/IR/MS system was supported by the United States Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division. The polymer work of V.B. was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. NR 40 TC 2 Z9 2 U1 12 U2 27 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0003-2700 EI 1520-6882 J9 ANAL CHEM JI Anal. Chem. PD MAR 1 PY 2016 VL 88 IS 5 BP 2864 EP 2870 DI 10.1021/acs.analchem.5b04619 PG 7 WC Chemistry, Analytical SC Chemistry GA DF5DG UT WOS:000371371400050 PM 26890087 ER PT J AU Sanders, SN Kumarasamy, E Pun, AB Steigerwald, ML Sfeir, MY Campos, LM AF Sanders, Samuel N. Kumarasamy, Elango Pun, Andrew B. Steigerwald, Michael L. Sfeir, Matthew Y. Campos, Luis M. TI Intramolecular Singlet Fission in Oligoacene Heterodimers SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE conjugated materials; heterodimers; organic electronics; photophysics; singlet fission ID ENERGY-GAP LAW; EXCITON-FISSION; QUINOIDAL BITHIOPHENE; TETRACENE DIMER; PENTACENE; STATE; NANOPARTICLES; DERIVATIVES; MOLECULES; HEXACENE AB We investigate singlet fission (SF) in heterodimers comprising a pentacene unit covalently bonded to another acene as we systematically vary the singlet and triplet pair energies. We find that these energies control the SF process, where dimers undergo SF provided that the resulting triplet pair energy is similar or lower in energy than the singlet state. In these systems the singlet energy is determined by the lower-energy chromophore, and the rate of SF is found to be relatively independent of the driving force. However, triplet pair recombination in these heterodimers follows the energy gap law. The ability to tune the energies of these materials provides a key strategy to study and design new SF materialsan important process for third-generation photovoltaics. C1 [Sanders, Samuel N.; Kumarasamy, Elango; Pun, Andrew B.; Steigerwald, Michael L.; Campos, Luis M.] Columbia Univ, Dept Chem, 3000 Broadway,MC3124, New York, NY 10027 USA. [Sfeir, Matthew Y.] Brookhaven Natl Lab, Ctr Funct Nanomat, Bldg 735, Upton, NY 11973 USA. RP Campos, LM (reprint author), Columbia Univ, Dept Chem, 3000 Broadway,MC3124, New York, NY 10027 USA.; Sfeir, MY (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Bldg 735, Upton, NY 11973 USA. EM lcampos@columbia.edu OI Kumarasamy, Elango/0000-0002-7995-6894 FU Office of Naval Research Young Investigator Program [N00014-15-1-2532]; ACS Petroleum Research Fund; 3M Non-Tenured Faculty Award; Cottrell Scholar Award; NSF GRFP [DGE 11-44155]; U.S. DOE Office of Science Facility at Brookhaven National Laboratory [DE-SC0012704] FX This work was funded by the Office of Naval Research Young Investigator Program (grant number N00014-15-1-2532), ACS Petroleum Research Fund, 3M Non-Tenured Faculty Award, and Cottrell Scholar Award. S.N.S. and A.B.P. thank the NSF GRFP (grant number DGE 11-44155). This research used resources of the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, at Brookhaven National Laboratory under contract number DE-SC0012704. We are grateful to the Nuckolls lab for use of their UV/Vis spectrophotometer. NR 45 TC 9 Z9 9 U1 21 U2 60 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1433-7851 EI 1521-3773 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PD MAR 1 PY 2016 VL 55 IS 10 BP 3373 EP 3377 DI 10.1002/anie.201510632 PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA DF5UO UT WOS:000371418200026 PM 26836223 ER PT J AU Sheng, YJ Chen, QB Yao, JY Lu, YX Liu, HL Dai, S AF Sheng, Yujie Chen, Qibin Yao, Junyao Lu, Yunxiang Liu, Honglai Dai, Sheng TI Guest-Induced Breathing Effect in a Flexible Molecular Crystal SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE chloroform; host-guest systems; porous molecular crystals; preferential adsorption; self-assembly ID METAL-ORGANIC FRAMEWORKS; GAS-ADSORPTION; SEPARATION; HYDROCARBONS; POLYMERS; POROSITY; CAGES; SHAPE AB By introducing a flexible component into a molecular building block, we present an unprecedented alkyl-decorated flexible crystalline material with a breathing behavior. Its selective adsorption is derived from the breathing effect induced by a guest triggered alkyl transformation. This feature allows the crystal to take up 2.5mmolg(-1) of chloroform with high adsorption selectivity (CHCl3/EA >2000 for example), implying a potential application in sorption separation and chemical sensors. C1 [Sheng, Yujie; Chen, Qibin; Yao, Junyao; Lu, Yunxiang; Liu, Honglai] E China Univ Sci & Technol, Dept Chem, State Key Lab Chem Engn, Shanghai 200237, Peoples R China. [Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. RP Chen, QB; Liu, HL (reprint author), E China Univ Sci & Technol, Dept Chem, State Key Lab Chem Engn, Shanghai 200237, Peoples R China.; Dai, S (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.; Dai, S (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. EM qibinchen@ecust.edu.cn; hlliu@ecust.edu.cn; dais@ornl.gov RI Dai, Sheng/K-8411-2015; OI Dai, Sheng/0000-0002-8046-3931; Sheng, Yujie/0000-0002-4808-8545 FU 111 Project of China [B08021]; Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy FX Y.J.S., Q.B.C., J.Y.Y., Y.X.L., and H.L.L. thank the National Natural Science Foundation of China (No. 21273074, 91334203, 21576079), the 111 Project of China (No. B08021) and the Fundamental Research Funds for the Central Universities of China. SD was sponsored by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy. NR 35 TC 1 Z9 1 U1 22 U2 89 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1433-7851 EI 1521-3773 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PD MAR 1 PY 2016 VL 55 IS 10 BP 3378 EP 3381 DI 10.1002/anie.201510637 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA DF5UO UT WOS:000371418200027 PM 26836312 ER PT J AU Giacobbe, S Balan, V Montella, S Fagnano, M Mori, M Faraco, V AF Giacobbe, Simona Balan, Venkatesh Montella, Salvatore Fagnano, Massimo Mori, Mauro Faraco, Vincenza TI Assessment of bacterial and fungal (hemi)cellulose-degrading enzymes in saccharification of ammonia fibre expansion-pretreated Arundo donax SO APPLIED MICROBIOLOGY AND BIOTECHNOLOGY LA English DT Article DE Lignocellulose; Pretreatment; Cellulase; Arabinofuranosidase ID GIANT REED; LIGNOCELLULOSIC BIOMASS; ENZYMATIC-HYDROLYSIS; PLEUROTUS-OSTREATUS; FERMENTABLE SUGARS; AFEX PRETREATMENT; SOIL-EROSION; L.; CONVERSION; ARABINOFURANOSIDASE AB This study reports enzymatic hydrolysis of the biomass of the giant reed (Arundo donax L.) after ammonia fibre expansion (AFEX) pretreatment. In particular, the capacity of the arabinofuranosidase from the fungus Pleurotus ostreatus recombinantly expressed in Pichia pastoris rPoAbf, its evolved mutant rPoAbf F435Y/Y446F and the endocellulase from Streptomyces sp. G12 CelStrep recombinantly expressed in Escherichia coli to enhance the hydrolysis of AFEX-treated A. donax was investigated, using the corn stover as reference feedstock. The investigated enzymes were assayed using a mixture of purified cellulases (CBHI, CBHII, EGI and beta G), endoxylanases (LX3, LX4) and accessory hemicellulases (LarbF and L beta X) as reference enzyme mixture and substituting EGI with rCelStrep and LarbF with rPoAbf or rPoAbf F435Y/Y446F. The use of rPoAbf F435Y/Y446F in the substitution of LarbF led to improvements in sugar conversion, giving a glucan, xylan and arabinan conversion after 72 h of around 62, 63 and 80 %, respectively, similar or higher than those (44, 66 and 55 %) achieved by 72 h hydrolysis with commercial enzymes Novozymes Cellic (R), Ctec3 and Htec3. The enzymes rPoAbf, rPoAbf F435Y/Y446F and rCelStrep were also investigated for their effect on hydrolysis of AFEX-pretreated A. donax by addition to commercial enzyme mixture Novozymes Cellic (R), Ctec3 and Htec3, and it was shown that the addition of rPoAbf and its evolved mutant rPoAbf F435Y/Y446F enhanced both xylan and arabinan conversions, which achieved 80 % after 6 days of saccharification with rPoAbf F435Y/Y446F. C1 [Giacobbe, Simona; Montella, Salvatore; Faraco, Vincenza] Univ Naples Federico II, Dept Chem Sci, Complesso Univ Monte S Angelo,Via Cintia, Naples, Italy. [Balan, Venkatesh] Michigan State Univ, DOE Great Lakes Bioenergy Res Ctr, Dept Chem Engn & Mat Sci, Lansing, MI 48823 USA. [Fagnano, Massimo; Mori, Mauro] Univ Naples Federico II, Dept Agr, Naples, Italy. RP Faraco, V (reprint author), Univ Naples Federico II, Dept Chem Sci, Complesso Univ Monte S Angelo,Via Cintia, Naples, Italy. EM vfaraco@unina.it FU Ministero dell'Universita e della Ricerca Scientifica - Operative National Programme Research and Competitiveness [PON01_01966, 01/Ric. 18.1.2010] FX This work was supported by a grant from the Ministero dell'Universita e della Ricerca Scientifica-Industrial Research Project "Integrated agro-industrial chains with high energy efficiency for the development of eco-compatible processes of energy and biochemicals production from renewable sources and for the land valorization (EnerbioChem)" PON01_01966, funded in the frame of Operative National Programme Research and Competitiveness 2007-2013 D. D. Prot. n. 01/Ric. 18.1.2010. We thank Lucigen enzyme company for supplying the research enzymes and Novozyme for supplying Cte3 and Htec3 enzymes for this work. The authors also thank Dr. Valeria Ventorino of the Department of Agriculture, University of Naples "Federico II", for the support in the statistical treatment of data. NR 41 TC 2 Z9 2 U1 5 U2 20 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0175-7598 EI 1432-0614 J9 APPL MICROBIOL BIOT JI Appl. Microbiol. Biotechnol. PD MAR PY 2016 VL 100 IS 5 BP 2213 EP 2224 DI 10.1007/s00253-015-7066-3 PG 12 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA DF3KT UT WOS:000371243500017 PM 26521250 ER PT J AU Bradley, PA Guzik, JA Miles, LF Uytterhoeven, K Jackiewicz, J Kinemuchi, K AF Bradley, P. A. Guzik, J. A. Miles, L. F. Uytterhoeven, K. Jackiewicz, J. Kinemuchi, K. TI RESULTS OF A SEARCH FOR gamma DOR AND delta SCT STARS WITH THE KEPLER SPACECRAFT (vol 149, 68, 2015) SO ASTRONOMICAL JOURNAL LA English DT Correction C1 [Bradley, P. A.; Miles, L. F.] Los Alamos Natl Lab, XCP 6,MS F-699, Los Alamos, NM 87545 USA. [Guzik, J. A.] Los Alamos Natl Lab, XTD NTA, MS T-086, Los Alamos, NM 87545 USA. [Uytterhoeven, K.] Inst Astrofis Canarias, Tenerife 38200, Spain. [Uytterhoeven, K.] Univ La Laguna, Dept Astron, Tenerife 38200, Spain. [Jackiewicz, J.] New Mexico State Univ, Las Cruces, NM 88003 USA. [Kinemuchi, K.] Apache Point Observ, Sunspot, NM 88349 USA. RP Bradley, PA (reprint author), Los Alamos Natl Lab, XCP 6,MS F-699, Los Alamos, NM 87545 USA. EM pbradley@lanl.gov OI Bradley, Paul/0000-0001-6229-6677 NR 1 TC 0 Z9 0 U1 0 U2 1 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 2016 VL 151 IS 3 AR 86 DI 10.3847/0004-6256/151/3/86 PG 3 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA DF3MT UT WOS:000371249100038 ER PT J AU Snowden-Swan, LJ Spies, KA Lee, GJ Zhu, Y AF Snowden-Swan, L. J. Spies, K. A. Lee, G. J. Zhu, Y. TI Life cycle greenhouse gas emissions analysis of catalysts for hydrotreating of fast pyrolysis bio-oil SO BIOMASS & BIOENERGY LA English DT Article DE Biofuel; Catalyst; Bio-oil; Hydrotreating; Life cycle analysis; Greenhouse gas ID METALS; PHASE AB Bio-oil from fast pyrolysis of biomass requires multi-stage catalytic hydroprocessing to produce hydrocarbon drop-in fuels. One process design currently in development involves fixed beds of ruthenium-based catalyst and conventional petroleum hydrotreating catalyst. As the catalyst is spent over time as a result of coking and other deactivation mechanisms, it must be changed out and replaced with fresh catalyst. A main focus of bio-oil upgrading research is increasing catalyst lifetimes to 1 year. Biofuel life cycle greenhouse gas (GHG) assessments typically ignore the impact of catalyst consumed during fuel conversion as a result of limited lifetime, representing a data gap in the analyses. To help fill this data gap, life cycle GHGs were estimated for two representative examples of fast pyrolysis bio-oil hydrotreating catalyst, NiMo/Al2O3 and Ru/C, and integrated into the conversion-stage GHG analysis. Life cycle GHGs are estimated at 5.5 kg CO2-e/kg catalyst for NiMo/Al2O3. Results vary significantly for Ru/C, depending on whether economic or mass allocation methods are used. Life cycle GHGs for Ru/C are estimated at 80.4 kg CO2-e/kg catalyst using economic allocation and 13.7 kg CO2-e/kg catalyst using mass allocation. Contribution of catalyst consumption to total conversion-stage GHGs at 1-year catalyst lifetimes is 0.5% for NiMo/Al2O3 and 5% for Ru/C when economic allocation is used (1% for mass allocation). This analysis does not consider the use of recovered metals from catalysts and other wastes for catalyst manufacture and therefore these are likely to be conservative estimates compared to applications where a spent catalyst recycler can be used. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Snowden-Swan, L. J.; Spies, K. A.; Lee, G. J.; Zhu, Y.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Snowden-Swan, LJ (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM lesley.snowden-swan@pnnl.gov FU US Department of Energy Bioenergy Technologies Office; U.S. Department of Energy [DE-AC05-76RL01830] FX The authors gratefully acknowledge the US Department of Energy Bioenergy Technologies Office for their support of this work. This work was conducted under U.S. Department of Energy contract DE-AC05-76RL01830. The authors would also like to thank the IMOA and Anne Landfield Greig of Four Elements Consulting, LLC for the use of their molybdenum oxide life cycle inventory data for this study. We very much appreciate the technical review of this work by the following colleagues: John Frye, Mariefel Olarte, Corinne Drennan, and Alan Zacher, all of Pacific Northwest National Laboratory. We also are grateful for the help of Matt Wilburn (PNNL) on the editorial preparation of this manuscript. NR 50 TC 0 Z9 0 U1 7 U2 11 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0961-9534 EI 1873-2909 J9 BIOMASS BIOENERG JI Biomass Bioenerg. PD MAR PY 2016 VL 86 BP 136 EP 145 DI 10.1016/j.biombioe.2016.01.019 PG 10 WC Agricultural Engineering; Biotechnology & Applied Microbiology; Energy & Fuels SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels GA DF4PN UT WOS:000371331800014 ER PT J AU Hazen, TC Prince, RC Mahmoudi, N AF Hazen, Terry C. Prince, Roger C. Mahmoudi, Nagissa TI Marine Oil Biodegradation SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID DEEP-WATER-HORIZON; GULF-OF-MEXICO; HYDROCARBON-DEGRADING BACTERIA; MICROBIAL COMMUNITY RESPONSE; CRUDE-OIL; GEN. NOV.; AROMATIC-HYDROCARBONS; SEA BACTERIA; SP. NOV.; SPILL C1 [Hazen, Terry C.] Univ Tennessee, Ctr Environm Biotechnol, Bredesen Ctr,Genome Sci & Technology, Dept Civil & Environm Engn,Inst Secure & Sustaina, Knoxville, TN 37996 USA. [Hazen, Terry C.] Univ Tennessee, Ctr Environm Biotechnol, Bredesen Ctr,Genome Sci & Technology, Dept Microbiol,Inst Secure & Sustainable Environm, Knoxville, TN 37996 USA. [Hazen, Terry C.] Univ Tennessee, Ctr Environm Biotechnol, Bredesen Ctr,Genome Sci & Technology, Dept Earth & Planetary Sci,Inst Secure & Sustaina, Knoxville, TN 37996 USA. [Hazen, Terry C.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Prince, Roger C.] ExxonMobil Biomed Sci Inc, Annandale, NJ 08801 USA. [Mahmoudi, Nagissa] Univ Tennessee, Dept Civil & Environm Engn, Knoxville, TN 37996 USA. RP Hazen, TC (reprint author), Univ Tennessee, Ctr Environm Biotechnol, Bredesen Ctr,Genome Sci & Technology, Dept Civil & Environm Engn,Inst Secure & Sustaina, Knoxville, TN 37996 USA.; Hazen, TC (reprint author), Univ Tennessee, Ctr Environm Biotechnol, Bredesen Ctr,Genome Sci & Technology, Dept Microbiol,Inst Secure & Sustainable Environm, Knoxville, TN 37996 USA.; Hazen, TC (reprint author), Univ Tennessee, Ctr Environm Biotechnol, Bredesen Ctr,Genome Sci & Technology, Dept Earth & Planetary Sci,Inst Secure & Sustaina, Knoxville, TN 37996 USA.; Hazen, TC (reprint author), Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. EM tchazen@utk.edu RI Hazen, Terry/C-1076-2012; OI Hazen, Terry/0000-0002-2536-9993; Prince, Roger/0000-0002-5174-4216 FU American Petroleum Institute [2013-107396-2] FX T.H. was funded in part by the American Petroleum Institute via a contract (2013-107396-2) to the University of Tennessee. NR 71 TC 4 Z9 4 U1 15 U2 55 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0013-936X EI 1520-5851 J9 ENVIRON SCI TECHNOL JI Environ. Sci. Technol. PD MAR 1 PY 2016 VL 50 IS 5 BP 2121 EP 2129 DI 10.1021/acs.est.5b03333 PG 9 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA DF5DJ UT WOS:000371371700002 PM 26698270 ER PT J AU Rawson, J Prommer, H Siade, A Carr, J Berg, M Davis, JA Fendorf, S AF Rawson, Joey Prommer, Henning Siade, Adam Carr, Jackson Berg, Michael Davis, James A. Fendorf, Scott TI Numerical Modeling of Arsenic Mobility during Reductive Iron-Mineral Transformations SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID RED-RIVER FLOODPLAIN; WEST-BENGAL; MICROBIAL REDUCTION; FLOW CONDITIONS; GROUND-WATER; FERRIHYDRITE; MOBILIZATION; ADSORPTION; TRANSPORT; SEDIMENTS AB Millions of individuals worldwide are chronically exposed to hazardous concentrations of arsenic from contaminated drinking water. Despite massive efforts toward understanding the extent and underlying geochemical processes of the problem, numerical modeling and reliable predictions of future arsenic behavior remain a significant challenge. One of the key knowledge gaps concerns a refined understanding of the mechanisms that underlie arsenic mobilization, particularly under the onset of anaerobic conditions, and the quantification of the factors that affect this process. In this study, we focus on the development and testing of appropriate conceptual and numerical model approaches to represent and quantify the reductive dissolution of iron oxides, the concomitant release of sorbed arsenic, and the role of iron-mineral transformations. The initial model development in this study was guided by data and hypothesized processes from a previously reported,(1) well-controlled column experiment in which arsenic desorption from ferrihydrite coated sands by variable loads of organic carbon was investigated. Using the measured data as constraints, we provide a quantitative interpretation of the processes controlling arsenic mobility during the microbial reductive transformation of iron oxides. Our analysis suggests that the observed arsenic behavior is primarily controlled by a combination of reductive dissolution of ferrihydrite, arsenic incorporation into or co-precipitation with freshly transformed iron minerals, and partial arsenic redox transformations. C1 [Rawson, Joey; Prommer, Henning; Siade, Adam; Carr, Jackson] Univ Western Australia, Sch Earth & Environm, Perth, WA 6009, Australia. [Rawson, Joey; Prommer, Henning; Siade, Adam; Carr, Jackson] Natl Ctr Groundwater Res & Training, Adelaide, SA 5001, Australia. [Prommer, Henning] CSIRO Land & Water, Private Bag 5, Wembley, WA 6913, Australia. [Berg, Michael] Swiss Fed Inst Aquat Sci & Technol, Eawag, Ueberlandstr 133, CH-8600 Dubendorf, Switzerland. [Davis, James A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Fendorf, Scott] Stanford Univ, Earth Syst Sci Dept, Stanford, CA 94305 USA. RP Prommer, H (reprint author), Univ Western Australia, Sch Earth & Environm, Perth, WA 6009, Australia.; Prommer, H (reprint author), Natl Ctr Groundwater Res & Training, Adelaide, SA 5001, Australia.; Prommer, H (reprint author), CSIRO Land & Water, Private Bag 5, Wembley, WA 6913, Australia. EM Henning.Prommer@csiro.au RI Prommer, Henning/A-4555-2008; Siade, Adam/A-7222-2013; Davis, James/G-2788-2015; OI Prommer, Henning/0000-0002-8669-8184; Siade, Adam/0000-0003-3840-5874; Berg, Michael/0000-0002-7342-4061 FU U.S. National Science Foundation [EAR-0952019]; Australian Postgraduate Award; National Centre for Groundwater Research and Training (NCGRT); CSIRO Land and Water FX This contribution received valuable input from Jungho Park, Ming Wu, Ilka Wallis, Katherine Tufano, Ben Bostick, Jing Sun, and five anonymous reviewers. Support for S.F. was provided partially by the U.S. National Science Foundation (grant number EAR-0952019). Financial support was provided by an Australian Postgraduate Award, the National Centre for Groundwater Research and Training (NCGRT), and CSIRO Land and Water. Additionally, Dave Welter was extremely helpful in implementing the PEST++ YAMR run manager for this study. NR 59 TC 1 Z9 1 U1 24 U2 59 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0013-936X EI 1520-5851 J9 ENVIRON SCI TECHNOL JI Environ. Sci. Technol. PD MAR 1 PY 2016 VL 50 IS 5 BP 2459 EP 2467 DI 10.1021/acs.est.5b05956 PG 9 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA DF5DJ UT WOS:000371371700039 PM 26835553 ER PT J AU Cochran, RE Laskina, O Jayarathne, T Laskin, A Laskin, J Lin, P Sultana, C Lee, C Moore, KA Cappa, CD Bertram, TH Prather, KA Grassian, VH Stone, EA AF Cochran, Richard E. Laskina, Olga Jayarathne, Thilina Laskin, Alexander Laskin, Julia Lin, Peng Sultana, Camille Lee, Christopher Moore, Kathryn A. Cappa, Christopher D. Bertram, Timothy H. Prather, Kimberly A. Grassian, Vicki H. Stone, Elizabeth A. TI Analysis of Organic Anionic Surfactants in Fine and Coarse Fractions of Freshly Emitted Sea Spray Aerosol SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID RESOLUTION MASS-SPECTROMETRY; FATTY-ACID-COMPOSITION; MARINE AEROSOL; MOLECULAR CHARACTERIZATION; PARTICULATE MATTER; PARTICLES; OCEAN; MICROLAYER; WATER; SUBSTANCES AB The inclusion of organic compounds in freshly emitted sea spray aerosol (SSA) has been shown to be size-dependent, with an increasing organic fraction in smaller particles. Here we have used electrospray ionization-high resolution mass spectrometry in negative ion mode to identify organic compounds in nascent sea spray collected throughout a 25 day mesocosm experiment. Over 280 organic compounds from ten major homologous series were tentatively identified, including saturated (C-18-C-24) and unsaturated (C-12-C-22) fatty acids, fatty acid derivatives (including saturated oxo-fatty acids (C-5-C-18) and saturated hydroxy-fatty acids (C-5-C-18), organosulfates (C-2-C-7, C-12-C-17) and sulfonates (C-16-C-22). During the mesocosm, the distributions of molecules within some homologous series responded to variations among the levels of phytoplankton and bacteria in the seawater. The average molecular weight and carbon preference index of saturated fatty acids significantly decreased within fine SSA during the progression of the mesocosm, which was not observed in coarse SSA, sea-surface microlayer or in fresh seawater. This study helps to define the molecular composition of nascent SSA and biological processes in the ocean relate to SSA composition. C1 [Cochran, Richard E.; Laskina, Olga; Jayarathne, Thilina; Stone, Elizabeth A.] Univ Iowa, Dept Chem, Iowa City, IA 52242 USA. [Laskin, Alexander; Lin, Peng] Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab, Richland, WA 99354 USA. [Laskin, Julia] Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99354 USA. [Sultana, Camille; Lee, Christopher; Moore, Kathryn A.; Prather, Kimberly A.; Grassian, Vicki H.] Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA. [Lee, Christopher] Univ Calif Davis, Dept Civil & Environm Engn, Davis, CA 95616 USA. [Bertram, Timothy H.] Univ Wisconsin, Madison, WI 53706 USA. [Prather, Kimberly A.; Grassian, Vicki H.] Univ Calif San Diego, Scripps Inst Oceanog, La Jolla, CA 92093 USA. RP Stone, EA (reprint author), Univ Iowa, Dept Chem, Iowa City, IA 52242 USA.; Grassian, VH (reprint author), Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA.; Grassian, VH (reprint author), Univ Calif San Diego, Scripps Inst Oceanog, La Jolla, CA 92093 USA. EM vhgrassian@ucsd.edu; betsy-stone@uiowa.edu RI Lin, Peng/G-4867-2016; Laskin, Alexander/I-2574-2012; Laskin, Julia/H-9974-2012; Prather, Kimberly/A-3892-2008; OI Lin, Peng/0000-0002-3567-7017; Laskin, Alexander/0000-0002-7836-8417; Laskin, Julia/0000-0002-4533-9644; Prather, Kimberly/0000-0003-3048-9890; Cochran, Richard/0000-0002-0736-6529 FU National Science Foundation through the Centers of Chemical Innovation Program [CHE1305427]; U.S. DOE BER PNNL; U.S. DOE by Battelle Memorial Institute [DEAC06-76RL0 1830] FX This material is based upon work supported by the National Science Foundation through the Centers of Chemical Innovation Program under Grant CHE1305427. We thank Josh Cox, Matthew Pendergraft, Grace Irumva and Hosiana Abewe for their help during sample collection. We also acknowledge Josh Kettler and Zehra Khan for assistance in blank filter preparations. We also thank Jennifer Michaud for helpful discussion. The ESI-HRMS measurements were performed at the W.R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility located at PNNL, and sponsored by the U.S. DOE BER PNNL is operated for U.S. DOE by Battelle Memorial Institute under Contract No. DEAC06-76RL0 1830. NR 65 TC 9 Z9 9 U1 18 U2 63 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0013-936X EI 1520-5851 J9 ENVIRON SCI TECHNOL JI Environ. Sci. Technol. PD MAR 1 PY 2016 VL 50 IS 5 BP 2477 EP 2486 DI 10.1021/acs.est.5b04053 PG 10 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA DF5DJ UT WOS:000371371700041 PM 26828238 ER PT J AU Pidatala, VR Li, KF Sarkar, D Ramakrishna, W Datta, R AF Pidatala, Venkataramana R. Li, Kefeng Sarkar, Dibyendu Ramakrishna, Wusirika Datta, Rupali TI Identification of Biochemical Pathways Associated with Lead Tolerance and Detoxification in Chrysopogon zizanioides L. Nash (Vetiver) by Metabolic Profiling SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID CONTAMINATED RESIDENTIAL SOILS; MASS-SPECTROMETRY; STRESS RESPONSES; PLANT; PHYTOREMEDIATION; ACCUMULATION; INDUCTION; LEAVES; SITES; CELLS AB Lead (Pb) is a major urban pollutant, due to deteriorating lead-based paint in houses built before 1978. Phytoremediation is an inexpensive and effective technique for remediation of Pb-contaminated homes. Vetiver (Chrysopogon zizanioides), a noninvasive, fast-growing grass with high biomass, can tolerate and accumulate large quantities of Pb in its tissues. Lead is known to induce phytochelatins and antioxidative enzymes in vetiver; however, the overall impact of Pb stress on metabolic pathways of vetiver is unknown. In the current study, vetiver plants were treated with different concentrations of Pb in a hydroponic setup. Metabolites were extracted and analyzed using LC/MS/MS. Multivariate analysis of metabolites in both root and shoot tissue showed tremendous induction in key metabolic pathways including sugar metabolism, amino acid metabolism, and an increase in production of osmoprotectants, such as betaine and polyols, and metal-chelating organic acids. The data obtained provide a comprehensive insight into the overall stress response mechanisms in vetiver. C1 [Pidatala, Venkataramana R.; Ramakrishna, Wusirika; Datta, Rupali] Michigan Technol Univ, Dept Biol Sci, 1400 Townsend Dr, Houghton, MI 49931 USA. [Li, Kefeng] Univ Calif San Diego, Sch Med, San Diego, CA 92103 USA. [Sarkar, Dibyendu] Stevens Inst Technol, Dept Civil Environm & Ocean Engn, Hoboken, NJ 07030 USA. [Pidatala, Venkataramana R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Phys Biosci Div, Berkeley, CA 94720 USA. RP Datta, R (reprint author), Michigan Technol Univ, Dept Biol Sci, 1400 Townsend Dr, Houghton, MI 49931 USA. EM rupdatta@mtu.edu OI Datta, Rupali/0000-0002-4117-0511 FU U.S. Department of Housing and Urban Development-Lead Technical Studies Program; Sirom Scientific Solutions LLC; Biological Sciences Department of Michigan Tech. FX The authors thank the U.S. Department of Housing and Urban Development-Lead Technical Studies Program and Sirom Scientific Solutions LLC for financial support for the study. V.R.P. gratefully acknowledges the Biological Sciences Department of Michigan Tech. for financial support in the form of Teaching Assistantship. NR 46 TC 3 Z9 3 U1 6 U2 19 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0013-936X EI 1520-5851 J9 ENVIRON SCI TECHNOL JI Environ. Sci. Technol. PD MAR 1 PY 2016 VL 50 IS 5 BP 2530 EP 2537 DI 10.1021/acs.est.5b04725 PG 8 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA DF5DJ UT WOS:000371371700047 PM 26843403 ER PT J AU Park, DM Reed, DW Yung, MC Eslamimanesh, A Lencka, MM Anderko, A Fujita, Y Riman, RE Navrotsky, A Jiao, YQ AF Park, Dan M. Reed, David W. Yung, Mimi C. Eslamimanesh, Ali Lencka, Malgorzata M. Anderko, Andrzej Fujita, Yoshiko Riman, Richard E. Navrotsky, Alexandra Jiao, Yongqin TI Bioadsorption of Rare Earth Elements through Cell Surface Display of Lanthanide Binding Tags SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID SOLVENT ELECTROLYTE SYSTEMS; CAULOBACTER-CRESCENTUS; S-LAYER; ESCHERICHIA-COLI; SACCHAROMYCES-CEREVISIAE; METAL ADSORPTION; HIGH-AFFINITY; HEAVY-METALS; RECOVERY; PROTEIN AB With the increasing demand for rare earth elements (REEs) in many emerging clean energy technologies, there is an urgent need for the development of new approaches for efficient REE extraction and recovery. As a step toward this goal, we genetically engineered the aerobic bacterium Caulobacter crescentus for REE adsorption through high-density cell surface display of lanthanide binding tags (LBTs) on its S-layer. The LBT-displayed strains exhibited enhanced adsorption of REEs compared to cells lacking LBT, high specificity for REEs, and an adsorption preference for REEs with small atomic radii. Adsorbed Tb3+ could be effectively recovered using citrate, consistent with thermodynamic speciation calculations that predicted strong complexation of Tb3+ by citrate. No reduction in Tb3+ adsorption capacity was observed following citrate elution, enabling consecutive adsorption/desorption cycles. The LBT-displayed strain was effective for extracting REEs from the acid leachate of core samples collected at a prospective rare earth mine. Our collective results demonstrate a rapid, efficient, and reversible process for REE adsorption with potential industrial application for REE enrichment and separation. C1 [Park, Dan M.; Yung, Mimi C.; Jiao, Yongqin] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 92550 USA. [Reed, David W.; Fujita, Yoshiko] Idaho Natl Lab, Idaho Falls, ID 83415 USA. [Eslamimanesh, Ali; Lencka, Malgorzata M.; Anderko, Andrzej] OLI Syst Inc, 240 Cedar Knolls Rd,Suite 301, Cedar Knolls, NJ 07927 USA. [Riman, Richard E.] Rutgers State Univ, Dept Mat Sci & Engn, 607 Taylor Rd, Piscataway, NJ 08855 USA. [Navrotsky, Alexandra] Univ Calif Davis, Peter A Rock Thermochem Lab, Davis, CA 95616 USA. [Navrotsky, Alexandra] Univ Calif Davis, NEAT ORU, Davis, CA 95616 USA. RP Jiao, YQ (reprint author), Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 92550 USA. EM Jiao1@llnl.gov RI Fujita, Yoshiko/S-2007-2016; Reed, David/C-3337-2017 OI Fujita, Yoshiko/0000-0002-4472-4102; Anderko, Andrzej/0000-0002-1522-4889; Yung, Mimi/0000-0003-0534-0728; Eslamimanesh, Ali/0000-0003-2555-4838; Reed, David/0000-0003-4877-776X FU Critical Materials Institute, an Energy Innovation Hub - U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office; U.S. Department of Energy by Lawrence Livermore National Laboratory [DEAC52-07NA27344 (LLNL-JRNL-679871)]; Idaho National Laboratory under DOE Idaho Operations Office [DE-AC07-05ID14517] FX We thank John Smit and Zhaohui Xu for generously providing strains. We thank Adrian Van Rythoven at Rare Earth Resources for providing sediment core samples from Bull Hill. This research is supported by the Critical Materials Institute, an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DEAC52-07NA27344 (LLNL-JRNL-679871) and by Idaho National Laboratory under DOE Idaho Operations Office Contract DE-AC07-05ID14517. NR 58 TC 4 Z9 4 U1 16 U2 50 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0013-936X EI 1520-5851 J9 ENVIRON SCI TECHNOL JI Environ. Sci. Technol. PD MAR 1 PY 2016 VL 50 IS 5 BP 2735 EP 2742 DI 10.1021/acs.est.5b06129 PG 8 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA DF5DJ UT WOS:000371371700071 PM 26836847 ER PT J AU Putnam, NH O'Connell, BL Stites, JC Rice, BJ Blanchette, M Calef, R Troll, CJ Fields, A Hartley, PD Sugnet, CW Haussler, D Rokhsar, DS Green, RE AF Putnam, Nicholas H. O'Connell, Brendan L. Stites, Jonathan C. Rice, Brandon J. Blanchette, Marco Calef, Robert Troll, Christopher J. Fields, Andrew Hartley, Paul D. Sugnet, Charles W. Haussler, David Rokhsar, Daniel S. Green, Richard E. TI Chromosome-scale shotgun assembly using an in vitro method for long-range linkage SO GENOME RESEARCH LA English DT Article ID HYBRID ERROR-CORRECTION; HUMAN GENOME; CHROMATIN INTERACTIONS; STRUCTURAL VARIATION; MAMMALIAN GENOMES; SEQUENCE DATA; ILLUMINA; CONTIGUITY AB Long-range and highly accurate de novo assembly from short-read data is one of the most pressing challenges in genomics. Recently, it has been shown that read pairs generated by proximity ligation of DNA in chromatin of living tissue can address this problem, dramatically increasing the scaffold contiguity of assemblies. Here, we describe a simpler approach ("Chicago") based on in vitro reconstituted chromatin. We generated two Chicago data sets with human DNA and developed a statistical model and a new software pipeline ("HiRise") that can identify poor quality joins and produce accurate, long-range sequence scaffolds. We used these to construct a highly accurate de novo assembly and scaffolding of a human genome with scaffold N50 of 20 Mbp. We also demonstrated the utility of Chicago for improving existing assemblies by reassembling and scaffolding the genome of the American alligator. With a single library and one lane of Illumina HiSeq sequencing, we increased the scaffold N50 of the American alligator from 508 kbp to 10 Mbp. C1 [Putnam, Nicholas H.; O'Connell, Brendan L.; Stites, Jonathan C.; Rice, Brandon J.; Blanchette, Marco; Calef, Robert; Troll, Christopher J.; Fields, Andrew; Hartley, Paul D.; Sugnet, Charles W.; Green, Richard E.] Dovetail Genom LLC, Santa Cruz, CA 95060 USA. [O'Connell, Brendan L.; Haussler, David; Green, Richard E.] Univ Calif Santa Cruz, Dept Biomol Engn, Santa Cruz, CA 95066 USA. [Haussler, David] Univ Calif Santa Cruz, Genom Inst, Santa Cruz, CA 95066 USA. [Haussler, David] Univ Calif Santa Cruz, Howard Hughes Med Inst, Santa Cruz, CA 95066 USA. [Rokhsar, Daniel S.] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA. [Rokhsar, Daniel S.] Joint Genome Inst, Dept Energy, Walnut Creek, CA 94598 USA. RP Green, RE (reprint author), Dovetail Genom LLC, Santa Cruz, CA 95060 USA.; Green, RE (reprint author), Univ Calif Santa Cruz, Dept Biomol Engn, Santa Cruz, CA 95066 USA. EM ed@soe.ucsc.edu RI Putnam, Nicholas/B-9968-2008 OI Putnam, Nicholas/0000-0002-1315-782X FU Howard Hughes Medical Institute; NHGRI NIH HHS [U54 HG007990] NR 37 TC 18 Z9 19 U1 9 U2 13 PU COLD SPRING HARBOR LAB PRESS, PUBLICATIONS DEPT PI COLD SPRING HARBOR PA 1 BUNGTOWN RD, COLD SPRING HARBOR, NY 11724 USA SN 1088-9051 EI 1549-5469 J9 GENOME RES JI Genome Res. PD MAR PY 2016 VL 26 IS 3 BP 342 EP 350 DI 10.1101/gr.193474.115 PG 9 WC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Genetics & Heredity SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Genetics & Heredity GA DF5EF UT WOS:000371373900006 PM 26848124 ER PT J AU Ward, JD Bowden, M Resch, CT Smith, S McNamara, BK Buck, EC Eiden, GC Duffin, AM AF Ward, Jesse D. Bowden, Mark Resch, C. Tom Smith, Steven McNamara, Bruce K. Buck, Edgar C. Eiden, Gregory C. Duffin, Andrew M. TI Identification of Uranyl Minerals Using Oxygen K-Edge X-Ray Absorption Spectroscopy SO GEOSTANDARDS AND GEOANALYTICAL RESEARCH LA English DT Article DE uranium; X-ray absorption spectroscopy; scanning transmission X-ray microscopy; nuclear forensics ID SPENT NUCLEAR-FUEL; CRYSTAL MORPHOLOGY; SHEET MINERALS; URANIUM; CHEMISTRY; CORROSION; IFEFFIT; RAMAN; PREDICTION; COMPLEXES AB Although most of the world's uranium exists as pitchblende or uraninite, this mineral can be weathered to a great variety of secondary uranium minerals, most containing the uranyl cation. Anthropogenic uranium compounds can also react in the environment, leading to spatial-chemical alterations that could be useful for nuclear forensics analyses. Soft X-ray absorption spectroscopy (XAS) has the advantages of being non-destructive, element-specific and sensitive to electronic and physical structure. The soft X-ray probe can also be focused to a spot size on the order of tens of nanometres, providing chemical information with high spatial resolution. However, before XAS can be applied at high spatial resolution, it is necessary to find spectroscopic signatures for a variety of uranium compounds in the soft X-ray spectral region. To that end, we collected the near edge X-ray absorption fine structure (NEXAFS) spectra of a variety of common uranyl-bearing minerals, including uranyl carbonates, oxyhydroxides, phosphates and silicates. We find that uranyl compounds can be distinguished by class (carbonate, oxyhydroxide, phosphate or silicate) based on their oxygen K-edge absorption spectra. This work establishes a database of reference spectra for future spatially resolved analyses. We proceed to show scanning X-ray transmission microscopy (STXM) data from a schoepite particle in the presence of an unknown contaminant. C1 [Ward, Jesse D.; Bowden, Mark; Resch, C. Tom; Smith, Steven; McNamara, Bruce K.; Buck, Edgar C.; Eiden, Gregory C.; Duffin, Andrew M.] Pacific NW Natl Lab, 902 Battelle Blvd, Richland, WA 99354 USA. RP Ward, JD (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd, Richland, WA 99354 USA. EM Jesse.Ward@pnnl.gov NR 61 TC 1 Z9 1 U1 8 U2 25 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1639-4488 EI 1751-908X J9 GEOSTAND GEOANAL RES JI Geostand. Geoanal. Res. PD MAR PY 2016 VL 40 IS 1 BP 135 EP 148 DI 10.1111/j.1751-908X.2015.00337.x PG 14 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA DF5YO UT WOS:000371429100008 ER PT J AU Sun, Y Piao, SL Huang, MT Ciais, P Zeng, ZZ Cheng, L Li, XR Zhang, XP Mao, JF Peng, SS Poulter, B Shi, XY Wang, XH Wang, YP Zeng, H AF Sun, Yan Piao, Shilong Huang, Mengtian Ciais, Philippe Zeng, Zhenzhong Cheng, Lei Li, Xiran Zhang, Xinping Mao, Jiafu Peng, Shushi Poulter, Benjamin Shi, Xiaoying Wang, Xuhui Wang, Ying-Ping Zeng, Hui TI Global patterns and climate drivers of water-use efficiency in terrestrial ecosystems deduced from satellite-based datasets and carbon cycle models SO GLOBAL ECOLOGY AND BIOGEOGRAPHY LA English DT Article DE Climate drivers; inherent water-use efficiency; process-based model; satellite-based datasets; transpiration-based water-use efficiency; water-use efficiency ID PLANT FUNCTIONAL TYPES; STOMATAL CONDUCTANCE; VEGETATION MODEL; EDDY COVARIANCE; BIOSPHERE MODEL; NITROGEN; MODIS; CO2; EVAPOTRANSPIRATION; CANOPY AB AimTo investigate how ecosystem water-use efficiency (WUE) varies spatially under different climate conditions, and how spatial variations in WUE differ from those of transpiration-based water-use efficiency (WUEt) and transpiration-based inherent water-use efficiency (IWUEt). LocationGlobal terrestrial ecosystems. MethodsWe investigated spatial patterns of WUE using two datasets of gross primary productivity (GPP) and evapotranspiration (ET) and four biosphere model estimates of GPP and ET. Spatial relationships between WUE and climate variables were further explored through regression analyses. ResultsGlobal WUE estimated by two satellite-based datasets is 1.90.1 and 1.8 +/- 0.6g C m(-2)mm(-1) lower than the simulations from four process-based models (2.0 +/- 0.3g C m(-2)mm(-1)) but comparable within the uncertainty of both approaches. In both satellite-based datasets and process models, precipitation is more strongly associated with spatial gradients of WUE for temperate and tropical regions, but temperature dominates north of 50 degrees N. WUE also increases with increasing solar radiation at high latitudes. The values of WUE from datasets and process-based models are systematically higher in wet regions (with higher GPP) than in dry regions. WUEt shows a lower precipitation sensitivity than WUE, which is contrary to leaf- and plant-level observations. IWUEt, the product of WUEt and water vapour deficit, is found to be rather conservative with spatially increasing precipitation, in agreement with leaf- and plant-level measurements. Main conclusionsWUE, WUEt and IWUEt produce different spatial relationships with climate variables. In dry ecosystems, water losses from evaporation from bare soil, uncorrelated with productivity, tend to make WUE lower than in wetter regions. Yet canopy conductance is intrinsically efficient in those ecosystems and maintains a higher IWUEt. This suggests that the responses of each component flux of evapotranspiration should be analysed separately when investigating regional gradients in WUE, its temporal variability and its trends. C1 [Sun, Yan; Piao, Shilong; Huang, Mengtian; Zeng, Zhenzhong; Li, Xiran; Zhang, Xinping; Peng, Shushi; Wang, Xuhui] Peking Univ, Sino French Inst Earth Syst Sci, Coll Urban & Environm Sci, Beijing 100871, Peoples R China. [Piao, Shilong] Chinese Acad Sci, Key Lab Alpine Ecol & Biodivers, Inst Tibetan Plateau Res, Beijing 100085, Peoples R China. [Piao, Shilong] Chinese Acad Sci, CAS Ctr Excellence Tibetan Plateau Earth Sci, Beijing 100085, Peoples R China. [Ciais, Philippe; Peng, Shushi] CEA, CNRS, UMR, LSCE,CE, Bat 709, F-91191 Gif Sur Yvette, France. [Cheng, Lei] CSIRO, Land & Water Flagship, GPO Box 1666, Canberra, ACT 2601, Australia. [Mao, Jiafu; Shi, Xiaoying] Oak Ridge Natl Lab, Div Environm Sci, Climate Change Sci Inst, POB 2008, Oak Ridge, TN 37831 USA. [Poulter, Benjamin] Montana State Univ, Dept Ecol, Inst Ecosyst, Bozeman, MT 59717 USA. [Wang, Ying-Ping] CSIRO, Ocean & Atmosphere Flagship, PMB 1, Aspendale, Vic 3195, Australia. [Zeng, Hui] Peking Univ, Shenzhen Grad Sch, Shenzhen 518055, Peoples R China. RP Piao, SL (reprint author), Peking Univ, Sino French Inst Earth Syst Sci, Coll Urban & Environm Sci, Beijing 100871, Peoples R China. EM slpiao@pku.edu.cn RI Mao, Jiafu/B-9689-2012; wang, yp/A-9765-2011; OI Mao, Jiafu/0000-0002-2050-7373; Poulter, Benjamin/0000-0002-9493-8600 FU National Natural Science Foundation of China [41530528]; National Basic Research Program of China [2013CB956303]; 111 Project [B14001]; National Youth Top-notch Talent Support Program in China; US Department of Energy (DOE), Office of Science, Biological and Environmental Research; DOE [DE-AC05-00OR22725] FX We sincerely acknowledge the contribution of the editor and two referees, whose constructive suggestions have significantly improved this manuscript from its earlier version. This study was supported by the National Natural Science Foundation of China (41530528), National Basic Research Program of China (2013CB956303), the 111 Project (B14001), and National Youth Top-notch Talent Support Program in China. Jiafu Mao and Xiaoying Shi's time and the CLM simulation are supported by the US Department of Energy (DOE), Office of Science, Biological and Environmental Research. Oak Ridge National Laboratory is managed by UT-BATTELLE for the DOE under contract DE-AC05-00OR22725. NR 67 TC 1 Z9 1 U1 19 U2 57 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1466-822X EI 1466-8238 J9 GLOBAL ECOL BIOGEOGR JI Glob. Ecol. Biogeogr. PD MAR PY 2016 VL 25 IS 3 BP 311 EP 323 DI 10.1111/geb.12411 PG 13 WC Ecology; Geography, Physical SC Environmental Sciences & Ecology; Physical Geography GA DF6AI UT WOS:000371436200006 ER PT J AU Dongarra, J Heroux, MA Luszczek, P AF Dongarra, Jack Heroux, Michael A. Luszczek, Piotr TI High-performance conjugate-gradient benchmark: A new metric for ranking high-performance computing systems SO INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS LA English DT Article DE Preconditioned conjugate gradient; multigrid smoothing; additive Schwarz; HPC benchmarking; validation and verification AB We describe a new high-performance conjugate-gradient (HPCG) benchmark. HPCG is composed of computations and data-access patterns commonly found in scientific applications. HPCG strives for a better correlation to existing codes from the computational science domain and to be representative of their performance. HPCG is meant to help drive the computer system design and implementation in directions that will better impact future performance improvement. C1 [Dongarra, Jack; Luszczek, Piotr] Univ Tennessee, Dept Elect Engn & Comp Sci, Knoxville, TN 37996 USA. [Dongarra, Jack] Univ Manchester, ORNL Sch Math, Oak Ridge Natl Lab, Comp Sci & Math Div, Manchester M13 9PL, Lancs, England. [Dongarra, Jack] Univ Manchester, Sch Comp Sci, Manchester M13 9PL, Lancs, England. [Heroux, Michael A.] Sandia Natl Labs, Scalable Algorithm Dept, POB 5800, Albuquerque, NM 87185 USA. RP Luszczek, P (reprint author), Univ Tennessee, 1122 Volunteer Blvd,St 203, Knoxville, TN 37996 USA. EM luszczek@eecs.utk.edu FU US Department of Energy [14-1589] FX The author(s) disclosed receipt of the following financial support for the research, authorship, and/or publication of this article: This work was supported by the US Department of Energy (grant number 14-1589). NR 26 TC 1 Z9 1 U1 2 U2 4 PU SAGE PUBLICATIONS LTD PI LONDON PA 1 OLIVERS YARD, 55 CITY ROAD, LONDON EC1Y 1SP, ENGLAND SN 1094-3420 EI 1741-2846 J9 INT J HIGH PERFORM C JI Int. J. High Perform. Comput. Appl. PD SPR PY 2016 VL 30 IS 1 SI SI BP 3 EP 10 DI 10.1177/1094342015593158 PG 8 WC Computer Science, Hardware & Architecture; Computer Science, Interdisciplinary Applications; Computer Science, Theory & Methods SC Computer Science GA DF4NO UT WOS:000371326000001 ER PT J AU Park, J Smelyanskiy, M Vaidyanathan, K Heinecke, A Kalamkar, DD Patwary, MMA Pirogov, V Dubey, P Liu, X Rosales, C Mazauric, C Daley, C AF Park, Jongsoo Smelyanskiy, Mikhail Vaidyanathan, Karthikeyan Heinecke, Alexander Kalamkar, Dhiraj D. Patwary, Md Mosotofa Ali Pirogov, Vadim Dubey, Pradeep Liu, Xing Rosales, Carlos Mazauric, Cyril Daley, Christopher TI Optimizations in a high-performance conjugate gradient benchmark for IA-based multi- and many-core processors SO INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS LA English DT Article DE High-performance conjugate gradient; HPCG; conjugate gradient; Xeon Phi; Gauss-Seidel; multi-grid; loop fusion; directed acyclic graph; task scheduling ID ICCG; MULTIPROCESSOR; COMPUTERS AB This paper presents optimizations in a high-performance conjugate gradient benchmark (HPCG) for multi-core Intel((R)) Xeon((R)) processors and many-core Xeon Phi coprocessors. Without careful optimization, the HPCG benchmark under-utilizes the compute resources available in modern processors due to its low arithmetic intensity and challenges in parallelizing the Gauss-Seidel smoother (GS). Our optimized implementation fuses GS with sparse matrix vector multiplication (SpMV) to address the low arithmetic intensity, overcoming the performance otherwise bound by memory bandwidth. This fusion optimization is progressively more effective in newer generation Xeon processors, demonstrating the usefulness of their larger caches for sparse matrix operations: Sandy Bridge, Ivy Bridge, and Haswell processors achieve 93%, 99%, and 103%, respectively, of the ideal performance with a constraint that matrices are streamed from memory. Our implementation also parallelizes GS using fine-grain level-scheduling, a method that has been believed not to scale with many cores. Our GS implementation scales with 60 cores in Xeon Phi coprocessors, for the finest level of the multi-grid pre-conditioner. At the coarser levels, we address the limited parallelism using block multi-color re-ordering, achieving 21 GFLOPS with one Xeon Phi coprocessor. These optimizations distinguish our HPCG implementation from the others that stream most of the data from main memory and rely on multi-color re-ordering for parallelism. Our optimized implementation has been evaluated in clusters with various configurations, and we find that low-diameter high-radix network topologies such as Dragonfly realize high parallelization efficiencies because of fast all-reduce collectives. In addition, we demonstrate that our optimizations not only benefit the HPCG dataset, which is based on a structured 3D grid, but also a wide range of unstructured matrices. C1 [Park, Jongsoo; Smelyanskiy, Mikhail; Heinecke, Alexander; Patwary, Md Mosotofa Ali; Dubey, Pradeep] Intel Corp, Parallel Comp Lab, 2200 Mission Coll Blvd, Santa Clara, CA 95051 USA. [Vaidyanathan, Karthikeyan; Kalamkar, Dhiraj D.] Intel Corp, Parallel Comp Lab, Bangalore, Karnataka, India. [Pirogov, Vadim] Intel Corp, Software & Serv Grp, Moscow, Russia. [Liu, Xing] IBM Res, TJ Watson Res Ctr, Richmond, VA USA. [Rosales, Carlos] Univ Texas Austin, Texas Adv Comp Ctr, Austin, TX 78712 USA. [Mazauric, Cyril] Applicat & Performance Team, Bull, France. [Daley, Christopher] Lawrence Berkeley Natl Lab, Natl Energy Res Sci Comp Ctr, Lawrence, KS USA. RP Park, J (reprint author), Intel Corp, Parallel Comp Lab, 2200 Mission Coll Blvd, Santa Clara, CA 95051 USA. EM jongsoo.park@intel.com FU Office of Science of the US Department of Energy [DE-AC02-05CH11231] FX The author(s) disclosed receipt of the following financial support for the research, authorship, and/or publication of this article: This research used resources from the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy (grant number DE-AC02-05CH11231). NR 38 TC 0 Z9 0 U1 2 U2 3 PU SAGE PUBLICATIONS LTD PI LONDON PA 1 OLIVERS YARD, 55 CITY ROAD, LONDON EC1Y 1SP, ENGLAND SN 1094-3420 EI 1741-2846 J9 INT J HIGH PERFORM C JI Int. J. High Perform. Comput. Appl. PD SPR PY 2016 VL 30 IS 1 SI SI BP 11 EP 27 DI 10.1177/1094342015593157 PG 17 WC Computer Science, Hardware & Architecture; Computer Science, Interdisciplinary Applications; Computer Science, Theory & Methods SC Computer Science GA DF4NO UT WOS:000371326000002 ER PT J AU Widener, PM Levy, S Ferreira, KB Hoefler, T AF Widener, Patrick M. Levy, Scott Ferreira, Kurt B. Hoefler, Torsten TI On noise and the performance benefit of nonblocking collectives SO INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS LA English DT Article DE HPC; collectives; nonblocking; resilience; checkpointing; simulation ID PARALLEL; SYSTEM AB Relaxed synchronization offers the potential for maintaining application scalability, by allowing many processes to make independent progress when some processes suffer delays. Yet the benefits of this approach for important parallel workloads have not been investigated in detail. In this paper, we use a validated simulation approach to explore the noise-mitigation effects of idealized nonblocking collectives, in workloads where these collectives are a major contributor to total execution time. Although nonblocking collectives are unlikely to provide significant noise mitigation to applications in the low operating system noise environments expected in next-generation high-performance computing systems, we show that they can potentially improve application runtime with respect to other noise types. C1 [Widener, Patrick M.; Ferreira, Kurt B.] Sandia Natl Labs, Ctr Res Comp, POB 5800,MS 1319, Albuquerque, NM 87185 USA. [Levy, Scott] Univ New Mexico, Dept Commun Sci, Albuquerque, NM 87131 USA. [Hoefler, Torsten] Swiss Fed Inst Technol, Dept Comp Sci, Zurich, Switzerland. RP Widener, PM (reprint author), Sandia Natl Labs, Ctr Res Comp, POB 5800,MS 1319, Albuquerque, NM 87185 USA. EM patrick.widener@sandia.gov FU US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly-owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 29 TC 0 Z9 0 U1 1 U2 1 PU SAGE PUBLICATIONS LTD PI LONDON PA 1 OLIVERS YARD, 55 CITY ROAD, LONDON EC1Y 1SP, ENGLAND SN 1094-3420 EI 1741-2846 J9 INT J HIGH PERFORM C JI Int. J. High Perform. Comput. Appl. PD SPR PY 2016 VL 30 IS 1 SI SI BP 121 EP 133 DI 10.1177/1094342015611952 PG 13 WC Computer Science, Hardware & Architecture; Computer Science, Interdisciplinary Applications; Computer Science, Theory & Methods SC Computer Science GA DF4NO UT WOS:000371326000009 ER PT J AU Sridharan, N Chaudhary, A Nandwana, P Babu, SS AF Sridharan, Niyanth Chaudhary, Anil Nandwana, Peeyush Babu, Sudarsanam Suresh TI Texture Evolution During Laser Direct Metal Deposition of Ti-6Al-4V SO JOM LA English DT Article ID ALPHA-PHASE TRANSFORMATION; VARIANT SELECTION; NEUTRON-DIFFRACTION; MELTED TI-6AL-4V; TITANIUM-ALLOY; BETA AB Titanium alloys are used in a wide variety of high-performance applications and hence the processing of titanium and the resulting microstructures after additive manufacturing has received significant attention. During additive manufacturing, the processing route involves the transition from a liquid to solid state. The addition of successive layers results in a complex microstructure due to solid-state transformations. The current study focuses on understanding the phase transformations and relate them to the transformation texture in Ti-6Al-4V to identify conditions leading to a strong alpha transformation texture. The as-deposited builds were characterized using optical microscopy and electron backscattered diffraction. The results showed columnar prior beta grains with a martensitic structure after the deposition of a single layer. On subsequent depositions, the martensitic microstructure decomposed to a colony and basketweave microstructure with a stronger transformation texture. The alpha texture with a colony and basketweave microstructure showed a stronger transformation texture as a result of variant selection. Thus, by controlling the cooling rate of the build from the beta transus, it is possible to control the alpha transformation texture. C1 [Sridharan, Niyanth; Babu, Sudarsanam Suresh] Univ Tennessee, Dept Mech Aerosp & Biomed Engn, Knoxville, TN 37996 USA. [Chaudhary, Anil] Appl Optimizat, 714 East Monument Ave,Suite 204, Dayton, OH 45402 USA. [Sridharan, Niyanth; Nandwana, Peeyush; Babu, Sudarsanam Suresh] Oak Ridge Natl Lab, Mfg Demonstrat Facil, Oak Ridge, TN 37831 USA. RP Sridharan, N (reprint author), Univ Tennessee, Dept Mech Aerosp & Biomed Engn, Knoxville, TN 37996 USA.; Sridharan, N (reprint author), Oak Ridge Natl Lab, Mfg Demonstrat Facil, Oak Ridge, TN 37831 USA. EM niyanth.sridharan@gmail.com OI Nandwana, Peeyush/0000-0002-5147-1668 FU US Navy Small Business Innovation Research program; U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office [DE-AC05-00OR22725]; UT-Battelle, LLC; U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program FX The authors would like to thank the US Navy Small Business Innovation Research program for financial support. This Research was sponsored 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. This research at the Oak Ridge National Laboratory's High Temperature Materials Laboratory was sponsored by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program. NR 21 TC 1 Z9 1 U1 24 U2 41 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 2016 VL 68 IS 3 BP 772 EP 777 DI 10.1007/s11837-015-1797-6 PG 6 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA DF4BK UT WOS:000371292100008 ER PT J AU Zaeem, MA Clarke, AJ AF Zaeem, Mohsen Asle Clarke, Amy J. TI Rapid Solidification and Phase Transformations in Additive Manufactured Materials SO JOM LA English DT Editorial Material C1 [Zaeem, Mohsen Asle] Missouri Univ Sci & Engn, Dept Mat Sci & Engn, Rolla, MO 65401 USA. [Clarke, Amy J.] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA. RP Zaeem, MA (reprint author), Missouri Univ Sci & Engn, Dept Mat Sci & Engn, Rolla, MO 65401 USA.; Clarke, AJ (reprint author), Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA. EM zaeem@mst.edu; aclarke@lanl.gov NR 1 TC 0 Z9 0 U1 4 U2 11 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 2016 VL 68 IS 3 BP 928 EP 929 DI 10.1007/s11837-016-1814-4 PG 2 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA DF4BK UT WOS:000371292100027 ER PT J AU McKeown, JT Zweiacker, K Liu, C Coughlin, DR Clarke, AJ Baldwin, JK Gibbs, JW Roehling, JD Imhoff, S Gibbs, PJ Tourret, D Wiezorek, JMK Campbell, GH AF McKeown, Joseph T. Zweiacker, Kai Liu, Can Coughlin, Daniel R. Clarke, Amy J. Baldwin, J. Kevin Gibbs, John W. Roehling, John D. Imhoff, Seth D. Gibbs, Paul J. Tourret, Damien Wiezorek, Joerg M. K. Campbell, Geoffrey H. TI Time-Resolved In Situ Measurements During Rapid Alloy Solidification: Experimental Insight for Additive Manufacturing SO JOM LA English DT Article ID AL-CU ALLOYS; TRANSMISSION ELECTRON-MICROSCOPE; MICROSTRUCTURE SELECTION MAP; BANDED STRUCTURE FORMATION; COPPER THIN-FILMS; COUPLED ZONE; LATERAL SOLIDIFICATION; MATERIALS SCIENCE; DENDRITIC GROWTH; EUTECTIC ALLOYS AB Additive manufacturing (AM) of metals and alloys is becoming a pervasive technology in both research and industrial environments, though significant challenges remain before widespread implementation of AM can be realized. In situ investigations of rapid alloy solidification with high spatial and temporal resolutions can provide unique experimental insight into microstructure evolution and kinetics that are relevant for AM processing. Hypoeutectic thin-film Al-Cu and Al-Si alloys were investigated using dynamic transmission electron microscopy to monitor pulsed-laser-induced rapid solidification across microsecond timescales. Solid-liquid interface velocities measured from time-resolved images revealed accelerating solidification fronts in both alloys. The observed microstructure evolution, solidification product, and presence of a morphological instability at the solid-liquid interface in the Al-4 at.%Cu alloy are related to the measured interface velocities and small differences in composition that affect the thermophysical properties of the alloys. These time-resolved in situ measurements can inform and validate predictive modeling efforts for AM. C1 [McKeown, Joseph T.; Roehling, John D.; Campbell, Geoffrey H.] Lawrence Livermore Natl Lab, Div Mat Sci, POB 5508, Livermore, CA 94550 USA. [Zweiacker, Kai; Liu, Can; Wiezorek, Joerg M. K.] Univ Pittsburgh, Dept Mech Engn & Mat Sci, Pittsburgh, PA 15261 USA. [Coughlin, Daniel R.; Clarke, Amy J.; Gibbs, John W.; Imhoff, Seth D.; Gibbs, Paul J.; Tourret, Damien] Los Alamos Natl Lab, Mat Sci & Technol Div, POB 1663, Los Alamos, NM 87545 USA. [Baldwin, J. Kevin] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, POB 1663, Los Alamos, NM 87545 USA. RP McKeown, JT (reprint author), Lawrence Livermore Natl Lab, Div Mat Sci, POB 5508, Livermore, CA 94550 USA. EM mckeown3@llnl.gov RI Tourret, Damien/B-2854-2017 OI Tourret, Damien/0000-0003-4574-7004 FU U.S. Department of Energy; Lawrence Livermore National Laboratory (LLNL) [DE-AC52-07NA27344]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Materials Science and Engineering [FWP SCW0974]; National Science Foundation, Division of Materials Research, Metals AMP; Metallic Nanostructures program [DMR 1105757]; U.S. Department of Energy by Los Alamos National Security, LLC [DE-AC52-06NA25396]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Materials Science and Engineering FX This work was performed under the auspices of the U.S. Department of Energy, by Lawrence Livermore National Laboratory (LLNL) under Contract No. DE-AC52-07NA27344. Activities and personnel at LLNL were supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Materials Science and Engineering under FWP SCW0974. Activities and personnel at the University of Pittsburgh received support from the National Science Foundation, Division of Materials Research, Metals & Metallic Nanostructures program through Grant No. DMR 1105757. Work at Los Alamos National Laboratory (LANL) was performed under the auspices of the U.S. Department of Energy by Los Alamos National Security, LLC, under Contract No. DE-AC52-06NA25396. Activities and personnel at LANL were supported by AJC's Early Career Award from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Materials Science and Engineering. DTEM sample preparation at LANL was performed at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy, Office of Science. NR 80 TC 3 Z9 3 U1 13 U2 27 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 2016 VL 68 IS 3 BP 985 EP 999 DI 10.1007/s11837-015-1793-x PG 15 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA DF4BK UT WOS:000371292100034 ER PT J AU Holesinger, TG Carpenter, JS Lienert, TJ Patterson, BM Papin, PA Swenson, H Cordes, NL AF Holesinger, T. G. Carpenter, J. S. Lienert, T. J. Patterson, B. M. Papin, P. A. Swenson, H. Cordes, N. L. TI Characterization of an Aluminum Alloy Hemispherical Shell Fabricated via Direct Metal Laser Melting SO JOM LA English DT Article ID MECHANICAL-PROPERTIES; MICROSTRUCTURE; COMPONENTS AB The ability of additive manufacturing to directly fabricate complex shapes provides characterization challenges for part qualification. The orientation of the microstructures produced by these processes will change relative to the surface normal of a complex part. In this work, the microscopy and x-ray tomography of an AlSi10Mg alloy hemispherical shell fabricated using powder bed metal additive manufacturing are used to illustrate some of these challenges. The shell was manufactured using an EOS M280 system in combination with EOS-specified powder and process parameters. The layer-by-layer process of building the shell with the powder bed additive manufacturing approach results in a position-dependent microstructure that continuously changes its orientation relative to the shell surface normal. X-ray tomography was utilized to examine the position-dependent size and distribution of porosity and surface roughness in the 98.6% dense part. Optical and electron microscopy were used to identify global and local position-dependent structures, grain morphologies, chemistry, and precipitate sizes and distributions. The rapid solidification processes within the fusion zone (FZ) after the laser transit results in a small dendrite size. Cell spacings taken from the structure in the middle of the FZ were used with published relationships to estimate a cooling rate of similar to 9 x 10(5) K/s. Uniformly-distributed, nanoscale Si precipitates were found within the primary alpha-Al grains. A thin, distinct boundary layer containing larger alpha-Al grains and extended regions of the nanocrystalline divorced eutectic material surrounds the FZ. Subtle differences in the composition between the latter layer and the interior of the FZ were noted with scanning transmission electron microscopy (STEM) spectral imaging. C1 [Holesinger, T. G.] Los Alamos Natl Lab, Mat Phys & Applicat Div, POB 1663, Los Alamos, NM 87545 USA. [Carpenter, J. S.; Lienert, T. J.; Patterson, B. M.; Papin, P. A.; Swenson, H.; Cordes, N. L.] Los Alamos Natl Lab, Mat Sci & Technol Div, POB 1663, Los Alamos, NM 87545 USA. RP Holesinger, TG (reprint author), Los Alamos Natl Lab, Mat Phys & Applicat Div, POB 1663, Los Alamos, NM 87545 USA. EM holesinger@lanl.gov OI Cordes, Nikolaus/0000-0003-3367-5592; Patterson, Brian/0000-0001-9244-7376; Carpenter, John/0000-0001-8821-043X FU National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396] FX 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. Electron microscopy was performed at the Los Alamos Electron Microscopy Laboratory. The authors gratefully acknowledge Steven J. Black for obtaining the hemispherical shell used in this study. The authors also acknowledge Bob Forsyth and Jim Foley for providing the macro-photographs of the hemispherical shell. NR 22 TC 1 Z9 1 U1 12 U2 35 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 2016 VL 68 IS 3 BP 1000 EP 1011 DI 10.1007/s11837-015-1798-5 PG 12 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA DF4BK UT WOS:000371292100035 ER PT J AU Kirka, MM Unocic, KA Raghavan, N Medina, F Dehoff, RR Babu, SS AF Kirka, M. M. Unocic, K. A. Raghavan, N. Medina, F. Dehoff, R. R. Babu, S. S. TI Microstructure Development in Electron Beam-Melted Inconel 718 and Associated Tensile Properties SO JOM LA English DT Article ID SUPERALLOY; PRECIPITATION; SOLIDIFICATION; HETEROGENEITY; ALLOY-718; PHASE AB During the electron beam melting (EBM) process, builds occur at temperatures in excess of 800A degrees C for nickel-base superalloys such as Inconel 718. When coupled with the temporal differences between the start and end of a build, a top-to-bottom microstructure gradient forms. Characterized in this study is a microstructure gradient and associated tensile property gradient common to all EBM Inconel 718 builds, the extent of which is dependent on build geometry and the specifics of a build's processing history. From the characteristic microstructure elements observed in EBM Inconel 718 material, the microstructure gradient can be classified into three distinct regions. Region 1 (top of a build) is comprised of a cored dendritic structure that includes carbides and Laves phase within the interdendritic regions. Region 2 is an intermediate transition zone characterized by a diffuse dendritic structure, dissolution of the Laves phase, and precipitation of needle networks within the interdendritic regions. The bulk structure (Region 3) is comprised of a columnar grain structure lacking dendritic characteristics with networks having precipitated within the grain interiors. Mechanically, at both 20A degrees C and 650A degrees C, the yield strength, ultimate tensile strength, and elongation at failure exhibit the general trend of increasing with increasing build height. C1 [Kirka, M. M.; Dehoff, R. R.; Babu, S. S.] Oak Ridge Natl Lab, Mfg Demonstrat Facil, Knoxville, TN 37932 USA. [Kirka, M. M.; Unocic, K. A.; Dehoff, R. R.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Raghavan, N.] Univ Tennessee, Bredesen Ctr Interdisciplinary Res, Knoxville, TN 37996 USA. [Medina, F.] Arcam AB, S-43137 Molndal, Sweden. [Babu, S. S.] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA. [Babu, S. S.] Univ Tennessee, Dept Mech Aerosp & Biomed Engn, Knoxville, TN 37996 USA. RP Kirka, MM (reprint author), Oak Ridge Natl Lab, Mfg Demonstrat Facil, Knoxville, TN 37932 USA.; Kirka, MM (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. EM kirkamm@ornl.gov RI Dehoff, Ryan/I-6735-2016 OI Dehoff, Ryan/0000-0001-9456-9633 FU US Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office [DE-AC05-00OR22725]; UT-Battelle, LLC FX This research is sponsored by the US Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office, under Contract DE-AC05-00OR22725 with UT-Battelle, LLC. The United States Government retains, and the publisher, by accepting the article for publication, acknowledges that the United States Government retains, a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. This research was performed, in part, using instrumentation provided by the Department of Energy, Office of Nuclear Energy, Fuel Cycle R&D Program and the Nuclear Science User Facilities. NR 40 TC 2 Z9 2 U1 13 U2 31 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 2016 VL 68 IS 3 BP 1012 EP 1020 DI 10.1007/s11837-016-1812-6 PG 9 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA DF4BK UT WOS:000371292100036 ER PT J AU Dufek, EJ Picker, M Petkovic, LM AF Dufek, Eric J. Picker, Michael Petkovic, Lucia M. TI Density impact on performance of composite Si/graphite electrodes SO JOURNAL OF APPLIED ELECTROCHEMISTRY LA English DT Article DE Silicon; Binder; Polyacrylate; Composite electrode; Li-ion battery ID LI-ION BATTERIES; FUNCTIONAL CONDUCTIVE POLYMER; HIGH-CAPACITY; NEGATIVE ELECTRODES; ANODES; BINDERS; POLYACRYLATE; ADDITIVES AB The ability of alkali-substituted binders for composite Si and graphite negative electrodes to minimize capacity fade for lithium ion batteries is investigated. Polymer films and electrodes are described and characterized by FTIR following immersion in electrolyte (1: 2 EC:DMC) for 24 h. FTIR analysis following electrode formation displayed similar alkali-ion-dependent shifts in peak location suggesting that changes in the vibrational structure of the binder are maintained after electrode formation. The Si and graphite composite electrodes prepared using the alkali-substituted polyacrylates were also exposed to electrochemical cycling and it has been found that the performance of the Na-substituted binder is superior to a comparable density K-substituted system. However, in comparing performance across many different electrode densities, attention needs to be placed on making comparisons at similar densities, as low-density electrodes tend to exhibit lower capacity fade over cycling. This is highlighted by a 6 % difference between a low-density K-substituted electrode and a high-density Na-substituted sample. This low variance between the two systems makes it difficult to quickly make a direct evaluation of binder performance unless electrode density is tightly controlled. C1 [Dufek, Eric J.] Idaho Natl Lab, Energy Storage & Transportat Syst, Idaho Falls, ID 83415 USA. [Picker, Michael] Montana State Univ, Dept Chem & Biol Engn, Bozeman, MT 59717 USA. [Petkovic, Lucia M.] Idaho Natl Lab, Biol & Chem Proc, Idaho Falls, ID 83415 USA. RP Dufek, EJ (reprint author), Idaho Natl Lab, Energy Storage & Transportat Syst, Idaho Falls, ID 83415 USA. EM eric.dufek@inl.gov RI Dufek, Eric/B-8847-2017 OI Dufek, Eric/0000-0003-4802-1997 FU INL Laboratory Directed Research and Development (LDRD) Program under Department of Energy Idaho Operations Office [13-027]; U.S. Department of Energy [DE-AC07-05ID14517] FX This work was supported through the INL Laboratory Directed Research and Development (LDRD) Program, Project 13-027, under Department of Energy Idaho Operations Office. This manuscript has been authored by Battelle Energy Alliance, LLC under Contract No. DE-AC07-05ID14517 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. NR 26 TC 1 Z9 1 U1 13 U2 45 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0021-891X EI 1572-8838 J9 J APPL ELECTROCHEM JI J. Appl. Electrochem. PD MAR PY 2016 VL 46 IS 3 BP 359 EP 367 DI 10.1007/s10800-016-0932-6 PG 9 WC Electrochemistry SC Electrochemistry GA DF6MI UT WOS:000371469400010 ER PT J AU Kumar, D Blaby-Haas, CE Merchant, SS Mains, RE King, SM Eipper, BA AF Kumar, Dhivya Blaby-Haas, Crysten E. Merchant, Sabeeha S. Mains, Richard E. King, Stephen M. Eipper, Betty A. TI Early eukaryotic origins for cilia-associated bioactive peptide-amidating activity SO JOURNAL OF CELL SCIENCE LA English DT Article DE Neuropeptide; Chlamydomonas; Amidation; Monooxygenase; Cuproenzyme; Axoneme ID PROTEIN-COUPLED-RECEPTORS; ALPHA-HYDROXYLATING MONOOXYGENASE; SECRETORY GRANULE; INTRAFLAGELLAR TRANSPORT; MOTILE CILIA; CHLAMYDOMONAS-REINHARDTII; NEUROENDOCRINE CELLS; PROCESSING ENZYME; NEUROPEPTIDE-Y; LOW-FREQUENCY AB Ciliary axonemes and basal bodies were present in the last eukaryotic common ancestor and play crucial roles in sensing and responding to environmental cues. Peptidergic signaling, generally considered a metazoan innovation, is essential for organismal development and homeostasis. Peptidylglycine alpha-amidating monooxygenase (PAM) is crucial for the last step of bioactive peptide biosynthesis. However, identification of a complete PAM-like gene in green algal genomes suggests ancient evolutionary roots for bioactive peptide signaling. We demonstrate that the Chlamydomonas reinhardtii PAM gene encodes an active peptide-amidating enzyme (CrPAM) that shares key structural and functional features with the mammalian enzyme, indicating that components of the peptide biosynthetic pathway predate multicellularity. In addition to its secretory pathway localization, CrPAM localizes to cilia and tightly associates with the axonemal superstructure, revealing a new axonemal enzyme activity. This localization pattern is conserved in mammals, with PAM present in both motile and immotile sensory cilia. The conserved ciliary localization of PAM adds to the known signaling capabilities of the eukaryotic cilium and provides a potential mechanistic link between peptidergic signaling and endocrine abnormalities commonly observed in ciliopathies. C1 [Kumar, Dhivya; King, Stephen M.; Eipper, Betty A.] Univ Connecticut, Ctr Hlth, Dept Mol Biol & Biophys, Farmington, CT 06030 USA. [Blaby-Haas, Crysten E.; Merchant, Sabeeha S.] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA. [Merchant, Sabeeha S.] Univ Calif Los Angeles, Inst Genom & Prote, Los Angeles, CA 90095 USA. [Mains, Richard E.; Eipper, Betty A.] Univ Connecticut, Ctr Hlth, Dept Neurosci, Farmington, CT 06030 USA. [Blaby-Haas, Crysten E.] Brookhaven Natl Lab, Dept Biol, Upton, NY 11973 USA. RP King, SM; Eipper, BA (reprint author), Univ Connecticut, Ctr Hlth, Dept Mol Biol & Biophys, Farmington, CT 06030 USA.; Eipper, BA (reprint author), Univ Connecticut, Ctr Hlth, Dept Neurosci, Farmington, CT 06030 USA. EM sking@uchc.edu; eipper@uchc.edu OI Blaby, Crysten/0000-0002-1583-1291 FU National Institutes of Health (NIH) [DK032949, GM051293, GM100753, GM042143] FX This work was supported by the National Institutes of Health (NIH) [grant numbers DK032949 to B.A.E., GM051293 to S.M.K., GM100753 to C.E.B.-H. and GM042143 to S.S.M.]. Deposited in PMC for release after 12 months. NR 79 TC 1 Z9 1 U1 1 U2 5 PU COMPANY OF BIOLOGISTS LTD PI CAMBRIDGE PA BIDDER BUILDING CAMBRIDGE COMMERCIAL PARK COWLEY RD, CAMBRIDGE CB4 4DL, CAMBS, ENGLAND SN 0021-9533 EI 1477-9137 J9 J CELL SCI JI J. Cell Sci. PD MAR 1 PY 2016 VL 129 IS 5 BP 943 EP 956 DI 10.1242/jcs.177410 PG 14 WC Cell Biology SC Cell Biology GA DF6AE UT WOS:000371435700008 PM 26787743 ER PT J AU Ren, F Menchhofer, P Kiggans, J Wang, H AF Ren, Fei Menchhofer, Paul Kiggans, James Wang, Hsin TI Development of Thermoelectric Fibers for Miniature Thermoelectric Devices SO JOURNAL OF ELECTRONIC MATERIALS LA English DT Article DE Thermoelectrics; powder processing; fiber; power generator; composite ID GENERATOR AB Miniature thermoelectric (TE) devices may be used in a variety of applications such as power sources of small sensors, temperature regulation of precision electronics, etc. Reducing the size of TE elements may also enable design of novel devices with unique form factor and higher device efficiency. Current industrial practice of fabricating TE devices usually involves mechanical removal processes that not only lead to material loss but also limit the geometry of the TE elements. In this project, we explored a powder-processing method for the fabrication of TE fibers with large length-to-area ratio, which could be potentially used for miniature TE devices. Powders were milled from Bi2Te3-based bulk materials and then mixed with a thermoplastic resin dissolved in an organic solvent. Through an extrusion process, flexible, continuous fibers with sub-millimeter diameters were formed. The polymer phase was then removed by sintering. Sintered fibers exhibited similar Seebeck coefficients to the bulk materials. However, their electrical resistivity was much higher, which might be related to the residual porosity and grain boundary contamination. Prototype miniature uni-couples fabricated from these fibers showed a linear I-V behavior and could generate millivolt voltages and output power in the nano-watt range. Further development of these TE fibers requires improvement in their electrical conductivities, which needs a better understanding of the causes that lead to the low conductivity in the sintered fibers. C1 [Ren, Fei] Temple Univ, Mech Engn, Philadelphia, PA 19122 USA. [Menchhofer, Paul; Kiggans, James; Wang, Hsin] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37830 USA. RP Ren, F (reprint author), Temple Univ, Mech Engn, Philadelphia, PA 19122 USA.; Wang, H (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37830 USA. EM renfei@temple.edu; wangh2@ornl.gov RI Wang, Hsin/A-1942-2013; Menchhofer, Paul/E-1529-2017; kiggans, james/E-1588-2017 OI Wang, Hsin/0000-0003-2426-9867; Menchhofer, Paul/0000-0001-9475-314X; kiggans, james/0000-0001-5056-665X FU ORNL Laboratory Directed Research and Development Seed Money Program, under DOE [DE-AC05-00OR22725]; UT-Battelle, LLC. FX The research was sponsored by the ORNL Laboratory Directed Research and Development Seed Money Program, under DOE contract DE-AC05-00OR22725 with UT-Battelle, LLC. NR 19 TC 1 Z9 1 U1 7 U2 26 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0361-5235 EI 1543-186X J9 J ELECTRON MATER JI J. Electron. Mater. PD MAR PY 2016 VL 45 IS 3 BP 1412 EP 1418 DI 10.1007/s11664-015-4050-8 PG 7 WC Engineering, Electrical & Electronic; Materials Science, Multidisciplinary; Physics, Applied SC Engineering; Materials Science; Physics GA DF2HO UT WOS:000371163400031 ER PT J AU Tsujii, N Meng, FQ Tsuchiya, K Maruyama, S Mori, T AF Tsujii, Naohito Meng, Fanqiang Tsuchiya, Koich Maruyama, Satofumi Mori, Takao TI Effect of Nanostructuring and High-Pressure Torsion Process on Thermal Conductivity of Carrier-Doped Chalcopyrite SO JOURNAL OF ELECTRONIC MATERIALS LA English DT Article DE Chalcopyrite; mineral-based material; nanostructuring; high-pressure torsion; spark plasma sintering; thermal conductivity ID THERMOELECTRIC PROPERTIES; MAGNETIC SEMICONDUCTOR; ENHANCEMENT AB Carrier-doped chalcopyrite (CuFeS2) has been shown to exhibit a high power factor exceeding 1 mW/K-2-m at room temperature. However, it has a relatively high thermal conductivity of 6 W/K-m in this temperature range. To reduce the thermal conductivity, nanostructuring by a ball-milling process and the high-pressure torsion (HPT) method have been applied to Zn0.03Cu0.97FeS2. While ball milling yielded a fine powder specimen with crystal grain size of about 20 nm, a subsequent synthesis process using spark plasma sintering at 720 K for 2 min caused crystal grain regrowth. The thermal conductivity of the ball-milled and spark-plasma-sintered sample was similar to that of a bulk sample above room temperature. The HPT-treated sample showed a significant drop in thermal conductivity over the entire temperature range. However, the electrical resistivity increased, resulting in a degradation of the overall thermoelectric performance. Annealing at 520 K after HPT was partly effective in recovering the electrical conductivity while retaining low thermal conductivity. C1 [Tsujii, Naohito; Meng, Fanqiang; Tsuchiya, Koich; Maruyama, Satofumi; Mori, Takao] Natl Inst Mat Sci, Tsukuba, Ibaraki 3050047, Japan. [Meng, Fanqiang] Iowa State Univ, Ames Lab, Ames, IA 50011 USA. RP Tsujii, N (reprint author), Natl Inst Mat Sci, Tsukuba, Ibaraki 3050047, Japan. EM tsujii.naohito@nims.go.jp RI Meng, Fanqiang/C-7211-2015; Tsujii, Naohito/H-2544-2011 OI Meng, Fanqiang/0000-0002-8677-8985; Tsujii, Naohito/0000-0002-6181-5911 FU Japan Society for the Promotion of Science (JSPS) [24550168, 15K05190] FX This work was supported by the Grant-in-Aid for Scientific Research 24550168 and 15K05190, from the Japan Society for the Promotion of Science (JSPS). N.T. thanks Namiko Onodera for help with sample synthesis and XRD measurements. NR 20 TC 1 Z9 1 U1 2 U2 12 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0361-5235 EI 1543-186X J9 J ELECTRON MATER JI J. Electron. Mater. PD MAR PY 2016 VL 45 IS 3 BP 1642 EP 1647 DI 10.1007/s11664-015-4147-0 PG 6 WC Engineering, Electrical & Electronic; Materials Science, Multidisciplinary; Physics, Applied SC Engineering; Materials Science; Physics GA DF2HO UT WOS:000371163400062 ER PT J AU Gunney, BTN Anderson, RW AF Gunney, Brian T. N. Anderson, Robert W. TI Advances in patch-based adaptive mesh refinement scalability SO JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING LA English DT Article DE Adaptive mesh refinement; Dynamic adaptivity; Scalable algorithm; Partitioning algorithm; Clustering algorithm; Data locality ID ALGORITHMS; GENERATION; EQUATIONS AB Patch-based structured adaptive mesh refinement (SAMR) is widely used for high-resolution simulations. Combined with modern supercomputers, it could provide simulations of unprecedented size and resolution. A persistent challenge for this combination has been managing dynamically adaptive meshes on more and more MPI tasks. The distributed mesh management scheme in SAMRAI has made some progress SAMR scalability, but early algorithms still had trouble scaling past the regime of 105 MPI tasks. This work provides two critical SAMR regridding algorithms, which are integrated into that scheme to ensure efficiency of the whole. The clustering algorithm is an extension of the tile-clustering approach, making it more flexible and efficient in both clustering and parallelism. The partitioner is a new algorithm designed to prevent the network congestion experienced by its predecessor. We evaluated performance using weak- and strong-scaling benchmarks designed to be difficult for dynamic adaptivity. Results show good scaling on up to 1.5M cores and 2M MPI tasks. Detailed timing diagnostics suggest scaling would continue well past that. (C) 2015 Elsevier Inc. All rights reserved. C1 [Gunney, Brian T. N.; Anderson, Robert W.] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, L-561, Livermore, CA 94550 USA. RP Gunney, BTN (reprint author), Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, L-561, Livermore, CA 94550 USA. EM gunney1@llnl.gov; anderson110@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 22 TC 0 Z9 0 U1 3 U2 4 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0743-7315 EI 1096-0848 J9 J PARALLEL DISTR COM JI J. Parallel Distrib. Comput. PD MAR PY 2016 VL 89 BP 65 EP 84 DI 10.1016/j.jpdc.2015.11.005 PG 20 WC Computer Science, Theory & Methods SC Computer Science GA DF3WY UT WOS:000371280300006 ER PT J AU Kim, I Kim, CH Choi, SH Ahn, JP Ahn, JH Kim, KW Cairns, EJ Ahn, HJ AF Kim, Icpyo Kim, Chang Hyeon Choi, Sun Hwa Ahn, Jae-Pyoung Ahn, Jou-Hyeon Kim, Ki-Won Cairns, Elton J. Ahn, Hyo-Jun TI A singular flexible cathode for room temperature sodium/sulfur battery SO JOURNAL OF POWER SOURCES LA English DT Article DE Electrospinning; Sulfurized polyacrylonitrile; Nanofiber web; Flexible electrode; Sulfur cathode; Sodium/sulfur battery ID RECHARGEABLE LITHIUM BATTERIES; SULFUR COMPOSITE CATHODE; LI-ION BATTERIES; PERFORMANCE; ELECTRONICS; PAPER; ELECTROLYTE; PROGRESS; DEVICES; CELLS AB This study introduces a new flexible cathode that contains no binder, conductive additive and current collector, but instead consists solely of a sulfurized polyacrylonitrile nanofiber (SPAN) web which is prepared by a simple pyrolysis process with low cost raw materials. This not only exhibits good electrochemical properties, but also a high flexibility, rollability, and bendability to 180 degrees without fracture. Its feasibility as a cathode for a low cost and flexible Na/S battery is subsequently evaluated on the basis that S, PAN, and Na are cheap materials. The SPAN web delivers a high first discharge capacity of 604 mAh g(-1) - electrode (1473 mAh g(-1) - sulfur) at 0.01 C based on sulfur content. In cycle performance at 0.1 C, a first discharge capacity of 342 mAh g(-1) - electrode is obtained and remains over 266 mAh g(-1) electrode after 200 cycles along with the coulombic efficiency near 100% from the second cycle. In terms of rate capability, it is shown to be capable of delivering a capacity of as high as 71 mAh g(-1) at 1 C. The reversible electrochemical reaction of the SPAN web with Na is related to a reversible bond between the C S and S S bonds of the SPAN web. (C) 2015 Elsevier B.V. All rights reserved. C1 [Kim, Icpyo; Kim, Ki-Won; Ahn, Hyo-Jun] Gyeongsang Natl Univ, Sch Mat Sci & Engn, RIGET, Jinju 660701, South Korea. [Kim, Chang Hyeon; Choi, Sun Hwa; Kim, Ki-Won; Ahn, Hyo-Jun] Gyeongsang Natl Univ, Dept Mat Engn & Convergence Technol, Jinju 660701, South Korea. [Ahn, Jae-Pyoung] KIST, Res Planning & Coordinat Div, Adv Anal Ctr, Seoul 136791, South Korea. [Ahn, Jou-Hyeon] Gyeongsang Natl Univ, Dept Chem & Biol Engn, Jinju 660701, South Korea. [Cairns, Elton J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. [Cairns, Elton J.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. RP Ahn, HJ (reprint author), Gyeongsang Natl Univ, Sch Mat Sci & Engn, RIGET, Jinju 660701, South Korea.; Ahn, HJ (reprint author), Gyeongsang Natl Univ, Dept Mat Engn & Convergence Technol, Jinju 660701, South Korea. EM ahj@gnu.ac.kr RI Cairns, Elton/E-8873-2012 OI Cairns, Elton/0000-0002-1179-7591 FU National Research Foundation of Korea (NRF) grant - Korea government (MEST) [2013R1A2A1A01015911] FX This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MEST) (No. 2013R1A2A1A01015911). NR 37 TC 4 Z9 4 U1 62 U2 165 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD MAR 1 PY 2016 VL 307 BP 31 EP 37 DI 10.1016/j.jpowsour.2015.12.035 PG 7 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA DE8KD UT WOS:000370884000005 ER PT J AU Wan, C Hu, MY Borodin, O Qian, JF Qin, ZH Zhang, JG Hu, JZ AF Wan, Chuan Hu, Mary Y. Borodin, Oleg Qian, Jiangfeng Qin, Zhaohai Zhang, Ji-Guang Hu, Jian Zhi TI Natural abundance O-17, Li-6 NMR and molecular modeling studies of the solvation structures of lithium bis(fluorosulfonyl)imide/1,2-dimethoxyethane liquid electrolytes SO JOURNAL OF POWER SOURCES LA English DT Article DE Natural abundance O-17 and Li-6 NMR; Molecular modeling studies; Electrolytes; Lithium bis(fluorosulfonyl)imide; 1,2-Dimethoxyethane; Solvation structure ID SOLID-STATE NMR; ION BATTERIES; SUPERCONCENTRATED ELECTROLYTES; TRANSPORT MECHANISM; DYNAMICS; SOLVENTS; METAL; LI+; SIMULATIONS; STABILITY AB Natural abundance O-17 and Li-6 NMR experiments, quantum chemistry and molecular dynamics studies were employed to investigate the solvation structures of Li+ at various concentrations of LiFSI in DME electrolytes. It was found that the chemical shifts of both O-17 and Li-6 changed with the concentration of LiFSI, indicating the changes of solvation structures with concentration. For the quantum chemistry calculations, the coordinated cluster LiFSI(DME)(2) forms at first, and its relative ratio increases with increasing LiFSI concentration to 1 M. Then the solvation structure LiFSI(DME) become the dominant component. As a result, the coordination of forming contact ion pairs between Li+ and FSI- ion increases, but the association between Li+ and DME molecule decreases. Furthermore, at LiFSI concentration of 4 M the solvation structures associated with Li+(FSI-)(2)(DME), Li-2(+)(FSI-)(DME)(4) and (LiFSI)(2)(DME)(3) become the dominant components. For the molecular dynamics simulation, with increasing concentration, the association between DME and Li+ decreases, and the coordinated number of FSI- increases, which is in perfect accord with the DFT results. (C) 2015 Published by Elsevier B.V. C1 [Wan, Chuan; Hu, Mary Y.; Qian, Jiangfeng; Zhang, Ji-Guang; Hu, Jian Zhi] Pacific NW Natl Lab, JCESR, Richland, WA 99354 USA. [Wan, Chuan; Qin, Zhaohai] China Agr Univ, Coll Sci, Beijing 100193, Peoples R China. [Borodin, Oleg] US Army, Electrochem Branch, Sensor & Electron Devices Directorate, Res Lab, Adelphi, MD 20783 USA. RP Hu, JZ (reprint author), Pacific NW Natl Lab, JCESR, Richland, WA 99354 USA. EM Jianzhi.Hu@pnnl.gov RI Hu, Jian Zhi/F-7126-2012; Wan, Chuan/I-4657-2016 OI Wan, Chuan/0000-0002-8226-7619 FU Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub - U.S. Department of Energy, Office of Science, Basic Energy Sciences (BES); U.S. Department of Energy's (DOE's) Office of Electricity Delivery and Energy Reliability [57558]; DOE's Office of Biological and Environmental Research (BER); Department of Energy [DE-AC05-76RLO1830] FX This work was supported as part of the Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences (BES). The NMR sample preparations were supported by the funding from the U.S. Department of Energy's (DOE's) Office of Electricity Delivery and Energy Reliability (OE) (under Contract No. 57558). The NMR, and computational studies were 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 (BER) and located at PNNL. PNNL is operated by Battelle for the Department of Energy under Contract DE-AC05-76RLO1830. NR 34 TC 3 Z9 3 U1 15 U2 38 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD MAR 1 PY 2016 VL 307 BP 231 EP 243 DI 10.1016/j.jpowsour.2015.12.120 PG 13 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA DE8KD UT WOS:000370884000030 ER PT J AU Kan, WH Lai, KY Huq, A Manthiram, A AF Kan, Wang Hay Lai, Ke-Yu Huq, Ashfia Manthiram, Arumugam TI Unravelling the low thermal expansion coefficient of cation-substituted YBaCo4O7+delta SO JOURNAL OF POWER SOURCES LA English DT Article DE Cation-substituted YBaCo4O7; Neutron diffraction; Thermal expansion coefficient ID OXIDE FUEL-CELLS; PHASE-STABILITY; ELECTRICAL-PROPERTIES; OXYGEN STOICHIOMETRY; CATHODE MATERIALS; IN-SITU; FE; CO; PEROVSKITES; DIFFRACTION AB With an aim to understand the origin of the low thermal expansion coefficients (TECs), cation substituted YBaCo4O7-type oxides have been investigated by in-situ neutron diffraction, bond valence sum (BVS), thermogravimetric analysis, and dilatometry. The compositions YBaCo3ZnO7+delta, Y(0.9)ln(0.1)BaCo(3)ZnO(7+delta), and Y(0.9)ln(0.1)BaCo(3)Zn(0.6)Fe(0.4)O(7+delta) were synthesized by solid-state reaction at 1200 degrees C. Rietveld refinement of the joint synchrotron X-ray and neutron diffraction data shows that the Zn and Fe dopants have different preferences to substitute the Co ions in the 6c and 2a sites. The bulk thermal-expansion coefficients of YBaCo3ZnO7+delta, Y(0.9)ln(0.1)BaCo(3)ZnO(7+delta), and Y(0.9)ln(0.1)BaCo(3)Zn(0.6)Fe(0.4)O(7+delta) are, respectively, 9.42, 9.76, and 9.06 x 10(-6) degrees C-1. Neutron diffraction data show that the low anisotropic TEC along the a-axis is the main contributor to the low bulk TECs. With the substitution of In, Zn, and Fe in Y(0.9)ln(0.1)BaCo(3)Zn(0.6)Fe(0.4)O(7+delta), the anisotropic and bulk TECs could be reduced to 8.94 and 9.06 x 10(-6) degrees C-1, respectively, mainly due to the suppression of the change in Co-O bond length in CoO4 polyhedra. The observed weight loss during heating is due to the loss of interstitial oxide ions, as revealed by neutron diffraction and BVS map. Y(0.9)ln(0.1)BaCo(3)Zn(0.6)Fe(0.4)O(7+delta) has the lowest area-specific cathodic polarization resistance of 0.14 Omega cm(2) (R-total/2) at 700 degrees C in air. (C) 2016 Elsevier B.V. All rights reserved. C1 [Kan, Wang Hay; Lai, Ke-Yu; Manthiram, Arumugam] Univ Texas Austin, Mat Sci & Engn Program, Electrochem Energy Lab, Austin, TX 78712 USA. [Huq, Ashfia] Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN USA. RP Manthiram, A (reprint author), Univ Texas Austin, Mat Sci & Engn Program, Electrochem Energy Lab, Austin, TX 78712 USA. EM jackkan.chem@gmail.com; keyulai@utexas.edu; huqa@ornl.gov; rmanth@mail.utexas.edu RI Huq, Ashfia/J-8772-2013 OI Huq, Ashfia/0000-0002-8445-9649 FU Welch Foundation [F-1254]; Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy; U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX The work was supported by the Welch Foundation Grant F-1254. The in-situ neutron diffraction measurement at the Powgen beamline at the Oak Ridge National Laboratory's (ORNL) Spallation Neutron Source (SNS) was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy. The authors appreciate the assistance from Drs. Melanie Kirkham and Pamela Whitfield at the POWGEN Instrument Team, SNS, ORNL, and Dr. Yubao Zhao for measuring the electron diffraction of our samples. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. NR 41 TC 3 Z9 3 U1 2 U2 8 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD MAR 1 PY 2016 VL 307 BP 454 EP 461 DI 10.1016/j.jpowsour.2016.01.017 PG 8 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA DE8KD UT WOS:000370884000055 ER PT J AU Wang, KL Cao, YH Wang, XM Castro, MA Luo, B Gu, ZR Liu, J Hoefelmeyer, JD Fan, QH AF Wang, Keliang Cao, Yuhe Wang, Xiaomin Castro, Maria Andrea Luo, Bing Gu, Zhengrong Liu, Jun Hoefelmeyer, James D. Fan, Qihua TI Rod-shape porous carbon derived from aniline modified lignin for symmetric supercapacitors SO JOURNAL OF POWER SOURCES LA English DT Article DE Rod-shape porous carbon; Lignin; Activation; Supercapacitor ID HIGH-PERFORMANCE SUPERCAPACITOR; HIGH-SURFACE-AREA; ACTIVATED CARBON; COMPOSITE ELECTRODES; GRAPHENE; POLYANILINE; NANOSHEETS; BIOMASS AB Rod-shape porous carbon was prepared from aniline modified lignin via KOH activation and used as electrode materials for supercapacitors. The specific surface area, pore size and shape could be modulated by the carbonization temperature, which significantly affected the electrochemical performance. Unique rod-shape carbon with massive pores and a high BET surface area of 2265 m(2) g(-1) were obtained at 700 degrees C in contrast to irregular morphology created at other carbonization temperatures. In 6 mol L-1 KOH electrolyte, a specific capacitance of 336 F g(-1), small resistance of 0.9 Omega and stable charge/discharge at current density of 1 A g(-1) after 1, 000 cycles were achieved using rod-shape porous carbon as electrodes in an electrical double layer capacitor. (C) 2016 Elsevier B.V. All rights reserved. C1 [Wang, Keliang; Cao, Yuhe; Wang, Xiaomin; Gu, Zhengrong] S Dakota State Univ, Agr & Biosyst Engn Dept, Brookings, SD 57007 USA. [Fan, Qihua] S Dakota State Univ, Elect Engn & Comp Sci Dept, Brookings, SD 57007 USA. [Castro, Maria Andrea] Univ Iowa, Dept Chem, Iowa City, IA 52242 USA. [Luo, Bing] Univ Minnesota, Characterizat Facil, Minneapolis, MN 55455 USA. [Liu, Jun] Pacific NW Natl Lab, Energy Proc & Mat Div, Richland, WA 99354 USA. [Hoefelmeyer, James D.] Univ S Dakota, Dept Chem, Vermillion, SD 57069 USA. RP Gu, ZR (reprint author), S Dakota State Univ, Agr & Biosyst Engn Dept, Brookings, SD 57007 USA.; Fan, QH (reprint author), S Dakota State Univ, Elect Engn & Comp Sci Dept, Brookings, SD 57007 USA. EM zhengrong.gu@sdstate.edu; qihua.fan@sdstate.edu FU "Development of high value carbon based adsorbents from thermochemically produced biochar" NSDA NIFA [2011-67009-20030]; NSF EPSCoR Track II Dakota BioCon center; NSF [1462389, CHE-0840507, 1536209]; NSF through MRSEC program FX This research was funded by the following projects: 1) "Development of high value carbon based adsorbents from thermochemically produced biochar" NSDA NIFA #2011-67009-20030; 2) NSF EPSCoR Track II Dakota BioCon center supported Mr. Wang Keliang for his PhD study; 3) The Characterization Facility, University of Minnesota, which receives partial support from NSF through the MRSEC program; 4) NSF award #1462389; 5) NSF CHE-0840507; and NSF award #1536209. NR 37 TC 5 Z9 5 U1 40 U2 140 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD MAR 1 PY 2016 VL 307 BP 462 EP 467 DI 10.1016/j.jpowsour.2016.01.008 PG 6 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA DE8KD UT WOS:000370884000056 ER PT J AU Kennouche, D Chen-Wiegart, YCK Riscoe, C Wang, J Barnett, SA AF Kennouche, David Chen-Wiegart, Yu-chen Karen Riscoe, Casey Wang, Jun Barnett, Scott A. TI Combined electrochemical and X-ray tomography study of the high temperature evolution of Nickel - Yttria Stabilized Zirconia solid oxide fuel cell anodes SO JOURNAL OF POWER SOURCES LA English DT Article DE Solid oxide fuel cell; Anode; Temperature evolution; Model; Three phase boundaries; Polarization resistance ID 3-DIMENSIONAL MICROSTRUCTURE; SOFC ELECTRODES; CERMET ANODES; DEGRADATION; QUANTIFICATION; IMPEDANCE; BOUNDARY; CATHODES AB Accelerated ageing of Ni-Yttria Stabilized Zirconia (YSZ) anode functional layers (AFLs) in solid oxide fuel cells (SOFCs) is carried out at 1000-1200 degrees C, the resulting morphological changes are investigated using transmission X-ray microscopy (TXM), and properties are characterized using electrochemical impedance spectroscopy (EIS). Prior to ageing, the as prepared NiO-YSZ AFLs are reduced to Ni-YSZ and then aged at 1100 degrees C for 100 h in order to eliminate early-stage morphological changes. Measured particle size and three phase boundary (TPB) density changes with ageing time and temperature are fit reasonably well using a power-law coarsening model. This model is also used in conjunction with an electrochemical model to predict changes in the anode charge-transfer polarization resistance. The models are used to make predictions of the structural and electrochemical performance evolution of these Ni-YSZ anodes, for cells operated long-term at normal (700-850 degrees C) operating temperatures. Additional experiments to verify the model predictions are suggested. (C) 2016 Elsevier B.V. All rights reserved. C1 [Kennouche, David; Riscoe, Casey; Barnett, Scott A.] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. [Chen-Wiegart, Yu-chen Karen; Wang, Jun] Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA. RP Barnett, SA (reprint author), Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. EM s-barnett@northwestern.edu RI Barnett, Scott/B-7502-2009; OI Riscoe, Casey/0000-0003-2196-3749 FU Global Climate and Energy Project at Stanford University Project [51922]; National Science Foundation [DMR-0907639, DMR-1506925]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX The authors gratefully acknowledge financial support from the Global Climate and Energy Project at Stanford University Project under award 51922 and the National Science Foundation under grant numbers DMR-0907639 and DMR-1506925. Use of the National Synchrotron Light Source, Brookhaven National Laboratory, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. NR 37 TC 3 Z9 3 U1 10 U2 36 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD MAR 1 PY 2016 VL 307 BP 604 EP 612 DI 10.1016/j.jpowsour.2015.12.126 PG 9 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA DE8KD UT WOS:000370884000073 ER PT J AU Rumaiz, AK Siddons, DP Deptuch, G Maj, P Kuczewski, AJ Carini, GA Narayanan, S Dufresne, EM Sandy, A Bradford, R Fluerasu, A Sutton, M AF Rumaiz, Abdul K. Siddons, D. Peter Deptuch, Grzegorz Maj, Piotr Kuczewski, Anthony J. Carini, Gabriella A. Narayanan, Suresh Dufresne, Eric M. Sandy, Alec Bradford, Robert Fluerasu, Andrei Sutton, Mark TI First experimental feasibility study of VIPIC: a custom-made detector for X-ray speckle measurements SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article DE VIPIC; XPCS; detectors ID PHOTON-CORRELATION SPECTROSCOPY; COLLOIDS; FLOW AB The Vertically Integrated Photon Imaging Chip (VIPIC) was custom-designed for X-ray photon correlation spectroscopy, an application in which occupancy per pixel is low but high time resolution is needed. VIPIC operates in a sparsified streaming mode in which each detected photon is immediately read out as a time-and position-stamped event. This event stream can be fed directly to an autocorrelation engine or accumulated to form a conventional image. The detector only delivers non-zero data (sparsified readout), greatly reducing the communications overhead typical of conventional frame-oriented detectors such as charge-coupled devices or conventional hybrid pixel detectors. This feature allows continuous acquisition of data with timescales from microseconds to hours. In this work VIPIC has been used to measure X-ray photon correlation spectroscopy data on polystyrene latex nano-colliodal suspensions in glycerol and on colloidal suspensions of silica spheres in water. Relaxation times of the nano-colloids have been measured for different temperatures. These results demonstrate that VIPIC can operate continuously in the microsecond time frame, while at the same time probing longer timescales. C1 [Rumaiz, Abdul K.; Siddons, D. Peter; Kuczewski, Anthony J.; Fluerasu, Andrei] Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA. [Deptuch, Grzegorz] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Maj, Piotr] AGH Univ Sci & Technol, Dept Metrol & Elect, PL-30059 Krakow, Poland. [Carini, Gabriella A.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Narayanan, Suresh; Dufresne, Eric M.; Sandy, Alec; Bradford, Robert] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Sutton, Mark] McGill Univ, Dept Phys, 3600 Univ St, Montreal, PQ H3A 2T8, Canada. RP Rumaiz, AK (reprint author), Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA. EM rumaiz@bnl.gov FU US Department of Energy (DOE) [DE-AC02-07CH11359]; US DOE [DE-AC02-06CH11357]; Brookhaven National Laboratory under DOE [DE-SC0012704] FX We acknowledge helpful assistance from John Weizeorick, David Kline and Tim Madden from the Detector group at APS, and from Scott Holm, Albert Dyer and Alpana Shenai from the ASIC group at Fermilab, and Tareque Aziz from the BNL detector group. Fermilab is supported by the US Department of Energy (DOE) under contract No. DE-AC02-07CH11359. Experiments were performed at beamline 8ID-I of the Advanced Photon Source. Use of the Advanced Photon Source, an Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory, was supported by the US DOE under contract No. DE-AC02-06CH11357. Partial support was also provided by Brookhaven National Laboratory under DOE contract DE-SC0012704. NR 16 TC 0 Z9 0 U1 5 U2 15 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 1600-5775 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD MAR PY 2016 VL 23 BP 404 EP 409 DI 10.1107/S1600577516000114 PN 2 PG 6 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA DF5JM UT WOS:000371387900004 PM 26917126 ER PT J AU Chubar, O Geloni, G Kocharyan, V Madsen, A Saldin, E Serkez, S Shvyd'ko, Y Sutter, J AF Chubar, Oleg Geloni, Gianluca Kocharyan, Vitali Madsen, Anders Saldin, Evgeni Serkez, Svitozar Shvyd'ko, Yuri Sutter, John TI Ultra-high-resolution inelastic X-ray scattering at high-repetition-rate self-seeded X-ray free-electron lasers SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article DE inelastic X-ray scattering; X-ray free-electron laser; X-ray optics ID MEV ENERGY RESOLUTION; EFFICIENCY; RADIATION; DYNAMICS; PHONONS; FELS AB Inelastic X-ray scattering (IXS) is an important tool for studies of equilibrium dynamics in condensed matter. A new spectrometer recently proposed for ultra-high-resolution IXS (UHRIX) has achieved 0.6 meVand 0.25 nm(-1) spectral and momentum-transfer resolutions, respectively. However, further improvements down to 0.1 meV and 0.02 nm(-1) are required to close the gap in energy-mentum space between high-and low-frequency probes. It is shown that this goal can be achieved by further optimizing the X-ray optics and by increasing the spectral flux of the incident X-ray pulses. UHRIX performs best at energies from 5 to 10 keV, where a combination of self-seeding and undulator tapering at the SASE-2 beamline of the European XFEL promises up to a 100-fold increase in average spectral flux compared with nominal SASE pulses at saturation, or three orders of magnitude more than what is possible with storage-ring-based radiation sources. Wave-optics calculations show that about 7 x 10(12) photons s(-1) in a 90 mu eV bandwidth can be achieved on the sample. This will provide unique new possibilities for dynamics studies by IXS. C1 Brookhaven Natl Lab, Natl Synchrotron Light Source 2, Upton, NY 11973 USA. European Xray Free Electron Laser, Albert Einstein Ring 19, D-22761 Hamburg, Germany. [Kocharyan, Vitali; Saldin, Evgeni; Serkez, Svitozar] DESY, D-22761 Hamburg, Germany. [Shvyd'ko, Yuri] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Sutter, John] Diamond Light Source Ltd, Didcot OX11 0DE, Oxon, England. RP Shvyd'ko, Y (reprint author), Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. EM shvydko@aps.anl.gov FU US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; US DOE Office of Science, Office of Basic Energy Sciences under SBIR [DE-SC0006284, DE-SC0011237] FX We are grateful to Massimo Altarelli for many useful discussions and support, and to Thomas Tschentscher, Serguei Molodtsov, Harald Sinn, Stephen Collins, Giulio Monaco, Alexei Sokolov, Kwang-Je Kim, Kawal Sawhney, Alexey Suvorov and Igor Zagorodnov for useful discussions and interest in this work. Work at the APS was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. The development of SRW code is supported in part by the US DOE Office of Science, Office of Basic Energy Sciences under SBIR awards DE-SC0006284 and DE-SC0011237. NR 57 TC 2 Z9 2 U1 3 U2 13 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 1600-5775 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD MAR PY 2016 VL 23 BP 410 EP 424 DI 10.1107/S1600577515024844 PN 2 PG 15 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA DF5JM UT WOS:000371387900005 PM 26917127 ER PT J AU Zohar, S Venugopalan, N Kissick, D Becker, M Xu, S Makarov, O Stepanov, S Ogata, C Sanishvili, R Fischetti, RF AF Zohar, S. Venugopalan, N. Kissick, D. Becker, M. Xu, S. Makarov, O. Stepanov, S. Ogata, C. Sanishvili, R. Fischetti, R. F. TI Rapid in situ X-ray position stabilization via extremum seeking feedback SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article DE extremum seeking; stabilization; feedback; X-rays ID MICRO-CRYSTALLOGRAPHY; BEAMLINE; DEFORMATION; DIFFRACTION; CORE AB X-ray beam stability is crucial for acquiring high-quality data at synchrotron beamline facilities. When the X-ray beam and defining apertures are of similar dimensions, small misalignments driven by position instabilities give rise to large intensity fluctuations. This problem is solved using extremum seeking feedback control (ESFC) for in situ vertical beam position stabilization. In this setup, the intensity spatial gradient required for ESFC is determined by phase comparison of intensity oscillations downstream from the sample with pre-existing vertical beam oscillations. This approach compensates for vertical position drift from all sources with position recovery times <6 s and intensity stability through a 5 mm aperture measured at 1.5% FWHM over a period of 8 hours. C1 [Zohar, S.; Venugopalan, N.; Kissick, D.; Becker, M.; Xu, S.; Makarov, O.; Stepanov, S.; Ogata, C.; Sanishvili, R.; Fischetti, R. F.] Argonne Natl Lab, Adv Photon Source, 9700 South Cass Ave,BLDG 436, Argonne, IL 60439 USA. RP Zohar, S (reprint author), Argonne Natl Lab, Adv Photon Source, 9700 South Cass Ave,BLDG 436, Argonne, IL 60439 USA. EM sioan@aps.anl.gov NR 30 TC 1 Z9 1 U1 1 U2 1 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 1600-5775 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD MAR PY 2016 VL 23 BP 443 EP 447 DI 10.1107/S1600577516000679 PN 2 PG 5 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA DF5JM UT WOS:000371387900009 PM 26917131 ER PT J AU Fukuto, M Yang, L Nykypanchuk, D Kuzmenko, I AF Fukuto, Masafumi Yang, Lin Nykypanchuk, Dmytro Kuzmenko, Ivan TI Transmission X-ray scattering as a probe for complex liquid-surface structures SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article DE transmission X-ray scattering; liquid surface scattering; SAXS; WAXS; air/water interface ID INTERFACES; MONOLAYERS; WATER; DIFFRACTION; CRYSTALLIZATION; NANOPARTICLES; TRANSITIONS; SYNCHROTRON; AMPHIPHILE; MOLECULES AB The need for functional materials calls for increasing complexity in self-assembly systems. As a result, the ability to probe both local structure and heterogeneities, such as phase-coexistence and domain morphologies, has become increasingly important to controlling self-assembly processes, including those at liquid surfaces. The traditional X-ray scattering methods for liquid surfaces, such as specular reflectivity and grazing-incidence diffraction, are not well suited to spatially resolving lateral heterogeneities due to large illuminated footprint. A possible alternative approach is to use scanning transmission X-ray scattering to simultaneously probe local intermolecular structures and heterogeneous domain morphologies on liquid surfaces. To test the feasibility of this approach, transmission small-and wide-angle X-ray scattering (TSAXS/TWAXS) studies of Langmuir films formed on water meniscus against a vertically immersed hydrophilic Si substrate were recently carried out. First-order diffraction rings were observed in TSAXS patterns from a monolayer of hexagonally packed gold nanoparticles and in TWAXS patterns from a monolayer of fluorinated fatty acids, both as a Langmuir monolayer on water meniscus and as a Langmuir-Blodgett monolayer on the substrate. The patterns taken at multiple spots have been analyzed to extract the shape of the meniscus surface and the ordered-monolayer coverage as a function of spot position. These results, together with continual improvement in the brightness and spot size of X-ray beams available at synchrotron facilities, support the possibility of using scanning-probe TSAXS/TWAXS to characterize heterogeneous structures at liquid surfaces. C1 [Fukuto, Masafumi; Yang, Lin] Brookhaven Natl Lab, Natl Synchrotron Light Source 2, Upton, NY 11973 USA. [Fukuto, Masafumi] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Nykypanchuk, Dmytro] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Kuzmenko, Ivan] Argonne Natl Lab, Adv Photon Source, Lemont, IL 60439 USA. RP Fukuto, M (reprint author), Brookhaven Natl Lab, Natl Synchrotron Light Source 2, Upton, NY 11973 USA.; Fukuto, M (reprint author), Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. EM fukuto@bnl.gov FU US Department of Energy, Basic Energy Sciences; Materials Sciences and Engineering Division, through the National Synchrotron Light Source II; Center for Functional Nanomaterials [DE-AC02-98CH10886, DE-SC0012704]; US Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886, DE-AC02-06CH11357]; US DOE Office of Science Facility, at Brookhaven National Laboratory [DE-SC0012704] FX The BNL contribution to this work was supported by the US Department of Energy, Basic Energy Sciences, by the Materials Sciences and Engineering Division (MF), through the National Synchrotron Light Source II (MF and LY), and through the Center for Functional Nanomaterials (DN), under contract No. DE-AC02-98CH10886 and DE-SC0012704. Use of the National Synchrotron Light Source was supported by the US Department of Energy, Office of Basic Energy Sciences, under contract No. DE-AC02-98CH10886. This research used resources of the Center for Functional Nanomaterials, which is a US DOE Office of Science Facility, at Brookhaven National Laboratory under contract No. DE-SC0012704. The work by IK and use of the Advanced Photon Source were supported by the US Department of Energy, Office of Basic Energy Sciences, under contract No. DE-AC02-06CH11357. NR 41 TC 0 Z9 0 U1 12 U2 23 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 1600-5775 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD MAR PY 2016 VL 23 BP 519 EP 531 DI 10.1107/S1600577515023103 PN 2 PG 13 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA DF5JM UT WOS:000371387900018 PM 26917140 ER PT J AU Schiener, A Seifert, S Magerl, A AF Schiener, Andreas Seifert, Soenke Magerl, Andreas TI The stopped-drop method: a novel setup for containment-free and time-resolved measurements SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article DE in situ; containment-free; millisecond time-resolved; sample environment; SAXS ID IN-SITU; SEMICONDUCTOR CLUSTERS; QUANTUM DOTS; GROWTH; NUCLEATION; NANOPARTICLES; SAXS AB A novel setup for containment-free time-resolved experiments at a free-hanging drop is reported. Within a dead-time of 100 ms a drop of mixed reactant solutions is formed and the time evolution of a reaction can be followed from thereon by various techniques. As an example, a small-angle X-ray scattering study on the formation mechanism of EDTA-stabilized CdS both at a synchrotron and a laboratory X-ray source is presented here. While the evolution can be followed with one drop only at a synchrotron source, a stroboscopic mode with many drops is preferable for the laboratory source. C1 [Schiener, Andreas; Magerl, Andreas] Univ Erlangen Nurnberg, Dept Phys, Staudtstr 3, D-91058 Erlangen, Germany. [Seifert, Soenke] Argonne Natl Lab, Xray Sci Div, 9700 S Cass Ave, Lemont, IL 60439 USA. RP Schiener, A (reprint author), Univ Erlangen Nurnberg, Dept Phys, Staudtstr 3, D-91058 Erlangen, Germany. EM andreas.schiener@fau.de FU German Research Foundation (DFG) [SPP1415]; Graduate School GRK [1896]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX We gratefully acknowledge funding by the German Research Foundation (DFG) through Priority Program SPP1415 and support by the Graduate School GRK 1896. Furthermore, we acknowledge Torben Schindler and Ella Schmidt for experimental support at the laboratory source in Erlangen, Heinz Amenitsch for experimental support at the Austrian SAXS beamline at ELETTRA, and the APS 12 ID beamline staff. This research used resources of the Advanced Photon Source, a US Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. NR 20 TC 1 Z9 1 U1 0 U2 6 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 1600-5775 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD MAR PY 2016 VL 23 BP 545 EP 550 DI 10.1107/S1600577515023826 PN 2 PG 6 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA DF5JM UT WOS:000371387900020 PM 26917142 ER PT J AU DiLullo, A Shirato, N Cummings, M Kersell, H Chang, H Rosenmann, D Miller, D Freeland, JW Hla, SW Rose, V AF DiLullo, Andrew Shirato, Nozomi Cummings, Marvin Kersell, Heath Chang, Hao Rosenmann, Daniel Miller, Dean Freeland, John W. Hla, Saw-Wai Rose, Volker TI Local X-ray magnetic circular dichroism study of Fe/Cu(111) using a tunneling smart tip SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article DE synchrotron X-ray scanning tunneling microscopy; smart tip; XMCD; chemical contrast ID SCANNING PROBE MICROSCOPY; SYNCHROTRON-RADIATION; SPECTROSCOPY; NANOSCALE AB Localized spectroscopy with simultaneous topographic, elemental and magnetic information is presented. A synchrotron X-ray scanning tunneling microscope has been employed for the local study of the X-ray magnetic circular dichroism at the Fe L-2,L-3-edges of a thin iron film grown on Cu(111). Polarization-dependent X-ray absorption spectra have been obtained through a tunneling smart tip that serves as a photoelectron detector. In contrast to conventional spin-polarized scanning tunneling microscopy, X-ray excitations provide magnetic contrast even with a non-magnetic tip. Intensity variations in the photoexcited tip current point to chemical variations within a single magnetic Fe domain. C1 [DiLullo, Andrew; Kersell, Heath; Rosenmann, Daniel; Miller, Dean; Hla, Saw-Wai; Rose, Volker] Argonne Natl Lab, Ctr Nanoscale Mat, Nanosci & Technol Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Shirato, Nozomi; Cummings, Marvin; Chang, Hao; Freeland, John W.; Rose, Volker] Argonne Natl Lab, Adv Photon Source, 9700 S Cass Ave, Argonne, IL 60439 USA. [Kersell, Heath; Chang, Hao; Hla, Saw-Wai] Ohio Univ, Nanoscale & Quantum Phenomena Inst, Dept Phys & Astron, Athens, OH 45701 USA. RP Rose, V (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, Nanosci & Technol Div, 9700 S Cass Ave, Argonne, IL 60439 USA.; Rose, V (reprint author), Argonne Natl Lab, Adv Photon Source, 9700 S Cass Ave, Argonne, IL 60439 USA. EM vrose@anl.gov RI Rose, Volker/B-1103-2008 OI Rose, Volker/0000-0002-9027-1052 FU Office of Science Early Career Research Program through the Division of Scientific User Facilities, Office of Basic Energy Sciences of the US Department of Energy [SC70705]; US Department of Energy Office of Science User Facility [DE-AC02-06CH11357]; US Department of Energy, Basic Energy Sciences [DE-FG02-02ER46012] FX This work was funded by the Office of Science Early Career Research Program through the Division of Scientific User Facilities, Office of Basic Energy Sciences of the US Department of Energy through Grant SC70705. This work was performed at the Advanced Photon Source and the Center for Nanoscale Materials, a US Department of Energy Office of Science User Facility under Contract No. DE-AC02-06CH11357. HK acknowledges the support from the US Department of Energy, Basic Energy Sciences Grant DE-FG02-02ER46012. NR 32 TC 1 Z9 1 U1 2 U2 15 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 1600-5775 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD MAR PY 2016 VL 23 BP 574 EP 578 DI 10.1107/S1600577515023383 PN 2 PG 5 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA DF5JM UT WOS:000371387900024 PM 26917146 ER PT J AU Yang, Y Fan, JW Leung, LR Zhao, C Li, ZQ Rosenfeld, D AF Yang, Yan Fan, Jiwen Leung, L. Ruby Zhao, Chun Li, Zhanqing Rosenfeld, Daniel TI Mechanisms Contributing to Suppressed Precipitation in Mt. Hua of Central China. Part I: Mountain Valley Circulation SO JOURNAL OF THE ATMOSPHERIC SCIENCES LA English DT Article ID PHASE OROGRAPHIC PRECIPITATION; DEEP CONVECTIVE CLOUDS; AIR-POLLUTION; AEROSOL IMPACTS; MICROPHYSICS PARAMETERIZATION; ANTHROPOGENIC AEROSOLS; CLIMATE MODELS; DUST; EMISSIONS; SENSITIVITY AB A significant reduction in precipitation in the past decades has been documented over many mountain ranges such as those in central and eastern China. Consistent with the increase of air pollution in these regions, it has been argued that the precipitation trend is linked to the aerosol microphysical effect on suppressing warm rain. Rigorous quantitative investigations on the reasons responsible for the precipitation reduction are lacking. In this study, an improved Weather Research and Forecasting (WRF) Model with online coupled chemistry (WRF-Chem) is applied and simulations are conducted at the convection-permitting scale to explore the major mechanisms governing changes in precipitation from orographic clouds in the Mt. Hua area in central China. It is found that anthropogenic pollution contributes to a ~40% reduction of precipitation over Mt. Hua during the 1-month summertime period. The reduction is mainly associated with precipitation events associated with valley-mountain circulation and a mesoscale cold-front event. In this paper (Part I), the mechanism leading to a significant reduction for the cases associated with valley-mountain circulation is scrutinized. It is found that the valley breeze is weakened by aerosols as a result of absorbing aerosol-induced warming aloft and cooling near the surface as a result of aerosol-radiation interaction (ARI). The weakened valley breeze and the reduced water vapor in the valley due to reduced evapotranspiration as a result of surface cooling significantly reduce the transport of water vapor from the valley to mountain and the relative humidity over the mountain, thus suppressing convection and precipitation in the mountain. C1 [Yang, Yan] Chinese Acad Meteorol Sci, Beijing, Peoples R China. [Yang, Yan] Univ Chinese Acad Sci, Coll Earth Sci, Beijing, Peoples R China. [Yang, Yan; Fan, Jiwen; Leung, L. Ruby; Zhao, Chun] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, POB 999,MSIN K9-30, Richland, WA 99352 USA. [Li, Zhanqing] Beijing Normal Univ, State Key Lab Earth Surface Proc & Resource Ecol, Beijing 100875, Peoples R China. [Li, Zhanqing] Beijing Normal Univ, Coll Global Change & Earth Syst Sci, Beijing 100875, Peoples R China. [Li, Zhanqing] Univ Maryland, Earth Syst Sci Interdisciplinary Ctr, College Pk, MD 20742 USA. [Li, Zhanqing] Univ Maryland, Dept Atmospher & Ocean Sci, College Pk, MD 20742 USA. [Rosenfeld, Daniel] Hebrew Univ Jerusalem, Inst Earth Sci, IL-91904 Jerusalem, Israel. RP Fan, JW (reprint author), Pacific NW Natl Lab, Atmospher Sci & Global Change Div, POB 999,MSIN K9-30, Richland, WA 99352 USA. EM jiwen.fan@pnnl.gov RI Rosenfeld, Daniel/F-6077-2016; Fan, Jiwen/E-9138-2011; Li, Zhanqing/F-4424-2010 OI Rosenfeld, Daniel/0000-0002-0784-7656; Li, Zhanqing/0000-0001-6737-382X FU U.S. Department of Energy (DOE) Office of Science Biological and Environmental Research as part of the Regional and Global Climate Modeling program (RGCM); Ministry of Science and Technology [2013CB955804]; DOE [DE-AC06-76RLO1830, DESC0007171]; NOAA [NA15NWS4680011]; NSF [AGS1534670] FX This study was supported by the U.S. Department of Energy (DOE) Office of Science Biological and Environmental Research as part of the Regional and Global Climate Modeling program (RGCM) and the Ministry of Science and Technology (2013CB955804). The Pacific Northwest National Laboratory (PNNL) is operated for the DOE by Battelle Memorial Institute under Contract DE-AC06-76RLO1830. ZI is also supported by DOE (DESC0007171), NOAA (NA15NWS4680011), and NSF (AGS1534670). The model simulations were performed using PNNL Institutional Computing. The model and observational data can be obtained by contacting Jiwen.Fan@pnnl.gov. NR 59 TC 2 Z9 2 U1 3 U2 13 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0022-4928 EI 1520-0469 J9 J ATMOS SCI JI J. Atmos. Sci. PD MAR PY 2016 VL 73 IS 3 BP 1351 EP 1366 DI 10.1175/JAS-D-15-0233.1 PG 16 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DE2ZM UT WOS:000370496600001 ER PT J AU Jankolovits, J Kusoglu, A Weber, AZ Van Dyk, A Bohling, J Roper, JA Radke, CJ Katz, A AF Jankolovits, Joseph Kusoglu, Ahmet Weber, Adam Z. Van Dyk, Antony Bohling, James Roper, John A., III Radke, Clayton J. Katz, Alexander TI Stable Aqueous Dispersions of Hydrophobically Modified Titanium Dioxide Pigments through Polyanion Adsorption: Synthesis, Characterization, and Application in Coatings SO LANGMUIR LA English DT Article ID POLYACRYLIC-ACID; CARBOXYMETHYL CELLULOSE; LIQUID-CHROMATOGRAPHY; POLY(ACRYLIC ACID); GLUCAN ADSORPTION; RECENT PROGRESS; SILICA; SURFACE; OXIDE; WATER AB Polyanion dispersants stabilize aqueous dispersions of hydrophilic (native) inorganic oxide particles, including pigments currently used in paints, which are used at an annual scale of 3 million metric tons. While obtaining stable aqueous dispersions of hydrophobically modified particles has been desired for the promise of improved film performance and water barrier properties, it has until now required either prohibitively complex polyanions, which represent a departure from conventional dispersants, or multistep syntheses based on hybrid-material constructs. Here, we demonstrate the aqueous dispersion of alkylsilane-capped inorganic oxide pigments with conventional polycarboxylate dispersants, such as carboxymethylcellulose (CMC) and polyacrylate, as well as a commercial anionic copolymer. Contact-angle measurements demonstrate that the hydrophobically modified pigments retain significant hydrophobic character even after adsorbing polyanion dispersants. CMC adsorption isotherms demonstrate 92% greater polyanion loading on trimethylsilyl modified hydrophobic particles relative to native oxide at pH 8. However, consistent with prior literature, hydrophobically modified silica particles adsorb polyanions very weakly under these conditions. These data suggest that Lewis acidic heteroatoms such as Al3+ sites on the pigment surface are necessary for polyanion adsorption. The adsorbed polyanions increase the dispersion stability and zeta potential of the particles. Based on particle sedimentation under centrifugal force, the hydrophobically modified pigments possess greater dispersion stability with polyanions than the corresponding native hydroxylated particles. The polyanions also assist in the aqueous wetting of the hydrophobic particles, facilitating the transition from a dry powder into an aqueous dispersion of primary particles using less agitation than the native hydroxylated pigment. The application of aqueous dispersions of hydrophobically modified oxide particles to waterborne coatings leads to films that display lower water uptake at high relative humidities and greater hydrophilic stain resistances. This improved film performance with hydrophobically modified pigments is the result of better association between latex polymer and pigment in the dry film. C1 [Jankolovits, Joseph; Radke, Clayton J.; Katz, Alexander] Univ Calif Berkeley, Dept Chem & Biomol Engn, 201 Gilman Hall, Berkeley, CA 94720 USA. [Kusoglu, Ahmet; Weber, Adam Z.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Energy Convers Grp, MS 70-108B,1 Cyclotron Rd, Berkeley, CA 94720 USA. [Van Dyk, Antony; Bohling, James] Dow Chem Co USA, Collegeville, PA 19426 USA. [Roper, John A., III] Dow Chem Co USA, Midland, MI 48674 USA. RP Katz, A (reprint author), Univ Calif Berkeley, Dept Chem & Biomol Engn, 201 Gilman Hall, Berkeley, CA 94720 USA. EM askatz@berkeley.edu OI Kusoglu, Ahmet/0000-0002-2761-1050 FU Assistant Secretary for Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office, of U.S. Department of Energy [DE-AC02-05CH11231]; Dow Chemical Company FX A.K. and A.Z.W. acknowledge support from the Assistant Secretary for Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office, of the U.S. Department of Energy under Contract DE-AC02-05CH11231. The authors are grateful to the Dow Chemical Company for support of this work. NR 65 TC 0 Z9 0 U1 20 U2 65 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0743-7463 J9 LANGMUIR JI Langmuir PD MAR 1 PY 2016 VL 32 IS 8 BP 1929 EP 1938 DI 10.1021/acs.langmuir.5b03718 PG 10 WC Chemistry, Multidisciplinary; Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA DF5DI UT WOS:000371371600001 PM 26788961 ER PT J AU Alazizi, A Draskovics, A Ramirez, G Erdemir, A Kim, SH AF Alazizi, Ala Draskovics, Andrew Ramirez, Giovanni Erdemir, Ali Kim, Seong H. TI Tribochemistry of Carbon Films in Oxygen and Humid Environments: Oxidative Wear and Galvanic Corrosion SO LANGMUIR LA English DT Article ID DIAMOND-LIKE CARBON; RUN-IN BEHAVIOR; WATER-VAPOR; SUPERLOW-FRICTION; RAMAN MICROSPECTROSCOPY; BOUNDARY LUBRICATION; MOLECULAR-STRUCTURE; AMORPHOUS-CARBON; IRON-OXIDES; SURFACE AB The effects of oxidation on wear of carbon/steel tribological interfaces were studied. When mechanical wear was small, the oxidation behavior of hydrogenated diamond-like carbon (H-DLC) and stainless steel (SS) sliding interface varied depending on the nature of the oxidizing environment. In dry air or oxygen, both H-DLC and SS wore readily. The wear debris of SS did not form iron oxide in dry air and oxygen. In humid nitrogen, however, the wear of H-DLC diminished with increasing humidity, and the SS surface showed mild wear and iron oxide debris accumulated around the sliding contact region. These results revealed that different tribochemical reactions occur in dry oxygen and humid environments. In the absence of water, oxygen oxidizes the H-DLC surface, making it susceptible to wear, creating debris, and inducing wear on both H-DLC and SS. In contrast, adsorbed water molecules at less than 40% RH act as a molecular lubricant of the oxidized DLC surface, while multiwater layers adsorbed at near-saturation act as electrolyte inducing electrochemical galvanic corrosion reactions on the SS surface. When hydrogen-free amorphous carbon (a-C) was used in tribo-tests, severe wear of the SS surface occurs, in addition to the tribochemical wear observed for H-DLC, due to the high hardness of the a-C film. C1 [Alazizi, Ala; Draskovics, Andrew; Kim, Seong H.] Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA. [Alazizi, Ala; Draskovics, Andrew; Kim, Seong H.] Penn State Univ, Mat Res Inst, University Pk, PA 16802 USA. [Ramirez, Giovanni; Erdemir, Ali] Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Kim, SH (reprint author), Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA.; Kim, SH (reprint author), Penn State Univ, Mat Res Inst, University Pk, PA 16802 USA. EM shkim@engr.psu.edu OI RAMIREZ, GIOVANNI/0000-0003-0985-1605 FU National Science Foundation [CMMI-1131128]; U.S. Department of Energy, Basic Energy Sciences, Office of Energy Efficiency and Renewable Energy [DE-AC02-06CH11357] FX This work was supported by the National Science Foundation (Grant CMMI-1131128). The authors acknowledge Dr. Osman L. Eryilmaz for preparing H-DLC samples for this study. G.R. and A.E. were supported by the U.S. Department of Energy, Basic Energy Sciences, Office of Energy Efficiency and Renewable Energy, under Contract #DE-AC02-06CH11357. NR 58 TC 3 Z9 3 U1 9 U2 18 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0743-7463 J9 LANGMUIR JI Langmuir PD MAR 1 PY 2016 VL 32 IS 8 BP 1996 EP 2004 DI 10.1021/acs.langmuir.5b04207 PG 9 WC Chemistry, Multidisciplinary; Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA DF5DI UT WOS:000371371600009 PM 26844949 ER PT J AU Maskey, S Lane, JMD Perahia, D Grest, GS AF Maskey, Sabina Lane, J. Matthew D. Perahia, Dvora Grest, Gary S. TI Structure of Rigid Polymers Confined to Nanoparticles: Molecular Dynamics Simulations Insight SO LANGMUIR LA English DT Article ID CONJUGATED-POLYMER; GOLD-NANOPARTICLE; SILICA NANOPARTICLES; BRUSHES; SURFACE; ADSORPTION; SCATTERING; INTERFACE; GELS AB Nanoparticles (NPs) grafted with organic layers form hybrids able to retain their unique properties through integration into the mesoscopic scale. The organic layer structure and response often determine the functionality of the hybrids on the mesoscopic length scale. Using molecular dynamics (MD) simulations, we probe the conformation of luminescent rigid polymers, dialkyl poly(p-phenylene ethynylene)s (PPE), end grafted onto a silica nanoparticle in different solvents as the molecular weights and polymer coverages are varied. We find that, in contrast to NP-grafted flexible polymers, the chains are fully extended independent of the solvent. In toluene and decane, which are good solvents, the grafted PPEs chains assume a similar conformation to that observed in dilute solutions. In water, which is a poor solvent for the PPEs, the polymer chains form one large duster but remain extended. The radial distribution of the chains around the core of the nanoparticle is homogeneous in good solvents, whereas in poor solvents clusters are formed independent of molecular weights and coverages. The clustering is distinctively different from the response of grafted flexible and semiflexible polymers. C1 [Maskey, Sabina; Perahia, Dvora] Clemson Univ, Dept Chem, Clemson, SC 29634 USA. [Lane, J. Matthew D.; Grest, Gary S.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Perahia, D (reprint author), Clemson Univ, Dept Chem, Clemson, SC 29634 USA.; Grest, GS (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM dperahi@g.clemson.edu; gsgrest@sandia.gov FU NSF [CHE-1308298]; Office of Science of the U.S. Department of Energy [DEAC02-05CH11231]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors gratefully acknowledge financial support from NSF Grant CHE-1308298. This work was made possible by advanced computational resources deployed and maintained by Clemson Computing and Information Technology. This research used resources obtained through the Advanced Scientific Computing Research (ASCR) Leadership Computing Challenge (ALCC) at the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U.S. Department of Energy under Contract DEAC02-05CH11231. Research was carried out in part, at the Center for Integrated Nanotechnologies, a U.S. Department of Energy, and Office of Basic Energy Sciences user facility. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. We thank Dr. Flint Pierce for his help on the orientation of polymer chains around the nanoparticle. NR 46 TC 2 Z9 2 U1 7 U2 40 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0743-7463 J9 LANGMUIR JI Langmuir PD MAR 1 PY 2016 VL 32 IS 8 BP 2102 EP 2109 DI 10.1021/acs.langmuir.5b04568 PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA DF5DI UT WOS:000371371600021 PM 26844821 ER PT J AU Economy, DR Mara, NA Schoeppner, RL Schultz, BM Unocic, RR Kennedy, MS AF Economy, D. Ross Mara, N. A. Schoeppner, R. L. Schultz, B. M. Unocic, R. R. Kennedy, M. S. TI Identifying Deformation and Strain Hardening Behaviors of Nanoscale Metallic Multilayers Through Nano-wear Testing SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE LA English DT Article ID MECHANICAL-PROPERTIES; THIN-FILMS; NANOLAMELLAR COMPOSITES; NANOLAYERED COMPOSITES; SPHERICAL INDENTATION; DETERMINING HARDNESS; AG/CU MULTILAYERS; SLIP TRANSMISSION; RESIDUAL-STRESS; STAINLESS-STEEL AB In complex loading conditions (e.g., sliding contact), mechanical properties, such as strain hardening and initial hardness, will dictate the long-term performance of materials systems. With this in mind, the strain hardening behaviors of Cu/Nb nanoscale metallic multilayer systems were examined by performing nanoindentation tests within nanoscratch wear boxes and undeformed regions (as-deposited). Both the architecture and substrate influence were examined by utilizing three different individual layer thicknesses (2, 20, and 100 nm) and two total film thicknesses (1 and 10 mu m). After nano-wear deformation, multilayer systems with thinner layers showed less volume loss as measured by laser scanning microscopy. Additionally, the hardness of the deformed regions significantly rose with respect to the as-deposited measurements, which further increased with greater wear loads. Strain hardening exponents for multilayers with thinner layers (2 and 20 nm, n approximate to 0.018 and n approximate to 0.022, respectively) were less than that determined for 100 nm systems (n approximate to 0.041). These results suggest that single-dislocation-based deformation mechanisms observed for the thinner systems limit the extent of achievable strain hardening. This conclusion indicates that impacts of both architecture strengthening and strain hardening must be considered to accurately predict multilayer performance during sliding contact across varying length scales. (C) The Minerals, Metals & Materials Society and ASM International 2016 C1 [Economy, D. Ross; Schultz, B. M.; Kennedy, M. S.] Clemson Univ, Dept Mat Sci & Engn, Clemson, SC 29634 USA. [Mara, N. A.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, POB 1663, Los Alamos, NM 87545 USA. [Mara, N. A.] Los Alamos Natl Lab, Inst Mat Sci, POB 1663, Los Alamos, NM 87545 USA. [Schoeppner, R. L.] Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA. [Unocic, R. R.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Kennedy, M. S.] Clemson Univ, Ctr Opt Mat Sci & Engn Technol, Clemson, SC 29634 USA. RP Economy, DR; Kennedy, MS (reprint author), Clemson Univ, Dept Mat Sci & Engn, Clemson, SC 29634 USA.; Kennedy, MS (reprint author), Clemson Univ, Ctr Opt Mat Sci & Engn Technol, Clemson, SC 29634 USA. EM deconom@g.clemson.edu; mskenne@clemson.edu FU National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396] FX 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. Electron microscopy was conducted as part of a user proposal at ORNL's Center for Nanophase Materials Sciences (CNMS), which is a DOE Office of Science User Facility. The authors wish to thank the assistance of Dr. M.J. Cordill (Erich Schmidt Institute of Materials Science), Dr. J.E. Harriss (Clemson University), Dr. L.V. Saraf (Clemson University), Dr. J.L. Sharp (Clemson University), and Mr. L. Kuhn (Hysitron Co.) for their helpful discussions and guidance. The authors also wish to thank Mr. J.K. Baldwin for his efforts in film deposition and Ms. D.W. Coffey for her efforts in FIB-S/TEM specimen preparation. In addition, the authors thank Mr. G. Kimball at Clemson University for editorial assistance. NR 69 TC 0 Z9 0 U1 3 U2 10 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1073-5623 EI 1543-1940 J9 METALL MATER TRANS A JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci. PD MAR PY 2016 VL 47A IS 3 BP 1083 EP 1095 DI 10.1007/s11661-015-3284-7 PG 13 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA DF4HI UT WOS:000371308200012 ER PT J AU Bober, DB Khalajhedayati, A Kumar, M Rupert, TJ AF Bober, David B. Khalajhedayati, Amirhossein Kumar, Mukul Rupert, Timothy J. TI Grain Boundary Character Distributions in Nanocrystalline Metals Produced by Different Processing Routes SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE LA English DT Article ID SCANNING-ELECTRON-MICROSCOPE; CORROSION BEHAVIOR; NANOSTRUCTURED MATERIALS; ELECTRODEPOSITED NICKEL; MECHANICAL-PROPERTIES; FCC METALS; ANNEALING TWINS; COPPER; MICROSTRUCTURE; SIZE AB Nanocrystalline materials are defined by their fine grain size, but details of the grain boundary character distribution should also be important. Grain boundary character distributions are reported for ball-milled, sputter-deposited, and electrodeposited Ni and Ni-based alloys, all with average grain sizes of similar to 20 nm, to study the influence of processing route. The two deposited materials had nearly identical grain boundary character distributions, both marked by a Sigma 3 length percentage of 23 to 25 pct. In contrast, the ball-milled material had only 3 pct Sigma 3-type grain boundaries and a large fraction of low-angle boundaries (16 pct), with the remainder being predominantly random high angle (73 pct). These grain boundary character measurements are connected to the physical events that control their respective processing routes. Consequences for material properties are also discussed with a focus on nanocrystalline corrosion. As a whole, the results presented here show that grain boundary character distribution, which has often been overlooked in nanocrystalline metals, can vary significantly and influence material properties in profound ways. (C) The Minerals, Metals & Materials Society and ASM International 2015 C1 [Bober, David B.; Rupert, Timothy J.] Univ Calif Irvine, Dept Mech & Aerosp Engn, Irvine, CA 92697 USA. [Bober, David B.; Kumar, Mukul] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Khalajhedayati, Amirhossein; Rupert, Timothy J.] Univ Calif Irvine, Dept Chem Engn & Mat Sci, Irvine, CA 92697 USA. RP Rupert, TJ (reprint author), Univ Calif Irvine, Dept Mech & Aerosp Engn, Irvine, CA 92697 USA.; Rupert, TJ (reprint author), Univ Calif Irvine, Dept Chem Engn & Mat Sci, Irvine, CA 92697 USA. EM trupert@uci.edu RI Rupert, Timothy/A-2508-2009 FU National Science Foundation through a CAREER Award [DMR-1255305]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Materials Science and Engineering [SCW0939]; Livermore Graduate Scholar Program at Lawrence Livermore National Laboratory FX We gratefully acknowledge support from the National Science Foundation through a CAREER Award No. DMR-1255305. This work was partly performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. D.B.B. and M.K. were supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Materials Science and Engineering under FWP# SCW0939. D.B.B. also acknowledges the support of the Livermore Graduate Scholar Program at Lawrence Livermore National Laboratory during part of this work. NR 88 TC 3 Z9 3 U1 7 U2 11 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1073-5623 EI 1543-1940 J9 METALL MATER TRANS A JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci. PD MAR PY 2016 VL 47A IS 3 BP 1389 EP 1403 DI 10.1007/s11661-015-3274-9 PG 15 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA DF4HI UT WOS:000371308200037 ER PT J AU Kurtz, S Atwater, H Rockett, A Buonassisi, T Honsberg, C Benner, J AF Kurtz, Sarah Atwater, Harry Rockett, Angus Buonassisi, Tonio Honsberg, Christiana Benner, John TI Solar research not finished SO NATURE PHOTONICS LA English DT Letter C1 [Kurtz, Sarah] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Atwater, Harry] CALTECH, Joint Ctr Artificial Photosynth, Pasadena, CA 91125 USA. [Rockett, Angus] Univ Illinois, Dept Mat Sci & Engn, 1304 W Green St, Urbana, IL 61801 USA. [Buonassisi, Tonio] MIT, Photovolta Res Lab, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Honsberg, Christiana] Quantum Energy & Sustainable Solar Energies Res C, 551 E Tyler Mall, Tempe, AZ 85287 USA. [Benner, John] Bay Area Photovolta Consortium, 476 Lomita Mall,McCullough Bldg 135, Stanford, CA 94305 USA. RP Kurtz, S (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM sarah.kurtz@nrel.gov OI Atwater, Harry/0000-0001-9435-0201 NR 5 TC 3 Z9 3 U1 7 U2 33 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1749-4885 EI 1749-4893 J9 NAT PHOTONICS JI Nat. Photonics PD MAR PY 2016 VL 10 IS 3 BP 141 EP 142 PG 3 WC Optics; Physics, Applied SC Optics; Physics GA DF3BO UT WOS:000371218900004 ER PT J AU Yuan, ZN Bai, L Sun, JC Georgescu, R Liu, J O'Donnell, ME Li, HL AF Yuan, Zuanning Bai, Lin Sun, Jingchuan Georgescu, Roxana Liu, Jun O'Donnell, Michael E. Li, Huilin TI Structure of the eukaryotic replicative CMG helicase suggests a pumpjack motion for translocation SO NATURE STRUCTURAL & MOLECULAR BIOLOGY LA English DT Article ID SINGLE-STRANDED-DNA; CLAMP LOADER COMPLEX; HUMAN GINS COMPLEX; CRYSTAL-STRUCTURE; FUNCTIONAL INSIGHTS; HEXAMERIC HELICASE; ATP HYDROLYSIS; ARCHAEAL MCM; MECHANISM; CDC45 AB The CMG helicase is composed of Cdc45, Mcm2-7 and GINS. Here we report the structure of the Saccharomyces cerevisiae CMG, determined by cryo-EM at a resolution of 3.7-4.8 angstrom. The structure reveals that GINS and Cdc45 scaffold the N tier of the helicase while enabling motion of the AAA+ C tier. CMG exists in two alternating conformations, compact and extended, thus suggesting that the helicase moves like an inchworm. The N-terminal regions of Mcm2-7, braced by Cdc45-GINS, form a rigid platform upon which the AAA+ C domains make longitudinal motions, nodding up and down like an oil-rig pumpjack attached to a stable platform. The Mcm ring is remodeled in CMG relative to the inactive Mcm2-7 double hexamer. The Mcm5 winged-helix domain is inserted into the central channel, thus blocking entry of double-stranded DNA and supporting a steric-exclusion DNA-unwinding model. C1 [Yuan, Zuanning; Li, Huilin] SUNY Stony Brook, Dept Biochem & Cell Biol, Stony Brook, NY 11794 USA. [Yuan, Zuanning; Bai, Lin; Sun, Jingchuan; Li, Huilin] Brookhaven Natl Lab, Dept Biol, Upton, NY 11973 USA. [Georgescu, Roxana; O'Donnell, Michael E.] Rockefeller Univ, DNA Replicat Lab, 1230 York Ave, New York, NY 10021 USA. [Georgescu, Roxana; O'Donnell, Michael E.] Rockefeller Univ, Howard Hughes Med Inst, New York, NY 10021 USA. [Liu, Jun] Univ Texas Med Sch Houston, Dept Pathol & Lab Med, Houston, TX USA. RP Li, HL (reprint author), SUNY Stony Brook, Dept Biochem & Cell Biol, Stony Brook, NY 11794 USA.; Li, HL (reprint author), Brookhaven Natl Lab, Dept Biol, Upton, NY 11973 USA.; O'Donnell, ME (reprint author), Rockefeller Univ, DNA Replicat Lab, 1230 York Ave, New York, NY 10021 USA.; O'Donnell, ME (reprint author), Rockefeller Univ, Howard Hughes Med Inst, New York, NY 10021 USA. EM odonnel@rockefeller.edu; hli@bnl.gov RI bai, lin/J-2502-2015; OI bai, lin/0000-0002-7535-7819; O'Donnell, Michael/0000-0001-9002-4214 FU US National Institutes of Health [GM111472, OD12272, GM115809]; Howard Hughes Medical Institute FX Cryo-EM data were collected on a Titan Krios I at the Howard Hughes Medical Institute, Janelia Farm. We also collected a cryo-EM data set on an FEI Polara with a K2 detector at the University of Texas Health Science Center. We thank the staff at these facilities for help with data collection. We also thank L. Pellegrini (University of Cambridge) for sharing the structure of human Cdc45 before publication. This work was funded by the US National Institutes of Health (GM111472 and OD12272 to H.L. and GM115809 to M.E.O'D.) and the Howard Hughes Medical Institute (M.E.O'D.). NR 52 TC 21 Z9 21 U1 2 U2 9 PU NATURE PUBLISHING GROUP PI NEW YORK PA 75 VARICK ST, 9TH FLR, NEW YORK, NY 10013-1917 USA SN 1545-9993 EI 1545-9985 J9 NAT STRUCT MOL BIOL JI Nat. Struct. Mol. Biol. PD MAR PY 2016 VL 23 IS 3 BP 217 EP 224 DI 10.1038/nsmb.3170 PG 8 WC Biochemistry & Molecular Biology; Biophysics; Cell Biology SC Biochemistry & Molecular Biology; Biophysics; Cell Biology GA DF6FY UT WOS:000371452500008 PM 26854665 ER PT J AU Baral, KK Aryal, NB Esteves-Macaluso, DA Thomas, CM Hellhund, J Lomsadze, R Kilcoyne, ALD Muller, A Schippers, S Phaneuf, RA AF Baral, K. K. Aryal, N. B. Esteves-Macaluso, D. A. Thomas, C. M. Hellhund, J. Lomsadze, R. Kilcoyne, A. L. D. Mueller, A. Schippers, S. Phaneuf, R. A. TI Photoionization and photofragmentation of the C-60(+) molecular ion SO PHYSICAL REVIEW A LA English DT Article ID C-2 FRAGMENTATION ENERGY; SUM-RULES; C-70; IONIZATION; FULLERENE; BUCKMINSTERFULLERENE; CLUSTERS AB Cross-section measurements are reported for single and double photoionization of C-60(+) ions in the photon energy range 18-150 eV accompanied by the loss of zero to seven pairs of carbon atoms, as well as for fragmentation without ionization resulting in loss of two to eight pairs of C atoms in the photon energy range 18-65 eV. Absolute measurements were performed by merging a beam of C-60(+) molecular ions with a beam of monochromatized synchrotron radiation. Product channels involving dissociation yielding smaller fullerene fragment ions account for nearly half of the total measured oscillator strength in this energy range. The sum of cross sections for the measured product channels is compared to a published calculation of the total photoabsorption cross section of neutral C-60 based on time-dependent density-functional theory. This comparison and an accounting of oscillator strengths indicate that with the exception of C-58(+), the most important product channels resulting from photoabsorption were accounted for in the experiment. Threshold energies for the successive removal of carbon atom pairs accompanying photoionization are also determined from the measurements. C1 [Baral, K. K.; Aryal, N. B.; Esteves-Macaluso, D. A.; Thomas, C. M.; Hellhund, J.; Lomsadze, R.; Phaneuf, R. A.] Univ Nevada, Dept Phys, Reno, NV 89557 USA. [Hellhund, J.; Mueller, A.; Schippers, S.] Univ Giessen, Inst Atom & Mol Phys, D-35392 Giessen, Germany. [Kilcoyne, A. L. D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, MS 7-100, Berkeley, CA 94720 USA. [Schippers, S.] Univ Giessen, Inst Phys 1, D-35392 Giessen, Germany. [Esteves-Macaluso, D. A.] Univ Montana, Dept Phys andAstron, Missoula, MT 59812 USA. [Lomsadze, R.] Tbilisi State Univ, Fac Exact & Nat Sci, Chavchavadze Ave 3, GE-0128 Tbilisi, Rep of Georgia. RP Phaneuf, RA (reprint author), Univ Nevada, Dept Phys, Reno, NV 89557 USA. EM phaneuf@unr.edu RI Muller, Alfred/A-3548-2009; Kilcoyne, David/I-1465-2013; Schippers, Stefan/A-7786-2008 OI Muller, Alfred/0000-0002-0030-6929; Schippers, Stefan/0000-0002-6166-7138 FU Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy [DE-FG02-03ER15424]; Office of Basic Energy Sciences, U.S. Department of Energy [DE-AC03-76SF0098]; Deutsche Forschungsgemeinschaft [Mu 1068/10, Mu 1068/22]; Fulbright Visiting Scholar Program; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX This research was supported by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy under Grant No. DE-FG02-03ER15424. Additional funding was provided by the Office of Basic Energy Sciences, U.S. Department of Energy under Contract No. DE-AC03-76SF0098 and by the Deutsche Forschungsgemeinschaft under Grants No. Mu 1068/10 and No. Mu 1068/22. R.L. acknowledges support from the Fulbright Visiting Scholar Program. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. We thank Dr. A. Verkhovtsev for providing the numerical data of the TDDFT calculations. NR 33 TC 3 Z9 3 U1 2 U2 8 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9926 EI 2469-9934 J9 PHYS REV A JI Phys. Rev. A PD MAR 1 PY 2016 VL 93 IS 3 AR 033401 DI 10.1103/PhysRevA.93.033401 PG 7 WC Optics; Physics, Atomic, Molecular & Chemical SC Optics; Physics GA DF5KH UT WOS:000371390100005 ER PT J AU Maharaj, AV Zhang, Y Ramshaw, BJ Kivelson, SA AF Maharaj, Akash V. Zhang, Yi Ramshaw, B. J. Kivelson, S. A. TI Quantum oscillations in a bilayer with broken mirror symmetry: A minimal model for YBa2Cu3O6+delta SO PHYSICAL REVIEW B LA English DT Article ID DENSITY-WAVE ORDER; T-C SUPERCONDUCTOR; FERMI-SURFACE; CHARGE ORDER; CUPRATE SUPERCONDUCTORS; UNDERDOPED YBA2CU3OY; ENERGY; HOLES; SPINS; STATE AB Using an exact numerical solution and semiclassical analysis, we investigate quantum oscillations (QOs) in a model of a bilayer system with an anisotropic (elliptical) electron pocket in each plane. Key features of QO experiments in the high temperature superconducting cuprate YBCO can be reproduced by such a model, in particular the pattern of oscillation frequencies (which reflect "magnetic breakdown" between the two pockets) and the polar and azimuthal angular dependence of the oscillation amplitudes. However, the requisite magnetic breakdown is possible only under the assumption that the horizontal mirror plane symmetry is spontaneously broken and that the bilayer tunneling t(perpendicular to) is substantially renormalized from its 'bare' value. Under the assumption that t(perpendicular to) = (Z) over tildet(perpendicular to)((0)), where (Z) over tilde is a measure of the quasiparticle weight, this suggests that (Z) over tilde less than or similar to 1/20. Detailed comparisons with new YBa2Cu3O6.58 QO data, taken over a very broad range of magnetic field, confirm specific predictions made by the breakdown scenario. C1 [Maharaj, Akash V.; Zhang, Yi; Kivelson, S. A.] Stanford Univ, Dept Phys, Stanford, CA 94305 USA. [Ramshaw, B. J.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RP Maharaj, AV (reprint author), Stanford Univ, Dept Phys, Stanford, CA 94305 USA. FU US Department of Energy, Office of Basic Energy Sciences [DE-AC02-76SF00515]; Stanford Institute for Theoretical Physics; US Department of Energy Office of Basic Energy Sciences "Science at 100 T"; National Science Foundation [DMR 1265593]; Department of Energy; State of Florida; NSF [DMR-1157490] FX We acknowledge extremely useful discussions with A. Damascelli, N. Harrison, G. Lonzarich, A. P. Mackenzie, C. Proust, S. Sebastian, L. Taillefer, and J. Tranquada. This work was supported in part by the US Department of Energy, Office of Basic Energy Sciences under Contract No. DE-AC02-76SF00515 (A.V.M.), Stanford Institute for Theoretical Physics (Y.Z.), the US Department of Energy Office of Basic Energy Sciences "Science at 100 T," (B.J.R.), and the National Science Foundation through Grant No. DMR 1265593 (S.A.K.). The National High Magnetic Field Laboratory facility is funded by the Department of Energy, the State of Florida, and the NSF under cooperative agreement DMR-1157490 (B.J.R). NR 63 TC 6 Z9 6 U1 1 U2 6 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD MAR 1 PY 2016 VL 93 IS 9 AR 094503 DI 10.1103/PhysRevB.93.094503 PG 15 WC Physics, Condensed Matter SC Physics GA DF5OJ UT WOS:000371401100004 ER PT J AU Schultz, PA AF Schultz, Peter A. TI Discriminating a deep gallium antisite defect from shallow acceptors in GaAs using supercell calculations SO PHYSICAL REVIEW B LA English DT Article ID PERIODIC BOUNDARY-CONDITIONS; ARSENIDE; BORON; SYSTEMS AB For the purposes of making reliable first-principles predictions of defect energies in semiconductors, it is crucial to distinguish between effective-mass-like defects, which cannot be treated accurately with existing supercell methods, and deep defects, for which density functional theory calculations can yield reliable predictions of defect energy levels. The gallium antisite defect Ga-As is often associated with the 78/203 meV shallow double acceptor in Ga-rich gallium arsenide. Within a conceptual framework of level patterns, analyses of structure and spin stabilization can be used within a supercell approach to distinguish localized deep defect states from shallow acceptors such as B-As. This systematic approach determines that the gallium antisite supercell results has signatures inconsistent with an effective mass state and cannot be the 78/203 shallow double acceptor. The properties of the Ga antisite in GaAs are described, total energy calculations that explicitly map onto asymptotic discrete localized bulk states predict that the Ga antisite is a deep double acceptor and has at least one deep donor state. C1 [Schultz, Peter A.] Sandia Natl Labs, Multiscale Sci, POB 5800, Albuquerque, NM 87185 USA. RP Schultz, PA (reprint author), Sandia Natl Labs, Multiscale Sci, POB 5800, Albuquerque, NM 87185 USA. EM paschul@sandia.gov FU United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX I am grateful to Art Edwards for many useful discussions regarding modeling defects, and for a critical reading of the manuscript. Sandia is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. NR 42 TC 0 Z9 0 U1 2 U2 6 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD MAR 1 PY 2016 VL 93 IS 12 AR 125201 DI 10.1103/PhysRevB.93.125201 PG 12 WC Physics, Condensed Matter SC Physics GA DF5PK UT WOS:000371404000008 ER PT J AU Fang, F Olf, R Wu, S Kadau, H Stamper-Kurn, DM AF Fang, Fang Olf, Ryan Wu, Shun Kadau, Holger Stamper-Kurn, Dan M. TI Condensing Magnons in a Degenerate Ferromagnetic Spinor Bose Gas SO PHYSICAL REVIEW LETTERS LA English DT Article ID SPONTANEOUS SYMMETRY-BREAKING; EINSTEIN CONDENSATION; TEMPERATURE; DYNAMICS AB We observe the quasicondensation of magnon excitations within an F = 1 Rb-87 spinor Bose-Einstein condensed gas. Magnons are pumped into a ferromagnetically ordered gas, allowed to equilibrate to a nondegenerate distribution, and then cooled evaporatively at near-constant net longitudinal magnetization, whereupon they condense. The critical magnon number, spatial distribution, and momentum distribution indicate that magnons condense in a potential that is uniform within the volume of the ferromagnetic condensate. The macroscopic transverse magnetization produced by the degenerate magnon gas remains inhomogeneous within the similar to 10 s equilibration time accessed in our experiment, and includes signatures of Mermin-Ho spin textures that appear as phase singularities in the magnon quasicondensate wave function. C1 [Fang, Fang; Olf, Ryan; Wu, Shun; Stamper-Kurn, Dan M.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Kadau, Holger] Univ Stuttgart, Inst Phys 5, D-70550 Stuttgart, Germany. [Stamper-Kurn, Dan M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Fang, F (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. EM akiraff@berkeley.edu FU NSF; AFOSR through the MURI Program; DTRA; NASA; Studienstiftung des deutschen Volkes FX We thank G. Edward Marti for useful discussions, Eric Copenhaver for assistance in improving the experimental apparatus, and Thomas A. Mittiga for assistance during the experiment. We acknowledge the primary research support from NSF and from AFOSR through the MURI Program, and secondary support for personnel from DTRA and NASA. H. K. acknowledges support by the "Studienstiftung des deutschen Volkes." NR 25 TC 3 Z9 3 U1 1 U2 2 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD MAR 1 PY 2016 VL 116 IS 9 AR 095301 DI 10.1103/PhysRevLett.116.095301 PG 5 WC Physics, Multidisciplinary SC Physics GA DF5UN UT WOS:000371418100002 PM 26991184 ER PT J AU Xu, SY Belopolski, I Sanchez, DS Neupane, M Chang, GQ Yaji, K Yuan, ZJ Zhang, CL Kuroda, K Bian, G Guo, C Lu, H Chang, TR Alidoust, N Zheng, H Lee, CC Huang, SM Hsu, CH Jeng, HT Bansil, A Neupert, T Komori, F Kondo, T Shin, S Lin, H Jia, S Hasan, MZ AF Xu, Su-Yang Belopolski, Ilya Sanchez, Daniel S. Neupane, Madhab Chang, Guoqing Yaji, Koichiro Yuan, Zhujun Zhang, Chenglong Kuroda, Kenta Bian, Guang Guo, Cheng Lu, Hong Chang, Tay-Rong Alidoust, Nasser Zheng, Hao Lee, Chi-Cheng Huang, Shin-Ming Hsu, Chuang-Han Jeng, Horng-Tay Bansil, Arun Neupert, Titus Komori, Fumio Kondo, Takeshi Shin, Shik Lin, Hsin Jia, Shuang Hasan, M. Zahid TI Spin Polarization and Texture of the Fermi Arcs in the Weyl Fermion Semimetal TaAs SO PHYSICAL REVIEW LETTERS LA English DT Article ID TOPOLOGICAL INSULATORS; SURFACE; METAL; TRANSITION; DISCOVERY; PHASE AB A Weyl semimetal is a new state of matter that hosts Weyl fermions as quasiparticle excitations. The Weyl fermions at zero energy correspond to points of bulk-band degeneracy, called Weyl nodes, which are separated in momentum space and are connected only through the crystal's boundary by an exotic Fermi arc surface state. We experimentally measure the spin polarization of the Fermi arcs in the first experimentally discovered Weyl semimetal TaAs. Our spin data, for the first time, reveal that the Fermi arcs' spin-polarization magnitude is as large as 80% and lies completely in the plane of the surface. Moreover, we demonstrate that the chirality of the Weyl nodes in TaAs cannot be inferred by the spin texture of the Fermi arcs. The observed nondegenerate property of the Fermi arcs is important for establishing its exact topological nature, which reveals that spins on the arc form a novel type of 2D matter. Additionally, the nearly full spin polarization we observed (similar to 80%) may be useful in spintronic applications. C1 [Xu, Su-Yang; Belopolski, Ilya; Sanchez, Daniel S.; Neupane, Madhab; Bian, Guang; Alidoust, Nasser; Zheng, Hao; Hasan, M. Zahid] Princeton Univ, Dept Phys, Lab Topol Quantum Matter & Spect B7, Princeton, NJ 08544 USA. [Neupane, Madhab] Los Alamos Natl Lab, Condensed Matter & Magnet Sci Grp, POB 1663, Los Alamos, NM 87545 USA. [Neupane, Madhab] Univ Cent Florida, Dept Phys, Orlando, FL 32816 USA. [Chang, Guoqing; Lee, Chi-Cheng; Huang, Shin-Ming; Hsu, Chuang-Han; Lin, Hsin] Natl Univ Singapore, Ctr Adv Mat 2D, 6 Sci Dr 2, Singapore 117546, Singapore. [Chang, Guoqing; Lee, Chi-Cheng; Huang, Shin-Ming; Hsu, Chuang-Han; Lin, Hsin] Natl Univ Singapore, Graphene Res Ctr, 6 Sci Dr 2, Singapore 117546, Singapore. [Chang, Guoqing; Lee, Chi-Cheng; Huang, Shin-Ming; Hsu, Chuang-Han; Lin, Hsin] Natl Univ Singapore, Dept Phys, 2 Sci Dr 3, Singapore 117542, Singapore. [Yaji, Koichiro; Kuroda, Kenta; Komori, Fumio; Kondo, Takeshi; Shin, Shik] Univ Tokyo, ISSP, Kashiwa, Chiba 2778581, Japan. [Yuan, Zhujun; Zhang, Chenglong; Guo, Cheng; Lu, Hong; Jia, Shuang] Peking Univ, Sch Phys, Int Ctr Quantum Mat, Beijing 100871, Peoples R China. [Chang, Tay-Rong; Jeng, Horng-Tay] Natl Tsing Hua Univ, Dept Phys, Hsinchu 30013, Taiwan. [Jeng, Horng-Tay] Acad Sinica, Inst Phys, Taipei 11529, Taiwan. [Bansil, Arun] Northeastern Univ, Dept Phys, Boston, MA 02115 USA. [Neupert, Titus] Princeton Univ, Dept Phys, Joseph Henry Lab, Princeton, NJ 08544 USA. [Jia, Shuang] Collaborat Innovat Ctr Quantum Matter, Beijing 100871, Peoples R China. RP Hasan, MZ (reprint author), Princeton Univ, Dept Phys, Lab Topol Quantum Matter & Spect B7, Princeton, NJ 08544 USA. EM mzhasan@princeton.edu RI Lin, Hsin/F-9568-2012; Kondo, Takeshi/H-2680-2016; Chang, Tay-Rong/K-3943-2015; zheng, hao/H-8636-2015; OI Lin, Hsin/0000-0002-4688-2315; Chang, Tay-Rong/0000-0003-1222-2527; zheng, hao/0000-0002-6495-874X; chang, guoqing/0000-0003-1180-3127 FU Gordon and Betty Moore Foundations Emergent Phenomena in Quantum Systems Initiative [GBMF4547]; Photon and Quantum Basic Research Coordinated Development Program from MEXT; JSPS [26287061, 24740197]; National Basic Research Program of China [2013CB921901, 2014CB239302]; U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) [DE-FG-02-05ER46200]; National Research Foundation (NRF), Prime Minister's Office, Singapore, under NRF [NRF-NRFF2013-03]; National Science Council, Taiwan; DOE/BES [DE-FG02-07ER46352]; DOE [DE-AC02-05CH11231]; University of Central Florida; Los Alamos National Laboratory through the Laboratory Directed Research and Development program FX Work at Princeton University was supported by the Gordon and Betty Moore Foundations Emergent Phenomena in Quantum Systems Initiative through Grant No. GBMF4547 (M. Z. H.). The work at the University of Tokyo was supported by the Photon and Quantum Basic Research Coordinated Development Program from MEXT, and by the JSPS Grant-in-Aid for Scientific Research (B), Grant No. 26287061 and for Young Scientists (B), Grant No. 24740197. Single-crystal growth was supported by the National Basic Research Program of China (Grants No. 2013CB921901 and No. 2014CB239302), and the sample characterization was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) under Grant No. DE-FG-02-05ER46200. Work at the National University of Singapore was supported by the National Research Foundation (NRF), Prime Minister's Office, Singapore, under its NRF fellowship (NRF Grant No. NRF-NRFF2013-03). T.-R. C. and H.-T.J. were supported by the National Science Council, Taiwan. H.-T.J. also acknowledges the National Center for High-Performance Computing, the Computer and Information Network Center, National Taiwan University, and the National Center for Theoretical Sciences, Taiwan, for technical support. The work at Northeastern University was supported by the DOE/BES under Grant No. DE-FG02-07ER46352, and benefited from Northeastern University's Advanced Scientific Computation Center (ASCC) and the NERSC supercomputing center through DOE Grant No. DE-AC02-05CH11231. We gratefully thank A. Alexandradinata for helpful discussions. M. N. was supported by startup funds from the University of Central Florida and the Los Alamos National Laboratory through the Laboratory Directed Research and Development program. The visits of S. M. H., G. C., T. R. C., and H. L. to Princeton University were partially funded by Grant No. GBMF4547 (M. Z. H.). NR 41 TC 0 Z9 0 U1 14 U2 48 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD MAR 1 PY 2016 VL 116 IS 9 AR 096801 DI 10.1103/PhysRevLett.116.096801 PG 7 WC Physics, Multidisciplinary SC Physics GA DF5UN UT WOS:000371418100004 PM 26991191 ER PT J AU Fu, PC Hao, Y Walsh, SDC Carrigan, CR AF Fu, Pengcheng Hao, Yue Walsh, Stuart D. C. Carrigan, Charles R. TI Thermal Drawdown-Induced Flow Channeling in Fractured Geothermal Reservoirs SO ROCK MECHANICS AND ROCK ENGINEERING LA English DT Article DE Geothermal; Enhanced geothermal system; Hot wet rock; Thermal breakthrough; Flow channeling; THM model ID NUMERICAL-MODEL; FLUID-FLOW; ROCK; DEFORMATION; SYSTEMS; SIMULATION; INJECTION; JOINTS AB We investigate the flow-channeling phenomenon caused by thermal drawdown in fractured geothermal reservoirs. A discrete fracture network-based, fully coupled thermal-hydrological-mechanical simulator is used to study the interactions between fluid flow, temperature change, and the associated rock deformation. The responses of a number of randomly generated 2D fracture networks that represent a variety of reservoir characteristics are simulated with various injection-production well distances. We find that flow channeling, namely flow concentration in cooled zones, is the inevitable fate of all the scenarios evaluated. We also identify a secondary geomechanical mechanism caused by the anisotropy in thermal stress that counteracts the primary mechanism of flow channeling. This new mechanism tends, to some extent, to result in a more diffuse flow distribution, although it is generally not strong enough to completely reverse flow channeling. We find that fracture intensity substantially affects the overall hydraulic impedance of the reservoir but increasing fracture intensity generally does not improve heat production performance. Increasing the injection-production well separation appears to be an effective means to prolong the production life of a reservoir. C1 [Fu, Pengcheng; Hao, Yue; Walsh, Stuart D. C.; Carrigan, Charles R.] Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, Livermore, CA 94550 USA. RP Fu, PC (reprint author), Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, Livermore, CA 94550 USA. EM fu4@llnl.gov OI Walsh, Stuart/0000-0001-8155-4870 FU Geothermal Technologies Office of the US Department of Energy; LLNL LDRD project "Creating Optimal Fracture Networks'' [11-SI-006]; US Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX The authors gratefully acknowledge the Geothermal Technologies Office of the US Department of Energy for support of this work. Additional support was provided by the LLNL LDRD project "Creating Optimal Fracture Networks'' (#11-SI-006). An anonymous editor of the journal provided valuable advice that substantially improved the quality of this paper, for which the authors are especially grateful. This work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. This paper is LLNL report LLNL-JRNL-644453. NR 41 TC 2 Z9 2 U1 4 U2 11 PU SPRINGER WIEN PI WIEN PA SACHSENPLATZ 4-6, PO BOX 89, A-1201 WIEN, AUSTRIA SN 0723-2632 EI 1434-453X J9 ROCK MECH ROCK ENG JI Rock Mech. Rock Eng. PD MAR PY 2016 VL 49 IS 3 BP 1001 EP 1024 DI 10.1007/s00603-015-0776-0 PG 24 WC Engineering, Geological; Geosciences, Multidisciplinary SC Engineering; Geology GA DF4JH UT WOS:000371313300017 ER PT J AU Zhu, L Dai, ZX Gong, HL Gable, C Teatini, P AF Zhu, Lin Dai, Zhenxue Gong, Huili Gable, Carl Teatini, Pietro TI Statistic inversion of multi-zone transition probability models for aquifer characterization in alluvial fans SO STOCHASTIC ENVIRONMENTAL RESEARCH AND RISK ASSESSMENT LA English DT Article DE Multi-zone transition probability; Alluvial fan; Sediment heterogeneity; Structure parameter uncertainty; Statistic inversion; Indicator simulation ID LAND SUBSIDENCE; VALLEY AQUIFER; GROUNDWATER; IDENTIFICATION; HETEROGENEITY; GEOSTATISTICS; HYDROFACIES; TRANSPORT; SIMULATION; PARAMETERS AB Understanding the heterogeneity arising from the complex architecture of sedimentary sequences in alluvial fans is challenging. This paper develops a statistical inverse framework in a multi-zone transition probability approach for characterizing the heterogeneity in alluvial fans. An analytical solution of the transition probability matrix is used to define the statistical relationships among different hydrofacies and their mean lengths, integral scales, and volumetric proportions. A statistical inversion is conducted to identify the multi-zone transition probability models and estimate the optimal statistical parameters using the modified Gauss-Newton-Levenberg-Marquardt method. The Jacobian matrix is computed by the sensitivity equation method, which results in an accurate inverse solution with quantification of parameter uncertainty. We use the Chaobai River alluvial fan in the Beijing Plain, China, as an example for elucidating the methodology of alluvial fan characterization. The alluvial fan is divided into three sediment zones. In each zone, the explicit mathematical formulations of the transition probability models are constructed with optimized different integral scales and volumetric proportions. The hydrofacies distributions in the three zones are simulated sequentially by the multi-zone transition probability-based indicator simulations. The result of this study provides the heterogeneous structure of the alluvial fan for further study of flow and transport simulations. C1 [Zhu, Lin; Gong, Huili] Capital Normal Univ, Coll Resources Environm & Tourism, Lab Cultivat Base Environm Proc & Digital Simulat, Beijing 100048, Peoples R China. [Zhu, Lin; Dai, Zhenxue; Gable, Carl] Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM 87545 USA. [Teatini, Pietro] Univ Padua, Dept Civil Environm & Architectural Engn, Padua, Italy. RP Gong, HL (reprint author), Capital Normal Univ, Coll Resources Environm & Tourism, Lab Cultivat Base Environm Proc & Digital Simulat, Beijing 100048, Peoples R China.; Dai, ZX (reprint author), Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM 87545 USA. EM daiz@lanl.gov; gonghl@263.net OI Gable, Carl/0000-0001-7063-0815; Teatini, Pietro/0000-0001-9525-4561; Dai, Zhenxue/0000-0002-0805-7621 FU National Natural Science Foundation [41201420, 41130744]; Beijing Nova Program [Z111106054511097]; Beijing Young Talent Program FX This work was supported by the National Natural Science Foundation (Nos. 41201420, 41130744), Beijing Nova Program (No. Z111106054511097) and Beijing Young Talent Program. We benefited from discussions with Robert W. Ritzi of the Wright State University and his comments and suggestions greatly improve this paper. NR 44 TC 1 Z9 1 U1 3 U2 14 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1436-3240 EI 1436-3259 J9 STOCH ENV RES RISK A JI Stoch. Environ. Res. Risk Assess. PD MAR PY 2016 VL 30 IS 3 BP 1005 EP 1016 DI 10.1007/s00477-015-1089-2 PG 12 WC Engineering, Environmental; Engineering, Civil; Environmental Sciences; Statistics & Probability; Water Resources SC Engineering; Environmental Sciences & Ecology; Mathematics; Water Resources GA DF4KL UT WOS:000371316900016 ER PT J AU Bluhm, H AF Bluhm, Hendrik TI Preface to the Special Issue of Topics in Catalysis on Ambient Pressure X-ray Photoelectron Spectroscopy SO TOPICS IN CATALYSIS LA English DT Editorial Material C1 [Bluhm, Hendrik] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Bluhm, H (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. EM hbluhm@lbl.gov NR 0 TC 1 Z9 1 U1 11 U2 15 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1022-5528 EI 1572-9028 J9 TOP CATAL JI Top. Catal. PD MAR PY 2016 VL 59 IS 5-7 BP 403 EP 404 DI 10.1007/s11244-015-0514-6 PG 2 WC Chemistry, Applied; Chemistry, Physical SC Chemistry GA DF5WZ UT WOS:000371424800001 ER PT J AU Wu, CH Eren, B Salmeron, MB AF Wu, Cheng Hao Eren, Baran Salmeron, Miquel B. TI Structure and Dynamics of Reactant Coadsorption on Single Crystal Model Catalysts by HP-STM and AP-XPS: A Mini Review SO TOPICS IN CATALYSIS LA English DT Article DE Coadsorption; Model Catalysts; In situ Characterization; High-Pressure STM; Ambient-Pressure XPS ID SCANNING-TUNNELING-MICROSCOPY; RAY PHOTOELECTRON-SPECTROSCOPY; NEAR-AMBIENT CONDITIONS; AUTOMATED TENSOR LEED; SUM-FREQUENCY GENERATION; CARBON-MONOXIDE; IN-SITU; ETHYLENE HYDROGENATION; PT(111) SURFACE; CO OXIDATION AB Understanding the reaction mechanism of various heterogeneous catalytic reactions is of fundamental importance in catalysis science. In the past, scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS) have proved to be powerful surface-sensitive techniques to characterize surface reactions on model catalysts under UHV conditions. The recent development of high-pressure scanning tunneling microscopy (HP-STM) and ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) has largely extended the application of these two excellent surface-sensitive imaging and electron spectroscopy techniques to a variety of catalytic systems under realistic conditions. In this mini review, we will review a series of catalytic systems studied by HP-STM and AP-XPS, including reactant coadsorption systems, coadsorption + reaction systems, and poisoned reaction systems. We will also illustrate one of the main difficulties in the practical execution of experiments where the initial surface cleanliness is easily compromised by the adsorption of adventitious contaminants. All of these examples will demonstrate that the combined use of HP-STM and AP-XPS can provide a deeper understanding of the structure and dynamics of reactant coadsorption on model catalysts, although great care has to been taken to maintain the cleanness of the in situ instrumentation. C1 [Wu, Cheng Hao] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Wu, Cheng Hao; Eren, Baran; Salmeron, Miquel B.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Salmeron, Miquel B.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. RP Salmeron, MB (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Salmeron, MB (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. EM mbsalmeron@lbl.gov RI Eren, Baran/A-9644-2013 FU Office of Basic Energy Sciences (BES), Division of Materials Sciences and Engineering, of the U.S. Department of Energy (DOE), through the Chemical and Mechanical Properties of Surfaces, Interfaces and Nanostructures program [DE-AC02-05CH11231]; Swiss National Research Funds (SNF) FX This work was supported by the Office of Basic Energy Sciences (BES), Division of Materials Sciences and Engineering, of the U.S. Department of Energy (DOE) under Contract DE-AC02-05CH11231, through the Chemical and Mechanical Properties of Surfaces, Interfaces and Nanostructures program. C.H.W. acknowledges the ALS Doctoral Fellowship in Residence. B.E. acknowledges the Early Postdoc Mobility fellowship from the Swiss National Research Funds (SNF). NR 88 TC 0 Z9 0 U1 16 U2 58 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1022-5528 EI 1572-9028 J9 TOP CATAL JI Top. Catal. PD MAR PY 2016 VL 59 IS 5-7 BP 405 EP 419 DI 10.1007/s11244-015-0527-1 PG 15 WC Chemistry, Applied; Chemistry, Physical SC Chemistry GA DF5WZ UT WOS:000371424800002 ER PT J AU Alayoglu, S Somorjai, GA AF Alayoglu, Selim Somorjai, Gabor A. TI Ambient Pressure X-ray Photoelectron Spectroscopy for Probing Monometallic, Bimetallic and Oxide-Metal Catalysts Under Reactive Atmospheres and Catalytic Reaction Conditions SO TOPICS IN CATALYSIS LA English DT Article DE Ambient pressure X-ray photoelectron spectroscopy; Nanoparticles; Catalyst; Bimetallic; Oxide-metal interface ID SUM-FREQUENCY GENERATION; SUPPORTED PD NANOPARTICLES; CORE-SHELL NANOPARTICLES; IN-SITU; VIBRATIONAL SPECTROSCOPY; ULTRAHIGH-VACUUM; ELECTRONIC INTERACTIONS; PLATINUM NANOPARTICLES; RHODIUM NANOPARTICLES; ELECTROCHEMICAL-CELLS AB Synchrotron-based ambient pressure X-ray photoelectron spectroscopy (APXPS) is an important in situ chemical probe in the toolbox of chemists and materials engineers. It uniquely aids in the investigation of the surfaces and interfaces of complex systems under dynamic environments, such as catalysts operating at the solid/gas interface. Nanoparticles (NPs) produced via colloidal chemistry offer the advantage of narrow particle distributions in APXPS studies of catalysts. They provide a narrow distribution in size, shape and composition of catalysts, which provide a closer correlation to actual catalysts than single crystal models for which APXPS is extensively employed. In this paper, some case studies of colloidaly-made uniform nanoparticles catalysts will be outlined. The examples will include monometallic, bimetallic and binary oxide-metal catalysts, where APXPS is used in different reactive atmospheres and during catalytic reactions. First, in situ CO oxidation studies of monometallic Rh NPs in the 2-7 nm range will be discussed. Next, APXPS studies of bimetallic NPs with size and composition control will be illustrated. NO-induced reversible core/shell restructuring of bimetallic PdRh NPs and gas-driven irreversible surface segregation of Cu in bimetallic CoCu NPs will be explained. To further illustrate the utility of the technique, APXPS and catalytic measurements carried out in parallel and under identical conditions will be described over bimetallic AuPd and CoPt NPs, during catalytic oxidation of CO. APXPS based structure-function correlations such as composition and ensemble dependence of catalytic activity will also be illustrated in this discussion. Finally, binary oxide-metal catalysts will be exemplified in APXPS studies of CeO2/Pt and TiO2/Co systems in hydrogen reducing atmospheres and/or during catalytic hydrogenation of CO2. Also, along with this idea, metal-support interactions in the forms of metal-induced reduction of oxide support, wetting and encapsulation of metal will be detailed in relation to catalytic properties. C1 [Alayoglu, Selim; Somorjai, Gabor A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Alayoglu, Selim; Somorjai, Gabor A.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. RP Alayoglu, S (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.; Alayoglu, S (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. EM salayoglu@lbl.gov FU Chemical Sciences Division (CSD) at the Lawrence Berkeley National Laboratory; Materials Science Division (MSD) at the Lawrence Berkeley National Laboratory; Office of Energy Research, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH1123] FX Catalysis part of this work was funded by the Chemical Sciences Division (CSD) at the Lawrence Berkeley National Laboratory. Instrument part of this work was funded by the Materials Science Division (MSD) at the Lawrence Berkeley National Laboratory. The research in the CSD and MSD; and the user projects in the Advanced Light Source, Molecular Foundry and National Center for Electron Microscopy were supported by the Director, Office of Energy Research, Office of Basic Energy Sciences of the U.S. Department of Energy under Contract DE-AC02-05CH1123. NR 80 TC 4 Z9 4 U1 20 U2 45 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1022-5528 EI 1572-9028 J9 TOP CATAL JI Top. Catal. PD MAR PY 2016 VL 59 IS 5-7 BP 420 EP 438 DI 10.1007/s11244-015-0534-2 PG 19 WC Chemistry, Applied; Chemistry, Physical SC Chemistry GA DF5WZ UT WOS:000371424800003 ER PT J AU Ogasawara, H Kaya, S Nilsson, A AF Ogasawara, Hirohito Kaya, Sarp Nilsson, Anders TI Operando X-Ray Photoelectron Spectroscopy Studies of Aqueous Electrocatalytic Systems SO TOPICS IN CATALYSIS LA English DT Article DE Operando spectroscopy; Electrochemistry; X-ray photoelectron spectroscopy; Fuel cell; Electrolysis ID OXYGEN REDUCTION REACTION; IRIDIUM OXIDE-FILMS; HYDROGEN EVOLUTION REACTION; IN-SITU CHARACTERIZATION; FUEL-CELL CATHODE; SURFACE SCIENCE; OXIDATION-STATE; WATER OXIDATION; ACIDIC MEDIA; CATALYST AB Development of efficient fuel cell and electrochemical cell devices to retrieve energy in a renewable manner lies in the molecular level understanding of the conversion processes taking place at surfaces and interfaces. These processes involve complicated bond breaking and formation at the surfaces as well as charge transfer through interfaces which are challenging to track under operational conditions. We address the nature of these interfacial processes using ambient pressure X-ray photoelectron spectroscopy by leveraging both its chemical and surface sensitivity. Herein, we give several examples of fuel cell and electrolysis reactions to demonstrate the importance of probing the surface under operating conditions. Oxygen reduction reaction taking place on the platinum cathode in proton exchange membrane fuel cells, water splitting reactions including oxygen evolution reaction over IrO2 and hydrogen evolution reaction over MoSx reveal that different species dominate on the surface under different operational conditions and surface activities are directly related to the stabilities of those intermediate species and possible structural rearrangements of the catalyst material. C1 [Ogasawara, Hirohito] SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, 2575 Sand Hill Rd, Menlo Pk, CA USA. [Ogasawara, Hirohito; Kaya, Sarp; Nilsson, Anders] SLAC Natl Accelerator Lab, SUNCAT Ctr Interface Sci & Catalysis, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA. [Kaya, Sarp; Nilsson, Anders] LBNL, Joint Ctr Artificial Photosynth JCAP Energy Innov, 1 Cyclotron Rd,MS 976-JCAP, Berkeley, CA 94720 USA. [Kaya, Sarp] Koc Univ, Dept Chem, TR-34450 Istanbul, Turkey. [Nilsson, Anders] Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10691 Stockholm, Sweden. RP Nilsson, A (reprint author), SLAC Natl Accelerator Lab, SUNCAT Ctr Interface Sci & Catalysis, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA.; Nilsson, A (reprint author), LBNL, Joint Ctr Artificial Photosynth JCAP Energy Innov, 1 Cyclotron Rd,MS 976-JCAP, Berkeley, CA 94720 USA.; Nilsson, A (reprint author), Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10691 Stockholm, Sweden. EM nilsson@slac.stanford.edu RI Ogasawara, Hirohito/D-2105-2009; Nilsson, Anders/E-1943-2011; Kaya, Sarp/C-4001-2008 OI Ogasawara, Hirohito/0000-0001-5338-1079; Nilsson, Anders/0000-0003-1968-8696; Kaya, Sarp/0000-0002-2591-5843 FU Joint Center for Artificial Photosynthesis award [DE-SC0004993]; Precursory Research for Embryonic Science and Technology (PRESTO), Japan Science and Technology Agency (JST) FX We gratefully acknowledge all the people involved in the various projects on which this contribution is based. In particular we like to highlight Hernan G. Sanchez Casalongue unique contribution to this project. This material is based upon work performed by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, as follows: the experimental work was supported by the Joint Center for Artificial Photosynthesis award no. DE-SC0004993. H.O. gratefully acknowledges the support from Precursory Research for Embryonic Science and Technology (PRESTO), Japan Science and Technology Agency (JST). Portions of this research were carried out at the Stanford Synchrotron Radiation Lightsource (SSRL), a division of SLAC National Accelerator Laboratory and an Office of Science user facility operated by Stanford University for the U.S. Department of Energy. NR 62 TC 1 Z9 1 U1 5 U2 29 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1022-5528 EI 1572-9028 J9 TOP CATAL JI Top. Catal. PD MAR PY 2016 VL 59 IS 5-7 BP 439 EP 447 DI 10.1007/s11244-015-0525-3 PG 9 WC Chemistry, Applied; Chemistry, Physical SC Chemistry GA DF5WZ UT WOS:000371424800004 ER PT J AU Price, R Eralp-Erden, T Crumlin, E Rani, S Garcia, S Smith, R Deacon, L Euaruksakul, C Held, G AF Price, Rachel Eralp-Erden, Tugce Crumlin, Ethan Rani, Sana Garcia, Sonia Smith, Richard Deacon, Liam Euaruksakul, Chanan Held, Georg TI The Partial Oxidation of Methane Over Pd/Al2O3 Catalyst Nanoparticles Studied In-Situ by Near Ambient-Pressure X-ray Photoelectron Spectroscopy SO TOPICS IN CATALYSIS LA English DT Article DE Pd catalyst; Methane oxidation; Alumina support; X-ray photoelectron spectroscopy ID SUPPORTED PALLADIUM CATALYSTS; SYNTHESIS GAS; PD(111) OXIDATION; METAL-CATALYSTS; ACTIVE PHASE; HYDROGENATION; SYNGAS; SIZE; XPS; 1,3-BUTADIENE AB Near ambient-pressure X-ray photoelectron spectroscopy (NAP-XPS) is used to study the chemical state of methane oxidation catalysts in-situ. Al2O3-supported Pd catalysts are prepared with different particle sizes ranging from 4 to 10 nm. These catalysts were exposed to conditions similar to those used in the partial oxidation of methane (POM) to syn-gas and simultaneously monitored by NAP-XPS and mass spectrometry. NAP-XPS data show changes in the oxidation state of the palladium as the temperature increases, from metallic Pd-0 to PdO, and back to Pd-0. Mass spectrometry shows an increase in CO production whilst the Pd is in the oxide phase, and the metal is reduced back under presence of newly formed H-2. A particle size effect is observed, such that CH4 conversion starts at lower temperatures with larger sized particles from 6 to 10 nm. We find that all nanoparticles begin CH4 conversion at lower temperatures than polycrystalline Pd foil. C1 [Price, Rachel; Euaruksakul, Chanan; Held, Georg] Univ Reading, Dept Chem, Reading RG6 6AD, Berks, England. [Eralp-Erden, Tugce; Garcia, Sonia; Smith, Richard] Johnson Matthey Technol Ctr, Blounts Court Rd Sonning Common, Reading RG4 9NH, Berks, England. [Crumlin, Ethan; Rani, Sana] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Deacon, Liam; Euaruksakul, Chanan; Held, Georg] Diamond Light Source, Harwell Sci & Innovat Campus, Didcot OX11 0QX, Oxon, England. RP Held, G (reprint author), Univ Reading, Dept Chem, Reading RG6 6AD, Berks, England.; Held, G (reprint author), Diamond Light Source, Harwell Sci & Innovat Campus, Didcot OX11 0QX, Oxon, England. EM g.held@reading.ac.uk FU Royal Society of Chemistry; European Commission; Office of Science, Office of Basic Energy Sciences, Scientific User Facilities Division of the US Department of Energy [DE-AC02-05CH11231]; Johnson Matthey Technology Centre FX The authors would like to thank the Royal Society of Chemistry and the European Commission for supporting travel to ALS through a Researcher Mobility Fellowship (R.P.) and the COST action CM0904 (R.P. and C.E.), respectively. The Advanced Light Source (ALS) at the Lawrence Berkeley National Laboratory is supported by the Office of Science, Office of Basic Energy Sciences, Scientific User Facilities Division of the US Department of Energy under Contract No. DE-AC02-05CH11231. The authors thank the staff of ALS for their support, in particular Beomgyun Jeong for help with sample mounting and optimising sample position at BL 9.3.2. The authors would also like to thank Johnson Matthey Technology Centre for funding R.P.'s studentship and their staff for help with sample characterisation, in particular Greg Goodlet, Winson Kuo and Dogan Ozkaya (TEM images) and Agnes Raj (reactivity data). Finally, we thank Rosa Arrigo (Diamond Light Source) for helpful discussions and help with data analysis. NR 38 TC 3 Z9 3 U1 9 U2 31 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1022-5528 EI 1572-9028 J9 TOP CATAL JI Top. Catal. PD MAR PY 2016 VL 59 IS 5-7 BP 516 EP 525 DI 10.1007/s11244-015-0520-8 PG 10 WC Chemistry, Applied; Chemistry, Physical SC Chemistry GA DF5WZ UT WOS:000371424800011 ER PT J AU Hong, WT Stoerzinger, KA Crumlin, EJ Mutoro, E Jeen, H Lee, HN Shao-Horn, Y AF Hong, Wesley T. Stoerzinger, Kelsey A. Crumlin, Ethan J. Mutoro, Eva Jeen, Hyoungjeen Lee, Ho Nyung Shao-Horn, Yang TI Near-Ambient Pressure XPS of High-Temperature Surface Chemistry in Sr2Co2O5 Thin Films SO TOPICS IN CATALYSIS LA English DT Article DE Ambient pressure XPS; Strontium cobaltite; Solid oxide fuel cells; Oxygen reduction; Electrocatalysis ID OXIDE FUEL-CELLS; RAY PHOTOELECTRON-SPECTROSCOPY; OXYGEN REDUCTION KINETICS; REDOX REACTIONS; SEGREGATION; PEROVSKITES; ELECTRODES; ELECTROCATALYSIS; ENHANCEMENT; PRINCIPLES AB Transition metal perovskite oxides are promising electrocatalysts for the oxygen reduction reaction (ORR) in fuel cells, but a lack of fundamental understanding of oxide surfaces impedes the rational design of novel catalysts with improved device efficiencies. In particular, understanding the surface chemistry of oxides is essential for controlling both catalytic activity and long-term stability. Thus, elucidating the physical nature of species on perovskite surfaces and their catalytic enhancement would generate new insights in developing oxide electrocatalysts. In this article, we perform near-ambient pressure XPS of model brownmillerite Sr2Co2O5 (SCO) epitaxial thin films with different crystallographic orientations. Detailed analysis of the Co 2p spectra suggests that the films lose oxygen as a function of temperature. Moreover, deconvolution of the O 1s spectra shows distinct behavior for (114)-oriented SCO films compared to (001)-oriented SCO films, where an additional bulk oxygen species is observed. These findings indicate a change to a perovskite-like oxygen chemistry that occurs more easily in (114) SCO than (001) SCO, likely due to the orientation of oxygen vacancy channels out-of-plane with respect to the film surface. This difference in surface chemistry is responsible for the anisotropy of the oxygen surface exchange coefficient of SCO and may contribute to the enhanced ORR kinetics of La0.8Sr0.2CoO3-delta thin films by SCO surface particles observed previously. C1 [Hong, Wesley T.; Stoerzinger, Kelsey A.; Shao-Horn, Yang] MIT, Dept Mat Sci Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Crumlin, Ethan J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Mutoro, Eva] BASF SE, Ludwigshafen, Germany. [Jeen, Hyoungjeen; Lee, Ho Nyung] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN USA. [Jeen, Hyoungjeen] Pusan Natl Univ, Dept Phys, Busan, South Korea. [Shao-Horn, Yang] MIT, Dept Mech Engn, Cambridge, MA 02139 USA. RP Shao-Horn, Y (reprint author), MIT, Dept Mat Sci Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA.; Shao-Horn, Y (reprint author), MIT, Dept Mech Engn, Cambridge, MA 02139 USA. EM shaohorn@mit.edu RI Lee, Ho Nyung/K-2820-2012; OI Lee, Ho Nyung/0000-0002-2180-3975; Stoerzinger, Kelsey/0000-0002-3431-8290 FU MRSEC Program of the National Science Foundation [DMR-0819762]; Skoltech-MIT Center for Electrochemical Energy; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division; National Science Foundation Graduate Research Fellowship [DGE-1122374]; Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-06CH11357, DE-AC02-05CH11231] FX We give many thanks to Andrey Shavorskiy and Hendrik Bluhm for assistance with NAP-XPS measurements. This work was supported in part by the MRSEC Program of the National Science Foundation under award number DMR-0819762 and the Skoltech-MIT Center for Electrochemical Energy. The Advanced Light Source was supported by the Director, Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy under Contracts DE-AC02-06CH11357 and DE-AC02-05CH11231, respectively. The synthesis work at ORNL was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. K.A.S. acknowledges support by the National Science Foundation Graduate Research Fellowship under Grant No. DGE-1122374. NR 38 TC 1 Z9 1 U1 11 U2 33 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1022-5528 EI 1572-9028 J9 TOP CATAL JI Top. Catal. PD MAR PY 2016 VL 59 IS 5-7 BP 574 EP 582 DI 10.1007/s11244-015-0532-4 PG 9 WC Chemistry, Applied; Chemistry, Physical SC Chemistry GA DF5WZ UT WOS:000371424800017 ER PT J AU Eriksson, SK Hahlin, M Axnanda, S Crumlin, E Wilks, R Odelius, M Eriksson, AIK Liu, Z Ahlund, J Hagfeldt, A Starr, DE Bar, M Rensmo, H Siegbahn, H AF Eriksson, Susanna K. Hahlin, Maria Axnanda, Stephanus Crumlin, Ethan Wilks, Regan Odelius, Michael Eriksson, Anna I. K. Liu, Zhi Ahlund, John Hagfeldt, Anders Starr, David E. Baer, Marcus Rensmo, Hayenkan Siegbahn, Hans TI In-Situ Probing of H2O Effects on a Ru-Complex Adsorbed on TiO2 Using Ambient Pressure Photoelectron Spectroscopy SO TOPICS IN CATALYSIS LA English DT Article DE Dye-sensitized solar cells; AP-HAXPES; DFT; H2O; Photoelectron spectroscopy ID SENSITIZED SOLAR-CELLS; MOLECULAR-SURFACE STRUCTURE; ELECTRONIC-STRUCTURE; EXCHANGE-ENERGY; DYE; DYNAMICS; WATER; APPROXIMATION; ELECTROLYTES; INTERFACE AB Dye-sensitized interfaces in photocatalytic and solar cells systems are significantly affected by the choice of electrolyte solvent. In the present work, the interface between the hydrophobic Ru-complex Z907, a commonly used dye in molecular solar cells, and TiO2 was investigated with ambient pressure photoelectron spectroscopy (AP-PES) to study the effect of water atmosphere on the chemical and electronic structure of the dye/TiO2 interface. Both laboratory-based Al K alpha as well as synchrotron-based ambient pressure measurements using hard X-ray (AP-HAXPES) were used. AP-HAXPES data were collected at pressures of up to 25 mbar (i.e., the vapor pressure of water at room temperature) showing the presence of an adsorbed water overlayer on the sample surface. Adopting a quantitative AP-HAXPES analysis methodology indicates a stable stoichiometry in the presence of the water atmosphere. However, solvation effects due to the presence of water were observed both in the valence band region and for the S 1s core level and the results were compared with DFT calculations of the dye-water complex. C1 [Eriksson, Susanna K.; Eriksson, Anna I. K.; Hagfeldt, Anders] Uppsala Univ, Dept Chem Angstrom, Box 523, S-75120 Uppsala, Sweden. [Hahlin, Maria; Rensmo, Hayenkan; Siegbahn, Hans] Uppsala Univ, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden. [Axnanda, Stephanus; Crumlin, Ethan; Liu, Zhi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, One Synchrotron Rd, Berkeley, CA 94720 USA. [Wilks, Regan; Baer, Marcus] Helmholtz Zentrum Berlin Mat & Energie GmbH, Renewable Energy, Hahn Meitner Pl 1, D-14109 Berlin, Germany. [Wilks, Regan; Baer, Marcus] Helmholtz Zentrum Berlin Mat & Energie GmbH, Energy Mat In Situ Lab EMIL, Albert Einstein Str 15, D-12489 Berlin, Germany. [Odelius, Michael] Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10691 Stockholm, Sweden. [Ahlund, John] VG Scienta AB, Box 15120, S-75015 Uppsala, Sweden. [Starr, David E.] Helmholtz Zentrum Berlin Mat & Energie GmbH, Inst Solar Fuels, Hahn Meitner Pl 1, D-14109 Berlin, Germany. [Baer, Marcus] Brandenburg Tech Univ Cottbus Senftenberg, Inst Chem & Phys, Pl Deutsch Einheit 1, D-03046 Cottbus, Germany. RP Hahlin, M (reprint author), Uppsala Univ, Dept Phys & Astron, Box 516, S-75120 Uppsala, Sweden.; Liu, Z (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, One Synchrotron Rd, Berkeley, CA 94720 USA. EM maria.hahlin@physics.uu.se; zliu2@lbl.gov RI Liu, Zhi/B-3642-2009 OI Liu, Zhi/0000-0002-8973-6561 FU Department of Energy, Basic Energy Sciences [DE-AC02-05CH11231]; Swedish Energy Agency [P22191-5]; Swedish Research Council [VR-2010-4132, VR-2014-6019, VR-2015-03956]; STandUP-strategic research program; Carl Trygger Foundation [CTS 14:355]; Swedish Governmental Agency for Innovation Systems (VINNOVA); Helmholtz-Association [VH-NG-423] FX The friendly and helpful staff at Advanced Light Source is greatly acknowledged. ALS is supported by the Department of Energy, Basic Energy Sciences, Contract No. DE-AC02-05CH11231. The Swedish Energy Agency (P22191-5), the Swedish Research Council (VR-2010-4132, VR-2014-6019, VR-2015-03956), the STandUP-strategic research program and Carl Trygger Foundation (CTS 14:355) are acknowledged for funding. The HiPP-2 system was developed at VG Scienta AB with funding from Swedish Governmental Agency for Innovation Systems (VINNOVA). The theoretical modelling was made possible through generous allocations of computer time provided by the Swedish National Infrastructure for Computing (SNIC) at the Swedish National Supercomputer Center (NSC) and the High Performance Computer Center North (HPC2N). Furthermore, RGW, DES, and MB are grateful for the financial support of the Helmholtz-Association (VH-NG-423). NR 47 TC 2 Z9 2 U1 5 U2 24 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1022-5528 EI 1572-9028 J9 TOP CATAL JI Top. Catal. PD MAR PY 2016 VL 59 IS 5-7 BP 583 EP 590 DI 10.1007/s11244-015-0533-3 PG 8 WC Chemistry, Applied; Chemistry, Physical SC Chemistry GA DF5WZ UT WOS:000371424800018 ER PT J AU Cree, JV Delgado-Frias, J AF Cree, Johnathan Vee Delgado-Frias, Jose TI Autonomous management of a recursive area hierarchy for large scale wireless sensor networks using multiple parents SO AD HOC NETWORKS LA English DT Article DE Wireless sensor networks; Recursive area hierarchies; Anomaly detection; Autonomous organization; Large scale networks; Clustering hierarchy ID AGGREGATION TECHNIQUES; CLUSTERING-ALGORITHM AB Large scale, duty-cycled, wireless sensor networks provide support for applications ranging from anomaly detection to vehicle tracking. In order meet the requirements of these applications an autonomous configuration and maintenance method that is efficient and effective is required. When selecting a management solution it is important to consider both the direct and indirect costs associated with the different solution. For example, the overhead associated with communication synchronization and scheduling is an example of an indirect cost that can significantly impact the network lifetime. Further, an effective solution needs to recognize that in-network data aggregation and analysis presents significant benefits and should configure the network with a structure that benefits application layer functions. NOA, the proposed network management protocol, utilizes a multi-parent hierarchical logical structure. The multi-parent structure provides application layer functions with significant inherent benefits such as, but not limited to: elimination of the single parent network divisions, data resolution guarantees when comparisons are performed at data aggregation points, and redundancies for communication as well as in-network data aggregation, analysis and storage. (c) 2015 Elsevier B.V. All rights reserved. C1 [Cree, Johnathan Vee; Delgado-Frias, Jose] Washington State Univ, Sch Elect Engn & Comp Sci, Pullman, WA 99164 USA. [Cree, Johnathan Vee] Pacific NW Natl Lab, 902 Battelle Blvd,K5-17, Richland, WA 99354 USA. RP Cree, JV (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,K5-17, Richland, WA 99354 USA. EM johnathan.cree@pnnl.gov NR 39 TC 1 Z9 1 U1 1 U2 6 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1570-8705 EI 1570-8713 J9 AD HOC NETW JI Ad Hoc Netw. PD MAR PY 2016 VL 39 BP 1 EP 22 DI 10.1016/j.adhoc.2014.02.004 PG 22 WC Computer Science, Information Systems; Telecommunications SC Computer Science; Telecommunications GA DF0BH UT WOS:000371003100001 ER PT J AU Broom, DP Webb, CJ Hurst, KE Parilla, PA Gennett, T Brown, CM Zacharia, R Tylianakis, E Klontzas, E Froudakis, GE Steriotis, TA Trikalitis, PN Anton, DL Hardy, B Tamburello, D Corgnale, C van Hassel, BA Cossement, D Chahine, R Hirscher, M AF Broom, D. P. Webb, C. J. Hurst, K. E. Parilla, P. A. Gennett, T. Brown, C. M. Zacharia, R. Tylianakis, E. Klontzas, E. Froudakis, G. E. Steriotis, Th. A. Trikalitis, P. N. Anton, D. L. Hardy, B. Tamburello, D. Corgnale, C. van Hassel, B. A. Cossement, D. Chahine, R. Hirscher, M. TI Outlook and challenges for hydrogen storage in nanoporous materials SO APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING LA English DT Article ID METAL-ORGANIC FRAMEWORKS; SURFACE ENERGETICAL HETEROGENEITY; DENSITY-FUNCTIONAL THEORY; WALLED CARBON NANOTUBES; MONTE-CARLO SIMULATIONS; CARBIDE-DERIVED CARBONS; GAS-ADSORPTION; ACTIVATED CARBON; FORCE-FIELD; THERMAL-CONDUCTIVITY AB Considerable progress has been made recently in the use of nanoporous materials for hydrogen storage. In this article, the current status of the field and future challenges are discussed, ranging from important open fundamental questions, such as the density and volume of the adsorbed phase and its relationship to overall storage capacity, to the development of new functional materials and complete storage system design. With regard to fundamentals, the use of neutron scattering to study adsorbed H-2, suitable adsorption isotherm equations, and the accurate computational modelling and simulation of H2 adsorption are discussed. The new materials covered include flexible metal-organic frameworks, core-shell materials, and porous organic cage compounds. The article concludes with a discussion of the experimental investigation of real adsorptive hydrogen storage tanks, the improvement in the thermal conductivity of storage beds, and new storage system concepts and designs. C1 [Broom, D. P.] Hiden Isochema Ltd, 422 Europa Blvd, Warrington WA5 7TS, Cheshire, England. [Webb, C. J.] Griffith Univ, Queensland Micro & Nanotechnol Ctr, Brisbane, Qld 4111, Australia. [Hurst, K. E.; Parilla, P. A.; Gennett, T.] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Brown, C. M.] Natl Inst Stand & Technol, Ctr Neutron Res, Gaithersburg, MD 20899 USA. [Brown, C. M.] Univ Delaware, Dept Chem Engn, Newark, DE 19716 USA. [Zacharia, R.; Cossement, D.; Chahine, R.] Univ Quebec Trois Rivieres, Inst Rech Hydrogene, POB 500, Trois Rivieres, PQ G9A 5H7, Canada. [Zacharia, R.] Qatar Univ, Gas Proc Ctr, Coll Engn, POB 2713, Doha, Qatar. [Tylianakis, E.] Univ Crete, Dept Mat Sci & Technol, POB 2208, Iraklion 71003, Crete, Greece. [Klontzas, E.; Froudakis, G. E.; Trikalitis, P. N.] Univ Crete, Dept Chem, POB 2208, Iraklion 71003, Crete, Greece. [Steriotis, Th. A.] NCSR DEMOKRITOS, Inst Nanosci & Nanotechnol, Athens 15310, Greece. [Anton, D. L.; Hardy, B.; Tamburello, D.; Corgnale, C.] Savannah River Natl Lab, Aiken, SC 29808 USA. [van Hassel, B. A.] United Technol Res Ctr, 411 Silver Lane, E Hartford, CT 06118 USA. [Hirscher, M.] Max Planck Inst Intelligente Syst, Heisenbergstr 3, D-70569 Stuttgart, Germany. RP Broom, DP (reprint author), Hiden Isochema Ltd, 422 Europa Blvd, Warrington WA5 7TS, Cheshire, England.; Hirscher, M (reprint author), Max Planck Inst Intelligente Syst, Heisenbergstr 3, D-70569 Stuttgart, Germany. EM dbroom@hidenisochema.com; hirscher@is.mpg.de RI Hirscher, Michael/J-8030-2015; Van Hassel, Bart/F-2676-2016; Brown, Craig/B-5430-2009; Griffith University, QMNC/I-5498-2013; Trikalitis, Pantelis/E-5696-2011; OI Van Hassel, Bart/0000-0001-6551-7025; Brown, Craig/0000-0002-9637-9355; Klontzas, Emmanuel/0000-0002-1974-5198; Broom, Darren/0000-0002-1328-7376 FU Max-PlanckInstitut fur Intelligente Systeme; European Union (European Social Fund-ESF); Greek national funds through Operational Program "Education and Lifelong Learning'' of the National Strategic Reference Framework (NSRF)-Research; U.S. Department of Energy (National Nuclear Security Administration) [DE-FC36-09GO19006] FX Open access funding provided by Max-PlanckInstitut fur Intelligente Systeme. The authors acknowledge the contribution of the International Energy Agency (IEA) Hydrogen Implementing Agreement (HIA) from which this paper results, specifically the activities of Task 32: Hydrogen-based energy storage. Part of this research has been co-financed by the European Union (European Social Fund-ESF) and Greek national funds through the Operational Program "Education and Lifelong Learning'' of the National Strategic Reference Framework (NSRF)-Research Funding Program: THALES. Part of the paper is also based upon work supported by the U.S. Department of Energy (National Nuclear Security Administration) under Award Number DE-FC36-09GO19006. 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 favouring 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 196 TC 4 Z9 4 U1 16 U2 64 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0947-8396 EI 1432-0630 J9 APPL PHYS A-MATER JI Appl. Phys. A-Mater. Sci. Process. PD MAR PY 2016 VL 122 IS 3 AR 151 DI 10.1007/s00339-016-9651-4 PG 21 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA DF0PQ UT WOS:000371041700010 ER PT J AU Parilla, PA Gross, K Hurst, K Gennett, T AF Parilla, Philip A. Gross, Karl Hurst, Katherine Gennett, Thomas TI Recommended volumetric capacity definitions and protocols for accurate, standardized and unambiguous metrics for hydrogen storage materials SO APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING LA English DT Article ID GIBBSIAN SURFACE EXCESS; HIGH-PRESSURE; SORPTION MEASUREMENTS; GAS-ADSORPTION; DIVIDING SURFACE; POROUS MATERIALS; NET ADSORPTION; HELIUM; ISOTHERMS; SOLIDS AB The ultimate goal of the hydrogen economy is the development of hydrogen storage systems that meet or exceed the US DOE's goals for onboard storage in hydrogen-powered vehicles. In order to develop new materials to meet these goals, it is extremely critical to accurately, uniformly and precisely measure materials' properties relevant to the specific goals. Without this assurance, such measurements are not reliable and, therefore, do not provide a benefit toward the work at hand. In particular, capacity measurements for hydrogen storage materials must be based on valid and accurate results to ensure proper identification of promising materials for further development. Volumetric capacity determinations are becoming increasingly important for identifying promising materials, yet there exists controversy on how such determinations are made and whether such determinations are valid due to differing methodologies to count the hydrogen content. These issues are discussed herein, and we show mathematically that capacity determinations can be made rigorously and unambiguously if the constituent volumes are well defined and measurable in practice. It is widely accepted that this occurs for excess capacity determinations and we show here that this can happen for the total capacity determination. Because the adsorption volume is undefined, the absolute capacity determination remains imprecise. Furthermore, we show that there is a direct relationship between determining the respective capacities and the calibration constants used for the manometric and gravimetric techniques. Several suggested volumetric capacity figure-of-merits are defined, discussed and reporting requirements recommended. Finally, an example is provided to illustrate these protocols and concepts. C1 [Parilla, Philip A.; Hurst, Katherine; Gennett, Thomas] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Gross, Karl] H2 Technol Consulting LLC, Alamo, CA 94507 USA. RP Parilla, PA (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM Philip.Parilla@nrel.gov FU U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office FX We gratefully acknowledge support from the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office. We are also grateful for useful discussions with Channing Ahn, Richard Chahine, the Hydrogen Storage Tech Team (H2ST2) and participants of the IEA HIA Task 32. Work was performed under NREL prime contract number: DE-AC36-08GO28308. NREL is a national laboratory of the US Department of Energy Office of Energy Efficiency and Renewable Energy and Operated by the Alliance for Sustainable Energy, LLC. NR 41 TC 1 Z9 1 U1 0 U2 2 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0947-8396 EI 1432-0630 J9 APPL PHYS A-MATER JI Appl. Phys. A-Mater. Sci. Process. PD MAR PY 2016 VL 122 IS 3 AR 201 DI 10.1007/s00339-016-9654-1 PG 18 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA DF0PQ UT WOS:000371041700060 ER PT J AU Sarker, S Chandra, D Hirscher, M Dolan, M Isheim, D Wermer, J Viano, D Baricco, M Udovic, TJ Grant, D Palumbo, O Paolone, A Cantelli, R AF Sarker, S. Chandra, D. Hirscher, M. Dolan, M. Isheim, D. Wermer, J. Viano, D. Baricco, M. Udovic, T. J. Grant, D. Palumbo, O. Paolone, A. Cantelli, R. TI Developments in the Ni-Nb-Zr amorphous alloy membranes SO APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING LA English DT Review ID HYDROGEN PERMEATION PROPERTIES; H GLASSY ALLOYS; THERMAL-STABILITY; SUPERCOOLED LIQUID; CRYSTALLIZATION KINETICS; SEPARATION MEMBRANES; METAL MEMBRANES; PERMEABILITY; PD; PHASE AB Most of the global H-2 production is derived from hydrocarbon-based fuels, and efficient H-2/CO2 separation is necessary to deliver a high-purity H-2 product. Hydrogen-selective alloy membranes are emerging as a viable alternative to traditional pressure swing adsorption processes as a means for H-2/CO2 separation. These membranes can be formed from a wide range of alloys, and those based on Pd are the closest to commercial deployment. The high cost of Pd (USD similar to 31,000 kg(-1)) is driving the development of less-expensive alternatives, including inexpensive amorphous (Ni60Nb40) 100-Zr-x(x) alloys. Amorphous alloy membranes can be fabricated directly from the molten state into continuous ribbons via melt spinning and depending on the composition can exhibit relatively high hydrogen permeability between 473 and 673 K. Here we review recent developments in these low-cost membrane materials, especially with respect to permeation behavior, electrical transport properties, and understanding of local atomic order. To further understand the nature of these solids, atom probe tomography has been performed, revealing amorphous Nb-rich and Zr-rich clusters embedded in majority Ni matrix whose compositions deviated from the nominal overall composition of the membrane. C1 [Sarker, S.; Chandra, D.] Univ Nevada, Mat Sci & Engn, MS 388, Reno, NV 89557 USA. [Hirscher, M.] Max Planck Inst Intelligente Syst, Heisenbergstr 3, D-70569 Stuttgart, Germany. [Dolan, M.; Viano, D.] CSIRO, QCAT, Energy, 1 Technol Court, Pullenvale, Qld 4069, Australia. [Isheim, D.] Northwestern Univ, Mat Sci & Engn, 2220 N Campus Dr, Evanston, IL 60208 USA. [Wermer, J.] Los Alamos Natl Lab, Los Alamos, NM USA. [Baricco, M.] Univ Turin, Dept Chem, Via P Giura 9, I-10125 Turin, Italy. [Baricco, M.] Univ Turin, NIS, Via P Giura 9, I-10125 Turin, Italy. [Udovic, T. J.] NIST, Gaithersburg, MD 20899 USA. [Grant, D.] Univ Nottingham, Univ Pk, Nottingham NG7 2RD, England. [Palumbo, O.; Paolone, A.] CNR ISC, UOS La Sapienza, Piazzale A Moro 5, I-00185 Rome, Italy. [Cantelli, R.] Univ Roma La Sapienza, Piazzale Aldo Moro 5, I-00185 Rome, Italy. RP Chandra, D (reprint author), Univ Nevada, Mat Sci & Engn, MS 388, Reno, NV 89557 USA. EM dchandra@unr.edu RI Hirscher, Michael/J-8030-2015; Baricco, Marcello/B-4075-2013; OI Baricco, Marcello/0000-0002-2856-9894; Chandra, Dhanesh/0000-0001-9478-2928 FU US DOE-NNSA Grant [US DE-NA0002004] FX This research is supported by US DOE-NNSA Grant (US DE-NA0002004). NR 75 TC 2 Z9 2 U1 4 U2 14 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0947-8396 EI 1432-0630 J9 APPL PHYS A-MATER JI Appl. Phys. A-Mater. Sci. Process. PD MAR PY 2016 VL 122 IS 3 AR 168 DI 10.1007/s00339-016-9650-5 PG 9 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA DF0PQ UT WOS:000371041700027 ER PT J AU Kurylo, MP Grandfield, K Marshall, GW Altoe, V Aloni, S Ho, SP AF Kurylo, Michael P. Grandfield, Kathryn Marshall, Grayson W. Altoe, Virginia Aloni, Shaul Ho, Sunita P. TI Effect of proteoglycans at interfaces as related to location, architecture, and mechanical cues SO ARCHIVES OF ORAL BIOLOGY LA English DT Article DE Interfaces; Glycosaminoglycans; Tissue recovery; Tissue mechanics; Indentation ID CEMENTO-DENTINAL JUNCTION; TOOTH FIBROUS JOINT; PERIODONTAL-LIGAMENT; IMMUNOHISTOCHEMICAL LOCALIZATION; CHEMICAL-COMPOSITION; COLLAGEN FIBRILS; ATTACHMENT SITES; BONE; TEETH; GLYCOSAMINOGLYCANS AB Introduction: Covalently bound functional GAGs orchestrate tissue mechanics through time-dependent characteristics. Objective: The role of specific glycosaminoglycans (GAGs) at the ligament cementum and cementum dentin interfaces within a human periodontal complex were examined. Matrix swelling and resistance to compression under health and modeled diseased states was investigated. Materials and methods: The presence of keratin sulfate (KS) and chondroitin sulfate (CS) GAGs at the ligament cementum and cementum dentin interfaces in human molars (N= 5) was illustrated by using enzymes, atomic force microscopy (AFM), and AFM-based nanoindentation. The change in physical characteristics of modeled diseased states through sequential digestion of keratin sulfate (KS) and chondroitin sulfate (CS) GAGs was investigated. One-way ANOVA tests with P < 0.05 were performed to determine significant differences between groups. Additionally, the presence of mineral within the seemingly hygroscopic interfaces was investigated using transmission electron microscopy. Results: Immunohistochemistry (N=3) indicated presence of biglycan and fibromodulin small leucine rich proteoglycans at the interfaces. Digestion of matrices with enzymes confirmed the presence of KS and CS GAGs at the interfaces by illustrating a change in tissue architecture and mechanics. A significant increase in height (nm), decrease in elastic modulus (GPa), and tissue deformation rate (nm/s) of the PDL-C attachment site (215 +/- 63-424 +/- 94 nm; 1.5 +/- 0.7-0.4 +/- 0.2 GPa; 21 +/- 7-48 +/- 22 nm/s), and cementum dentin interface (122 +/- 69-360 +/- 159 nm; 2.9 +/- 13-0.7 +/- 0.3 GPa; 18 +/- 4-30 +/- 6 nm/s) was observed. Conclusions: The sequential removal of GAGs indicated loss in intricate structural hierarchy of hygroscopic interfaces. From a mechanics perspective, GAGs provide tissue recovery/resilience. The results of this study provide insights into the role of GAGs toward conserved tooth movement in the socket in response to mechanical loads, and modulation of potentially deleterious strain at tissue interfaces. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Kurylo, Michael P.; Grandfield, Kathryn; Marshall, Grayson W.; Ho, Sunita P.] Univ Calif San Francisco, Sch Dent, Dept Prevent & Restorat Dent Sci, Div Biomat & Bioengn, San Francisco, CA 94143 USA. [Altoe, Virginia; Aloni, Shaul] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat, Mol Foundry, Berkeley, CA 94720 USA. RP Ho, SP (reprint author), Univ Calif San Francisco, Sch Dent, Dept Prevent & Restorat Dent Sci, Div Biomat & Bioengn, San Francisco, CA 94143 USA. EM Sunita.ho@ucsf.edu FU NIH/NIDCR [R00DE018212]; NIH/NCRR [S10RR026645]; Department of Preventive and Restorative Dental Sciences, UCSF; Faculty of Engineering, McMaster University (Hamilton, Canada); Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231]; [NIH/NIDCR-R01DE022032] FX The authors acknowledge funding support NIH/NIDCR R00DE018212 (SPH), NIH/NIDCR-R01DE022032 (SPH), NIH/NCRR S10RR026645, (SPH) and Department of Preventive and Restorative Dental Sciences, UCSF; Faculty of Engineering, McMaster University (Hamilton, Canada) (KG). In addition, assistance from national facilities through user based program was provided by The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA. Work at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 38 TC 1 Z9 1 U1 3 U2 6 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0003-9969 EI 1879-1506 J9 ARCH ORAL BIOL JI Arch. Oral Biol. PD MAR PY 2016 VL 63 BP 82 EP 92 DI 10.1016/j.archoralbio.2015.11.021 PG 11 WC Dentistry, Oral Surgery & Medicine SC Dentistry, Oral Surgery & Medicine GA DE7RD UT WOS:000370833500011 PM 26741830 ER PT J AU Chien, YC Burwell, AK Saeki, K Fernandez-Martinez, A Pugach, MK Nonomura, G Habelitz, S Ho, SP Rapozo-Hilo, M Featherstone, JD Marshall, SJ Marshall, GW AF Chien, Y-C Burwell, A. K. Saeki, K. Fernandez-Martinez, A. Pugach, M. K. Nonomura, G. Habelitz, S. Ho, S. P. Rapozo-Hilo, M. Featherstone, J. D. Marshall, S. J. Marshall, G. W. TI Distinct decalcification process of dentin by different cariogenic organic acids: Kinetics, ultrastructure and mechanical properties SO ARCHIVES OF ORAL BIOLOGY LA English DT Article DE Dentin caries models; Demineralization kinetics; AFM-nanoindenation; MicroXCT; TEM; SAXS ID X-RAY-SCATTERING; ATOMIC-FORCE MICROSCOPY; COLLAGEN IN-SITU; CARIES LESIONS; MATRIX METALLOPROTEINASES; ENAMEL DEMINERALIZATION; QUANTITATIVE-ANALYSIS; ELECTRON-MICROSCOPY; MINERAL CRYSTALS; REMINERALIZATION AB Objectives: We studied artificial dentin lesions in human teeth generated by lactate and acetate buffers (pH 5.0), the two most abundant acids in caries. The objective of this study was to determine differences in mechanical properties, mineral density profiles and ultrastructural variations of two different artificial lesions with the same approximate depth. Methods: 0.05 M (pH 5.0) acetate or lactate buffer was used to create 1) 180 mu m-deep lesions in non-carious human dentin blocks (acetate 130 h; lactate 14days); (2) demineralized, similar to 180 mu m-thick non-carious dentin discs (3 weeks). We performed nanoindentation to determine mechanical properties across the hydrated lesions, and micro X-ray computed tomography (MicroXCT) to determine mineral profiles. Ultrastructure in lesions was analyzed by TEM/selected area electron diffraction (SAED). Demineralized dentin discs were analyzed by small angle X-ray scattering (SAXS). Results: Diffusion-dominated demineralization was shown based on the linearity between lesion depths versus the square root of exposure time in either solution, with faster kinetics in acetate buffer. Nanoindentation revealed lactate induced a significantly sharper transition in reduced elastic modulus across the lesions. MicroXCT showed lactate demineralized lesions had swelling and more disorganized matrix structure, whereas acetate lesions had abrupt X-ray absorption near the margin. At the ultrastructural level, TEM showed lactate was more effective in removing minerals from the collagenous matrix, which was confirmed by SAXS analysis. Conclusions: These findings indicated the different acids yielded lesions with different characteristics that could influence lesion formation resulting in their distinct predominance in different caries activities, and these differences may impact strategies for dentin caries remineralization. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Chien, Y-C; Burwell, A. K.; Saeki, K.; Pugach, M. K.; Nonomura, G.; Habelitz, S.; Ho, S. P.; Rapozo-Hilo, M.; Featherstone, J. D.; Marshall, S. J.; Marshall, G. W.] Univ Calif San Francisco, Dept Prevent & Restorat Dent Sci, Div Biomat & Bioengn, San Francisco, CA 94143 USA. [Chien, Y-C; Fernandez-Martinez, A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Fernandez-Martinez, A.] CNRS, ISTerre, BP 53X, F-38041 Grenoble 9, France. [Fernandez-Martinez, A.] Univ Grenoble, BP 53X, F-38041 Grenoble 9, France. [Pugach, M. K.] Forsyth Inst, Dept Mineralized Tissue Biol, 245 First St, Cambridge, MA 02142 USA. RP Marshall, GW (reprint author), Univ Calif San Francisco, Dept Prevent & Restorat Dent Sci, San Francisco, CA 94143 USA. EM gw.marshall@ucsf.edu FU National Institute of Dental and Craniofacial Research of the National Institutes of Health [R01DE016849]; NIH/NCRR [S10RR026645]; CTSI-SOS [000166]; Fonds de recherche en sante du Quebec (FRSQ); Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231] FX Research reported in this publication was supported by the National Institute of Dental and Craniofacial Research of the National Institutes of Health under grant number R01DE016849. Additional support was provided by NIH/NCRR S10RR026645 for MicroXCT and CTSI-SOS Grant Award # 000166 for AFM and nanoindentation. Fellowship support was provided for Y-C Chien by Fonds de recherche en sante du Quebec (FRSQ). SAXS studies were carried out at the Advanced Light Source at Lawrence Berkeley National Laboratory and were 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. Conceived and designed the experiments: YCC, AB, KS, JDF, SJM, GWM. Performed the experiments: YCC, AB, KS, AFM, MKP, GN, MRH. Analyzed the data: YCC, AB, KS, AFM, MKP, SH, SPH. Wrote the paper: YCC, AB, AFM, MKP. Edited and contributed interpretation: KS, SH, SPH, JDF, SJM, GWM. NR 72 TC 0 Z9 0 U1 5 U2 12 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0003-9969 EI 1879-1506 J9 ARCH ORAL BIOL JI Arch. Oral Biol. PD MAR PY 2016 VL 63 BP 93 EP 105 DI 10.1016/j.archoralbio.2015.10.001 PG 13 WC Dentistry, Oral Surgery & Medicine SC Dentistry, Oral Surgery & Medicine GA DE7RD UT WOS:000370833500012 PM 26745819 ER PT J AU Archibald, RF Gotthelf, EV Ferdman, RD Kaspi, VM Guillot, S Harrison, FA Keane, EF Pivovaroff, MJ Stern, D Tendulkar, SP Tomsick, JA AF Archibald, R. F. Gotthelf, E. V. Ferdman, R. D. Kaspi, V. M. Guillot, S. Harrison, F. A. Keane, E. F. Pivovaroff, M. J. Stern, D. Tendulkar, S. P. Tomsick, J. A. TI A HIGH BRAKING INDEX FOR A PULSAR SO ASTROPHYSICAL JOURNAL LETTERS LA English DT Article DE pulsars: general; pulsars: individual (PSR J1640-4631); stars: neutron ID NEUTRON-STARS; RADIO PULSARS; SPIN-DOWN; MAGNETOSPHERE; RADIATION; EVOLUTION; SIGNALS; MODELS AB We present a phase-coherent timing solution for PSR. J1640-4631, a young 206 ms pulsar using X-ray timing observations taken with NuSTAR. Over this timing campaign, we have measured the braking index of PSR. J1640-4631 to be n = 3.15 +/- 0.03. Using a series of simulations, we argue that this unusually high braking index is not due to timing noise, but is intrinsic to the pulsar's spin-down. We cannot, however, rule out contamination due to an unseen glitch recovery, although the recovery timescale would have to be longer than most yet observed. If this braking index is eventually proven to be stable, it demonstrates that pulsar braking indices greater than three are allowed in nature; hence, other physical mechanisms such as mass or magnetic quadrupoles are important in pulsar spin-down. We also present a 3 sigma upper limit on the pulsed flux at 1.4 GHz of 0.018 mJy. C1 [Archibald, R. F.; Ferdman, R. D.; Kaspi, V. M.; Tendulkar, S. P.] McGill Univ, Dept Phys, 3600 Univ St, Montreal, PQ H3A 2T8, Canada. [Archibald, R. F.; Ferdman, R. D.; Kaspi, V. M.; Tendulkar, S. P.] McGill Univ, McGill Space Inst, 3600 Univ St, Montreal, PQ H3A 2T8, Canada. [Gotthelf, E. V.] Columbia Univ, Columbia Astrophys Lab, 550 West 120th St, New York, NY 10027 USA. [Guillot, S.] Pontificia Univ Catolica Chile, Inst Astrofis, Ave Vicuna Mackenna 4860, Santiago 7820436, Chile. [Harrison, F. A.] CALTECH, Cahill Ctr Astrophys, 1216 East Calif Blvd, Pasadena, CA 91125 USA. [Keane, E. F.] SKA Org, Jodrell Bank Observ, Macclesfield SK11 9DL, Cheshire, England. [Pivovaroff, M. J.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. [Stern, D.] CALTECH, Jet Prop Lab, 4800 Oak Grove Dr, Pasadena, CA 91109 USA. [Tomsick, J. A.] Univ Calif Berkeley, Space Sci Lab, 7 Gauss Way, Berkeley, CA 94720 USA. RP Archibald, RF (reprint author), McGill Univ, Dept Phys, 3600 Univ St, Montreal, PQ H3A 2T8, Canada.; Archibald, RF (reprint author), McGill Univ, McGill Space Inst, 3600 Univ St, Montreal, PQ H3A 2T8, Canada. FU National Aeronautics and Space Administration; Commonwealth of Australia for operation as a National Facility; NSERC Alexander Graham Bell Canada Graduate Scholarship; National Aeronautics and Space Administration through Chandra Award [GO5-16061X]; NSERC Discovery Grant and Accelerator Supplement; Centre de Recherche en Astrophysique du Quebec; R. Howard Webster Foundation Fellowship from the Canadian Institute; Canada Research Chairs Program; Lorne Trottier Chair in Astrophysics and Cosmology; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work made use of data from the NuSTAR mission, a project led by the California Institute of Technology, managed by the Jet Propulsion Laboratory, and funded by the National Aeronautics and Space Administration. Parkes radio telescope is part of the Australia Telescope National Facility, which is funded by the Commonwealth of Australia for operation as a National Facility managed by CSIRO. We also thank an anonymous referee for helpful comments that improved the manuscript. R.F.A. acknowledges support from an NSERC Alexander Graham Bell Canada Graduate Scholarship. E.V.G. received support from the National Aeronautics and Space Administration through Chandra Award Number GO5-16061X issued by the Chandra X-ray Observatory Center, which is operated by the Smithsonian Astrophysical Observatory for and on behalf of the National Aeronautics Space Administration under contract NAS8-03060. V.M.K. receives support from an NSERC Discovery Grant and Accelerator Supplement, Centre de Recherche en Astrophysique du Quebec, an R. Howard Webster Foundation Fellowship from the Canadian Institute for Advanced Study, the Canada Research Chairs Program, and the Lorne Trottier Chair in Astrophysics and Cosmology. 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. NR 24 TC 13 Z9 13 U1 2 U2 2 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 2041-8205 EI 2041-8213 J9 ASTROPHYS J LETT JI Astrophys. J. Lett. PD MAR 1 PY 2016 VL 819 IS 1 AR L16 DI 10.3847/2041-8205/819/1/L16 PG 5 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA DF0QO UT WOS:000371044200016 ER PT J AU Williams, CL Westover, TL Emerson, RM Tumuluru, JS Li, CL AF Williams, C. Luke Westover, Tyler L. Emerson, Rachel M. Tumuluru, Jaya Shankar Li, Chenlin TI Sources of Biomass Feedstock Variability and the Potential Impact on Biofuels Production SO BIOENERGY RESEARCH LA English DT Review DE Biomass; Composition; Variability; Conversion; Biochemical; Thermochemical ID FAST PYROLYSIS PROCESSES; CORN STOVER COMPOSITION; HYDROTHERMAL LIQUEFACTION; LIGNOCELLULOSIC BIOMASS; ENZYMATIC-HYDROLYSIS; CHEMICAL-COMPOSITION; WATER TECHNOLOGIES; ETHANOL-PRODUCTION; ENERGY-PRODUCTION; SOUTHERN IOWA AB Terrestrial lignocellulosic biomass has the potential to be a carbon neutral and domestic source of fuels and chemicals. However, the innate variability of biomass resources, such as herbaceous and woody materials, and the inconsistency within a single resource due to disparate growth and harvesting conditions, presents challenges for downstream processes which often require materials that are physically and chemically consistent. Intrinsic biomass characteristics, including moisture content, carbohydrate and ash compositions, bulk density, and particle size/shape distributions are highly variable and can impact the economics of transforming biomass into value-added products. For instance, ash content increases by an order of magnitude between woody and herbaceous feedstocks (from similar to 0.5 to 5 %, respectively) while lignin content drops by a factor of two (from similar to 30 to 15 %, respectively). This increase in ash and reduction in lignin leads to biofuel conversion consequences, such as reduced pyrolysis oil yields for herbaceous products as compared to woody material. In this review, the sources of variability for key biomass characteristics are presented for multiple types of biomass. Additionally, this review investigates the major impacts of the variability in biomass composition on four conversion processes: fermentation, hydrothermal liquefaction, pyrolysis, and direct combustion. Finally, future research processes aimed at reducing the detrimental impacts of biomass variability on conversion to fuels and chemicals are proposed. (C) 2015 Battelle Energy Alliance, LLC, contract manager for Idaho National Laboratory. C1 [Williams, C. Luke; Westover, Tyler L.; Emerson, Rachel M.; Tumuluru, Jaya Shankar; Li, Chenlin] Idaho Natl Lab, Biofuels & Renewable Energy Technol Dept, Idaho Falls, ID USA. RP Williams, CL (reprint author), Idaho Natl Lab, Biofuels & Renewable Energy Technol Dept, Idaho Falls, ID USA. EM luke.williams@inl.gov OI Williams, Luke/0000-0002-1935-0110 FU US DOE, Office of Energy Efficiency and Renewable Energy, BioEnergy Technologies Office under DOE Idaho Operations Office [DE-AC07-05ID14517] FX This research was supported by the US DOE, Office of Energy Efficiency and Renewable Energy, BioEnergy Technologies Office, under DOE Idaho Operations Office Contract No. DE-AC07-05ID14517. NR 121 TC 9 Z9 9 U1 14 U2 57 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD MAR PY 2016 VL 9 IS 1 BP 1 EP 14 DI 10.1007/s12155-015-9694-y PG 14 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA DE7KV UT WOS:000370816300001 ER PT J AU Canter, CE Dunn, JB Han, J Wang, ZC Wang, M AF Canter, Christina E. Dunn, Jennifer B. Han, Jeongwoo Wang, Zhichao Wang, Michael TI Policy Implications of Allocation Methods in the Life Cycle Analysis of Integrated Corn and Corn Stover Ethanol Production SO BIOENERGY RESEARCH LA English DT Article DE Ethanol; Corn; Corn stover; GHG emissions; Integrated facility; Life cycle analysis ID TECHNOECONOMIC ANALYSIS; SYSTEMS AB A biorefinery may produce multiple fuels from more than one feedstock. The ability of these fuels to qualify as one of the four types of biofuels under the US Renewable Fuel Standard and to achieve a low carbon intensity score under California's Low Carbon Fuel Standard can be strongly influenced by the approach taken to their life cycle analysis (LCA). For example, in facilities that may co-produce corn grain and corn stover ethanol, the ethanol production processes can share the combined heat and power (CHP) that is produced from the lignin and liquid residues from stover ethanol production. We examine different LCA approaches to corn grain and stover ethanol production considering different approaches to CHP treatment. In the baseline scenario, CHP meets the energy demands of stover ethanol production first, with additional heat and electricity generated sent to grain ethanol production. The resulting greenhouse gas (GHG) emissions for grain and stover ethanol are 57 and 25 g-CO(2)eq/MJ, respectively, corresponding to a 40 and 74 % reduction compared to the GHG emissions of gasoline. We illustrate that emissions depend on allocation of burdens of CHP production and corn farming, along with the facility capacities. Co-product handling techniques can strongly influence LCA results and should therefore be transparently documented. C1 [Canter, Christina E.; Dunn, Jennifer B.; Han, Jeongwoo; Wang, Michael] Argonne Natl Lab, Div Energy Syst, Syst Assessment Grp, 9700 South Cass Ave, Argonne, IL 60439 USA. [Wang, Zhichao] EcoEngineers, 300 East Locust St,Suite 313, Des Moines, IA 50309 USA. RP Canter, CE; Dunn, JB (reprint author), Argonne Natl Lab, Div Energy Syst, Syst Assessment Grp, 9700 South Cass Ave, Argonne, IL 60439 USA. EM ccanter@anl.gov; jdunn@anl.gov; jhan@anl.gov; zwang@ecoengineers.us; mqwang@anl.gov OI Canter, Christina/0000-0003-2515-4869 FU Bioenergy Technologies Office (BETO) of the Office of Energy Efficiency and Renewable Energy of the United States Department of Energy [DE-AC02-06CH11357] FX This work was supported by the Bioenergy Technologies Office (BETO) of the Office of Energy Efficiency and Renewable Energy of the United States Department of Energy, under Contract DE-AC02-06CH11357. The authors thank Alicia Lindauer, Kristen Johnson, and Zia Haq of the Bioenergy Technologies Office for their support and guidance. NR 32 TC 5 Z9 5 U1 4 U2 8 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD MAR PY 2016 VL 9 IS 1 BP 77 EP 87 DI 10.1007/s12155-015-9664-4 PG 11 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA DE7KV UT WOS:000370816300009 ER PT J AU Sharma, MK Sharma, R Cao, PJ Harkenrider, M Jenkins, J Grimwood, J Zhang, JY Udvardi, MK Schmutz, J Ronald, PC AF Sharma, Manoj K. Sharma, Rita Cao, Peijian Harkenrider, Mitch Jenkins, Jerry Grimwood, Jane Zhang, Jiyi Udvardi, Michael K. Schmutz, Jeremy Ronald, Pamela C. TI Targeted Switchgrass BAC Library Screening and Sequence Analysis Identifies Predicted Biomass and Stress Response-Related Genes SO BIOENERGY RESEARCH LA English DT Article DE BAC library; Biofuel; Cellulose synthase; Glycoside hydrolase; Glycosyltransferase; Kinase; Screening; Stress and switchgrass ID ORYZA-SATIVA L.; CELL-WALL; PHYLOGENOMIC DATABASE; CELLULOSE SYNTHESIS; ETHANOL-PRODUCTION; PANICUM-VIRGATUM; EXO-GLUCANASE; RICE; PROTEIN; ARABIDOPSIS AB To identify switchgrass homologs of rice genes, known/predicted to control biomass and stress response-related traits, we screened 96,000 clones from two switchgrass bacterial artificial chromosome (BAC) libraries. Full-length sequencing of 311 BAC clones revealed sequence for similar to 3.2 % (51.7 Mb) of the switchgrass genome, coding for 3948 genes. A comparison with Arabidopsis and five grass genomes revealed that switchgrass genes share the highest number of homologs with rice (95.5 %) followed by foxtail millet (91.7 %) and Sorghum (91.5 %). One hundred eighteen of the annotated genes are unique to switchgrass. Gene annotation and ontology analysis revealed 695 genes belonging to gene families targeted in the screening. These include 350 kinase, 203 glycosyltransferase (GT), 109 glycoside hydrolase (GH), and 33 ethylene responsive transcription factor (ERF) family genes. Rice homologs of 65 genes, identified here, have demonstrated roles in bioenergy-relevant traits. These include 14 GT2 family genes involved in the synthesis of cellulose and hemicelluloses. Comparative expression analysis in six switchgrass organs revealed a conserved expression pattern for three cellulose synthase (CesA1, CesA2, and CesA9) and five cellulose-synthase-like genes (CslA2, CslA11, CslC1, CslD4, and CslE6). CslF genes that encode mixed linkage glucans are expressed in wider range of tissues in switchgrass compared with rice. C1 [Sharma, Manoj K.; Sharma, Rita; Harkenrider, Mitch; Ronald, Pamela C.] Univ Calif Davis, Dept Plant Pathol, Davis, CA 95616 USA. [Sharma, Manoj K.; Sharma, Rita; Harkenrider, Mitch; Ronald, Pamela C.] Univ Calif Davis, Genome Ctr, Davis, CA 95616 USA. [Sharma, Manoj K.; Sharma, Rita; Ronald, Pamela C.] Joint BioEnergy Inst, Emeryville, CA USA. [Sharma, Manoj K.] Jawaharlal Nehru Univ, Sch Biotechnol, New Delhi 110067, India. [Sharma, Rita] Jawaharlal Nehru Univ, Sch Computat & Integrat Sci, New Delhi 110067, India. [Cao, Peijian] Zhengzhou Tobacco Res Inst, China Tobacco Gene Res Ctr, Zhengzhou, Peoples R China. [Jenkins, Jerry; Grimwood, Jane; Schmutz, Jeremy] HudsonAlpha Inst Biotechnol, Huntsville, AL USA. [Jenkins, Jerry; Grimwood, Jane; Schmutz, Jeremy] Joint Genome Inst, Dept Energy, Walnut Creek, CA USA. [Zhang, Jiyi; Udvardi, Michael K.] Samuel Roberts Noble Fdn Inc, Div Plant Biol, Ardmore, OK USA. RP Ronald, PC (reprint author), Univ Calif Davis, Dept Plant Pathol, Davis, CA 95616 USA.; Ronald, PC (reprint author), Univ Calif Davis, Genome Ctr, Davis, CA 95616 USA.; Ronald, PC (reprint author), Joint BioEnergy Inst, Emeryville, CA USA. EM pcronald@ucdavis.edu RI Schmutz, Jeremy/N-3173-2013 OI Schmutz, Jeremy/0000-0001-8062-9172 FU Office of Science of the US Department of Energy [DE-AC02-05CH11231]; BioEnergy Science Center [DE-PS02-06ER64304]; NSF CREATE-IGERT program at UC Davis [DGE-0653984]; Office of Biological and Environmental Research of the US, Joint BioEnergy Institute FX This work was primarily supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231 to US Department of Energy Joint Genome Institute and Office of Biological and Environmental Research of the US, Joint BioEnergy Institute, and to the BioEnergy Science Center (grant number DE-PS02-06ER64304). Partial funding for this research was provided by the NSF CREATE-IGERT program at UC Davis (Award Number DGE-0653984). NR 67 TC 1 Z9 1 U1 6 U2 16 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD MAR PY 2016 VL 9 IS 1 BP 109 EP 122 DI 10.1007/s12155-015-9667-1 PG 14 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA DE7KV UT WOS:000370816300012 ER PT J AU Chen, X Ma, Q Rao, XL Tang, YH Wang, Y Li, GY Zhang, C Mao, XZ Dixon, R Xu, Y AF Chen, Xin Ma, Qin Rao, Xiaolan Tang, Yuhong Wang, Yan Li, Gaoyang Zhang, Chi Mao, Xizeng Dixon, Richard A. Xu, Ying TI Genome-Scale Identification of Cell-Wall-Related Genes in Switchgrass through Comparative Genomics and Computational Analyses of Transcriptomic Data SO BIOENERGY RESEARCH LA English DT Article DE Switchgrass; Plant cell wall; Homology mapping; Co-expression analysis ID BIOMASS RECALCITRANCE; COEXPRESSION NETWORK; PANICUM-VIRGATUM; EXPRESSION DATA; BIOFUELS; BIOLOGY; ARABIDOPSIS; IMPROVEMENT; DISCOVERY; ENERGY AB Large numbers of plant cell-wall (CW)-related genes have been identified or predicted in several plant genomes such as Arabidopsis thaliana, Oryza sativa (rice), and Zea mays (maize), as results of intensive studies of these organisms in the past 2 decades. However, no such gene list has been identified in switchgrass (Panicum virgatum), a key bioenergy crop. Here, we present a computational study for prediction of CW genes in switchgrass using a two-step procedure: (i) homology mapping of all annotated CW genes in the fore-mentioned species to switchgrass, giving rise to a total of 991 genes, and (ii) candidate prediction of CW genes based on switchgrass genes co-expressed with the 991 genes under a large number of experimental conditions. Specifically, our co-expression analyses using the 991 genes as seeds led to the identification of 104 large clusters of co-expressed genes, each referred to as a co-expression module (CEM), covering 830 of the 991 genes plus 823 additional genes that are strongly co-expressed with some of the 104 CEMs. These 1653 genes represent our prediction of CW genes in switchgrass, 112 of which are homologous to predicted CW genes in Arabidopsis. Functional inference of these genes is conducted to derive the possible functional relations among these predicted CW genes. Overall, these data may offer a highly useful information source for cell-wall biologists of switchgrass as well as plants in general. C1 [Chen, Xin; Wang, Yan; Li, Gaoyang; Xu, Ying] Jilin Univ, Coll Comp Sci & Technol, Changchun 130023, Peoples R China. [Chen, Xin; Wang, Yan; Li, Gaoyang; Xu, Ying] Jilin Univ, Sch Publ Hlth, Changchun 130023, Peoples R China. [Chen, Xin; Ma, Qin; Li, Gaoyang; Zhang, Chi; Mao, Xizeng; Xu, Ying] Univ Georgia, Dept Biochem & Mol Biol, Computat Syst Biol Lab, Athens, GA 30602 USA. [Chen, Xin; Ma, Qin; Li, Gaoyang; Zhang, Chi; Mao, Xizeng; Xu, Ying] Univ Georgia, Inst Bioinformat, Athens, GA 30602 USA. [Chen, Xin; Ma, Qin; Rao, Xiaolan; Tang, Yuhong; Dixon, Richard A.; Xu, Ying] BioEnergy Sci Ctr BESC, US Dept Energy, Oak Ridge, TN 37831 USA. [Rao, Xiaolan; Dixon, Richard A.] Univ N Texas, Dept Biol Sci, Denton, TX 76203 USA. [Tang, Yuhong] Samuel Roberts Noble Fdn Inc, Div Plant Biol, Ardmore, OK 73401 USA. [Ma, Qin] S Dakota State Univ, Dept Plant Sci, Brookings, SD 57006 USA. [Mao, Xizeng] MD Anderson Canc Ctr, Inst Appl Canc Ctr, Houston, TX 77054 USA. [Xu, Ying] Univ Georgia, A110 Life Sci Bldg, Athens, GA 30602 USA. RP Xu, Y (reprint author), Jilin Univ, Coll Comp Sci & Technol, Changchun 130023, Peoples R China.; Xu, Y (reprint author), Jilin Univ, Sch Publ Hlth, Changchun 130023, Peoples R China.; Xu, Y (reprint author), Univ Georgia, Dept Biochem & Mol Biol, Computat Syst Biol Lab, Athens, GA 30602 USA.; Xu, Y (reprint author), Univ Georgia, Inst Bioinformat, Athens, GA 30602 USA.; Xu, Y (reprint author), BioEnergy Sci Ctr BESC, US Dept Energy, Oak Ridge, TN 37831 USA.; Xu, Y (reprint author), Univ Georgia, A110 Life Sci Bldg, Athens, GA 30602 USA. EM xyn@bmb.uga.edu FU National Science Foundation [DEB-0830024, DBI-0542119]; DOE BioEnergy Science Center grant [DE-PS02-06ER64304]; Office of Biological and Environmental Research in the Department of Energy Office of Science; Agriculture Experiment Station; Biochemical Spatio-temporal Network Resource Center of South Dakota State University [3SP680] FX This work was supported in part by the National Science Foundation (DEB-0830024 and DBI-0542119) and the DOE BioEnergy Science Center grant (DE-PS02-06ER64304), which is supported by the Office of Biological and Environmental Research in the Department of Energy Office of Science. This work was also supported in part by the Agriculture Experiment Station and the Biochemical Spatio-temporal Network Resource Center (3SP680) of South Dakota State University. NR 29 TC 3 Z9 3 U1 4 U2 16 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD MAR PY 2016 VL 9 IS 1 BP 172 EP 180 DI 10.1007/s12155-015-9674-2 PG 9 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA DE7KV UT WOS:000370816300017 ER PT J AU Sykes, VR Allen, FL Mielenz, JR Stewart, CN Windham, MT Hamilton, CY Rodriguez, M Yee, KL AF Sykes, Virginia R. Allen, Fred L. Mielenz, Jonathan R. Stewart, C. Neal, Jr. Windham, Mark T. Hamilton, Choo Y. Rodriguez, Miguel, Jr. Yee, Kelsey L. TI Reduction of Ethanol Yield from Switchgrass Infected with Rust Caused by Puccinia emaculata SO BIOENERGY RESEARCH LA English DT Article DE NIRS; Rust; Puccinia emaculata; Switchgrass; Ethanol; SSF; Panicum virgatum ID PANICUM-VIRGATUM; LIGNIN; FORAGE; FUNGI; DIGESTIBILITY; CALCIUM; QUALITY; TISSUE AB Switchgrass (Panicum virgatum) is an important biofuel crop candidate thought to have low disease susceptibility. As switchgrass production becomes more prevalent, monoculture and production fields in close proximity to one another may increase the spread and severity of diseases such as switchgrass rust caused by the pathogen Puccinia emaculata. The objective of this research was to examine the impact of rust on ethanol yield in switchgrass. In 2010 and 2012, naturally infected leaves from field-grown 'Alamo' and 'Kanlow' in Knoxville, TN (2010, 2012) and Crossville, TN (2012) were visually categorized as exhibiting low, medium, or high disease based on the degree of chlorosis and sporulation. P. emaculata was isolated from each disease range to confirm infection. Samples from 2010 were acid/heat pretreated and subjected to two runs of simultaneous saccharification and fermentation (SSF) with Saccharomyces cerevisiae D(5)A to measure ethanol yield. Near-infrared spectroscopy (NIRS) was used to estimate ethanol yield for 2012 samples. SSF and NIRS data were analyzed separately using ANOVA. Disease level effects were significant within both models (P < 0.05) and both models explained a large amount of variation in ETOH (SSF: R (2) = 0.99, NIRS: R (2) = 0.99). In the SSF dataset, ethanol was reduced by 35 % in samples exhibiting medium disease symptoms and by 55 % in samples exhibiting high disease symptoms. In the NIRS dataset, estimated ethanol was reduced by 10 % in samples exhibiting medium disease symptoms and by 21 % in samples exhibiting high disease symptoms. Results indicate that switchgrass rust will likely have a negative impact on ethanol yield in switchgrass grown as a biofuel crop. C1 [Sykes, Virginia R.; Allen, Fred L.; Stewart, C. Neal, Jr.] Univ Tennessee, Dept Plant Sci, 252 Ellington Plant Sci,2431 Joe Johnson Dr, Knoxville, TN 37996 USA. [Mielenz, Jonathan R.; Stewart, C. Neal, Jr.; Hamilton, Choo Y.; Rodriguez, Miguel, Jr.; Yee, Kelsey L.] Oak Ridge Natl Lab, Bioenergy Sci Ctr, Oak Ridge, TN 37831 USA. [Windham, Mark T.] Univ Tennessee, Dept Entomol & Plant Pathol, 2505 EJ Chapman Dr,370 Plant Biotechnol Bldg, Knoxville, TN 37996 USA. [Rodriguez, Miguel, Jr.] Oak Ridge Natl Lab, Bioconvers Sci & Technol BioSci Div, Oak Ridge, TN 37831 USA. [Mielenz, Jonathan R.] White Cliff Biosyst, Rockwood, TN 37854 USA. [Hamilton, Choo Y.] Ctr Renewable Carbon, 2506 Jacob Dr, Knoxville, TN 37996 USA. [Yee, Kelsey L.] Genomatica Inc, 4757 Nexus Ctr Dr, San Diego, CA 92121 USA. RP Sykes, VR (reprint author), Univ Tennessee, Dept Plant Sci, 252 Ellington Plant Sci,2431 Joe Johnson Dr, Knoxville, TN 37996 USA. EM vsykes@utk.edu OI Rodriguez, Miguel/0000-0001-5890-051X FU University of Tennessee AgResearch; BioEnergy Science Center; Office of Biological and Environmental Research in the DOE Office of Science FX We thank the funders of this research, which included the University of Tennessee AgResearch and The BioEnergy Science Center, a U.S. Department of Energy Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science. NR 35 TC 3 Z9 3 U1 2 U2 10 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD MAR PY 2016 VL 9 IS 1 BP 239 EP 247 DI 10.1007/s12155-015-9680-4 PG 9 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA DE7KV UT WOS:000370816300022 ER PT J AU Templeton, DW Wolfrum, EJ Yen, JH Sharpless, KE AF Templeton, David W. Wolfrum, Edward J. Yen, James H. Sharpless, Katherine E. TI Compositional Analysis of Biomass Reference Materials: Results from an Interlaboratory Study SO BIOENERGY RESEARCH LA English DT Article DE Biomass reference material; Compositional analysis; Sugarcane bagasse (Saccharum spp. hybrid) NIST RM 8491; Eastern cottonwood (Populus deltoides) NIST RM 8492; Monterey pine (Pinus radiata) NIST RM 8493; Wheat straw (Triticum aestivum var. Thunderbird) NIST RM 8494 ID PRETREATMENT TECHNOLOGIES; ETHANOL-PRODUCTION; BIOFUELS; VARIABILITY AB Biomass compositional methods are used to compare different lignocellulosic feedstocks, to measure component balances around unit operations and to determine process yields and therefore the economic viability of biomass-to-biofuel processes. Four biomass reference materials (RMs NIST 8491-8494) were prepared and characterized, via an interlaboratory comparison exercise in the early 1990s to evaluate biomass summative compositional methods, analysts, and laboratories. Having common, uniform, and stable biomass reference materials gives the opportunity to assess compositional data compared to other analysts, to other labs, and to a known compositional value. The expiration date for the original characterization of these RMs was reached and an effort to assess their stability and recharacterize the reference values for the remaining material using more current methods of analysis was initiated. We sent samples of the four biomass RMs to 11 academic, industrial, and government laboratories, familiar with sulfuric acid compositional methods, for recharacterization of the component reference values. In this work, we have used an expanded suite of analytical methods that are more appropriate for herbaceous feedstocks, to recharacterize the RMs' compositions. We report the median values and the expanded uncertainty values for the four RMs on a dry-mass, whole-biomass basis. The original characterization data has been recalculated using median statistics to facilitate comparisons with this data. We found improved total component closures for three out of the four RMs compared to the original characterization, and the total component closures were near 100 %, which suggests that most components were accurately measured and little double counting occurred. The major components were not statistically different in the recharacterization which suggests that the biomass materials are stable during storage and that additional components, not seen in the original characterization, were quantified here. C1 [Templeton, David W.; Wolfrum, Edward J.] Natl Renewable Energy Lab, Natl Bioenergy Ctr, 15013 Denver West Pkwy,MS 3512, Golden, CO 80401 USA. [Yen, James H.] NIST, Stat Engn Div, 100 Bur Dr,Stop 8980, Gaithersburg, MD 20899 USA. [Sharpless, Katherine E.] NIST, Div Chem Sci, 100 Bur Dr,Stop 8390, Gaithersburg, MD 20899 USA. RP Templeton, DW (reprint author), Natl Renewable Energy Lab, Natl Bioenergy Ctr, 15013 Denver West Pkwy,MS 3512, Golden, CO 80401 USA. EM David.Templeton@nrel.gov OI Wolfrum, Edward/0000-0002-7361-8931 FU US Department of Energy Office of the Biomass Program FX We acknowledge the following for developing the data used here: Y.Y. Lee and L. Kang, Auburn University, Auburn, AL; L.R. Madsen II and C. Verret, Audubon Sugar Institute, Louisiana State University Agricultural Center, St. Gabriel, LA; J. Saddler, R. Chandra, and P. Chung, University of British Columbia, Vancouver, BC, Canada; C. Wyman, T. Zhang, J. DeMartini, and M. Ebrik, University of California, Riverside, Riverside, CA; F. Matt, J.Y. Zhu, J. Ahn, and S.R. Kim, Analytical Chemistry and Microscopy Lab, Forest Products Laboratory, Madison, WI; G. Gresham, M. Cortez, J. Eaton, S. Morgan, and M. Weston, Idaho National Laboratory, Idaho Falls, ID; M. Quinn, E. Boyd, and J. Fletcher, Microbac Laboratories, Hauser Division, Boulder, CO; I. Ibarra, P. Lopez, and K. Shaffer, Monsanto, Ankeny, IA; D.W. Templeton, R. Ness, and E. Fisk, NREL, Golden, CO; M. Penner, J. Goby, and T. Junyusen, Oregon State University, Corvallis, OR; and S. Taylor, B. Dien, and P. O'Bryan, US Department of Agriculture, Agricultural Research Service, Peoria, IL. We thank Dan Schell, Chris Scarlata, and Kathy Cisar for reviewing this manuscript. This work was supported by the US Department of Energy Office of the Biomass Program. NR 30 TC 1 Z9 1 U1 3 U2 14 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD MAR PY 2016 VL 9 IS 1 BP 303 EP 314 DI 10.1007/s12155-015-9675-1 PG 12 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA DE7KV UT WOS:000370816300027 PM 27019676 ER PT J AU Hurel, N Sherman, MH Walker, IS AF Hurel, Nolwenn Sherman, Max H. Walker, Iain S. TI Sub-additivity in combining infiltration with mechanical ventilation for single zone buildings SO BUILDING AND ENVIRONMENT LA English DT Article DE Unbalanced ventilation; Infiltration; Standards; Empirical models; Superposition ID INDOOR AIR-QUALITY; RESIDENTIAL VENTILATION; SYSTEMS; ENERGY; RATES AB In determining ventilation rates, it is often necessary to combine naturally-driven infiltration, with air flows from mechanical systems. When there are balanced mechanical systems, the solution is simple additivity, because a balanced system does not impact the internal pressure of the space or the air flows through the building envelope. Unbalanced systems, however, change internal pressures and therefore can impact natural ventilation non-linearly in such a way as to make it sub-additive. Several sub-additive approaches are found in the literature, but they are not robust across the full spectrum from tight to leaky buildings and ranges of mechanical ventilation air flow rates. There are two approaches for combining natural infiltration with mechanical ventilation that require different solutions. The forward problem is to find the total air flow when adding mechanical ventilation to natural infiltration, and this application has been investigated in previous studies. The inverse problem finds the required mechanical ventilation in order to meet a total ventilation rate given a known amount of natural infiltration. This article presents the results of millions of hours of simulations of the physically correct solution, which span a broad range of climates, air leakage and structural conditions. This large dataset allows for the comparison with three literature models and the development of new robust sub-additivity models. These improved models are for use with unbalanced systems appropriate for consensus standards and guidelines for both the forward and inverse problem. They reduce errors to 1% or less and work across the air tightness spectrum. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Hurel, Nolwenn] Univ Savoie Mt Blanc, LOCIE, Campus Sci Savoie Technolac, F-73376 Le Bourget Du Lac, France. [Sherman, Max H.; Walker, Iain S.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Bldg Technol & Urban Syst Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Hurel, N (reprint author), Univ Savoie Mt Blanc, LOCIE, Campus Sci Savoie Technolac, F-73376 Le Bourget Du Lac, France. EM nolwenn.hurel@univ-smb.fr OI Sherman, Max/0000-0002-5251-8763 FU U.S. Dept. of Energy [DE-AC02-05CH11231]; French National Research Agency (ANR) through its Sustainable Cities and Buildings program (MOBAIR project) [ANR-12-VBDU-0009]; Region Rhone-Alpes FX Funding was provided by the U.S. Dept. of Energy under Contract No. DE-AC02-05CH11231, by the French National Research Agency (ANR) through its Sustainable Cities and Buildings program (MOBAIR project no ANR-12-VBDU-0009) and by the Region Rhone-Alpes. NR 23 TC 2 Z9 2 U1 2 U2 4 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 2016 VL 98 BP 89 EP 97 DI 10.1016/j.buildenv.2015.12.020 PG 9 WC Construction & Building Technology; Engineering, Environmental; Engineering, Civil SC Construction & Building Technology; Engineering GA DE9YG UT WOS:000370995200010 ER PT J AU Moon, J Kalb, PD Milian, L Northrup, PA AF Moon, Juhyuk Kalb, Paul D. Milian, Laurence Northrup, Paul A. TI Characterization of a sustainable sulfur polymer concrete using activated fillers SO CEMENT & CONCRETE COMPOSITES LA English DT Article DE Sulfur; Fly ash; Polymer; Hydrocarbon; Alternative binder; X-ray absorption spectroscopy ID RAY-ABSORPTION-SPECTROSCOPY; HEAVY PETROLEUM; FORMS; QUANTIFICATION; SOLIDIFICATION; ASPHALTENES; SPECIATION; XANES; WASTE; COALS AB Sulfur polymer concrete (SPC) is a thermoplastic composite concrete consisting of chemically modified sulfur polymer and aggregates. This study focused on the characterization of a new SPC that has been developed as a sustainable construction material. It is made from industrial by-product sulfur that is modified with activated fillers of fly ash, petroleum refinery residual oil, and sand. Unlike conventional sulfur polymer cements made using dicyclopentadiene as a chemical modifier, the use of inexpensive industrial by-products enables the new SPC to cost-effectively produce sustainable, low-carbon, thermoplastic binder that can compete with conventional hydraulic cement concretes. A series of characterization analyses was conducted including thermal analysis, X-ray diffraction, and spatially-resolved X-ray absorption spectroscopy to confirm the polymerization of sulfur induced from the presence of the oil. In addition, mechanical testing, internal pore structure analysis, and scanning electron microscope studies evaluate the performance of this new SPC as a sustainable construction material with a reduced environmental impact. Published by Elsevier Ltd. C1 [Moon, Juhyuk] SUNY Stony Brook, Dept Civil Engn, Stony Brook, NY 11794 USA. [Kalb, Paul D.; Milian, Laurence] Brookhaven Natl Lab, Biol Environm & Climate Sci Dept, Upton, NY 11973 USA. [Northrup, Paul A.] Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA. [Moon, Juhyuk] SUNY Stony Brook, 250 Heavy Engn, Stony Brook, NY 11794 USA. RP Moon, J (reprint author), SUNY Stony Brook, Dept Civil Engn, Stony Brook, NY 11794 USA.; Moon, J (reprint author), SUNY Stony Brook, 250 Heavy Engn, Stony Brook, NY 11794 USA. EM juhyuk.moon@stonybrook.edu OI Moon, Juhyuk/0000-0002-7049-892X FU U.S. Department of Energy (DOE), Office of Basic Sciences, Office of Basic Energy Sciences [DE-SC0012704]; [NSF-SBIR 13-546] FX We want to acknowledge W. Fang, T. Gyephel, and A. Thompson for their help on SEM and CT experiments. This research was funded by Award No. NSF-SBIR 13-546. Experiments were partly carried out at the Center for Functional Nanomaterials and National Synchrotron Light Source, Brookhaven National Laboratory, which are supported by the U.S. Department of Energy (DOE), Office of Basic Sciences, Office of Basic Energy Sciences, under contract no. DE-SC0012704. The X15B microspectroscopy facility was created with supports from DOE Basic Energy Science (Geosciences), National Science Foundation (Earth Science Instrumentation and Facilities), and NASA (LARS). NR 42 TC 3 Z9 3 U1 3 U2 15 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0958-9465 EI 1873-393X J9 CEMENT CONCRETE COMP JI Cem. Concr. Compos. PD MAR PY 2016 VL 67 BP 20 EP 29 DI 10.1016/j.cemconcomp.2015.12.002 PG 10 WC Construction & Building Technology; Materials Science, Composites SC Construction & Building Technology; Materials Science GA DE8SN UT WOS:000370907100003 ER PT J AU Luo, HW Xu, F AF Luo, Hong-Wei Xu, Fang TI Bioreduction and reoxidation of uranium enhanced by thiol functional groups in natural organic matter Retracted article. See vol 161, pg 563, 2016) SO CHEMOSPHERE LA English DT Article DE Uranium bioremediation; Thiol functional groups; Natural organic matter ID SHEWANELLA-ONEIDENSIS MR-1; MICROBIAL REDUCTION; SPECTROSCOPIC CHARACTERIZATION; ORGANOSULFUR COMPOUNDS; HUMIC SUBSTANCES; U(VI); ADSORPTION; COMPLEXATION; FRACTIONS; KINETICS AB Although natural organic matter (NOM) is known to affect biological reduction of U(VI) and subsequent reoxidation of U(IV), the underlying mechanisms remain unclear. This study investigated the redox reactions of sulfide with NOM to form thiol functional groups, which can greatly enhance U(VI) bioreduction and U(IV) reoxidation. Results showed that humic acid (HA) was found to be more effective than fulvic acid (FA) in producing thiol groups, both U(VI) bioreduction and U(IV) reoxidation rates increased with the increase of thiols content in HA and FA. These findings suggested that among other redox sites, thiol groups in NOM may play an important role in the electron transport between uranium and microbial cells, and are of great environmental implications because they provided direct proof that thiol groups are responsible for bioremediation and immobilization of uranium when it enters into the natural environments such as soil and groundwater. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Luo, Hong-Wei; Xu, Fang] Univ Sci & Technol China, Dept Chem, CAS Key Lab Urban Pollutant Convers, Anhua 230026, Peoples R China. [Luo, Hong-Wei] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37830 USA. [Luo, Hong-Wei] Nanyang Technol Univ, Sch Civil & Environm Engn, Singapore 639798, Singapore. RP Luo, HW (reprint author), Nanyang Technol Univ, Sch Civil & Environm Engn, Singapore 639798, Singapore. EM hwluo@ntu.edu.sg FU China Scholarship Council (CSC); State-Sponsored Scholarship Program for Graduate Students [201306340082] FX The authors gratefully acknowledge financial support provided by China Scholarship Council (CSC) and State-Sponsored Scholarship Program for Graduate Students (No. 201306340082). Dr. Baohua Gu and Hui Lin at Oak Ridge National Laboratory for technical assistance in analysis of thiol functional groups and Dr. En-Hua Yang at Nanyang Technological University for proofreading are greatly appreciated. NR 26 TC 3 Z9 3 U1 18 U2 43 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0045-6535 EI 1879-1298 J9 CHEMOSPHERE JI Chemosphere PD MAR PY 2016 VL 147 BP 20 EP 24 DI 10.1016/j.chemosphere.2015.12.092 PG 5 WC Environmental Sciences SC Environmental Sciences & Ecology GA DE7SD UT WOS:000370836100004 PM 26751128 ER PT J AU Kapoor, V Elk, M Li, X Impellitteri, CA Domingo, JWS AF Kapoor, Vikram Elk, Michael Li, Xuan Impellitteri, Christopher A. Domingo, Jorge W. Santo TI Effects of Cr(III) and Cr(VI) on nitrification inhibition as determined by SOUR, function-specific gene expression and 16S rRNA sequence analysis of wastewater nitrifying enrichments SO CHEMOSPHERE LA English DT Article DE Nitrification; SOUR; RT-qPCR; Chromium; Wastewater ID ACTIVATED-SLUDGE PROCESS; NITROSOMONAS-EUROPAEA; HEXAVALENT CHROMIUM; TRANSCRIPTIONAL RESPONSES; TANNERY WASTES; HEAVY-METALS; BACTERIA; TOXICITY; REMOVAL; PERFORMANCE AB The effect of Cr(III) and Cr(VI) on nitrification was examined with samples from nitrifying enrichment cultures using three different approaches: by measuring substrate (ammonia) specific oxygen uptake rates (SOUR), by using RT-qPCR to quantify the transcripts of functional genes involved in nitrification, and by analysis of 16S rRNA sequences to determine changes in structure and activity of the microbial communities. The nitrifying bioreactor was operated as a continuous reactor with a 24 h hydraulic retention time. The samples were exposed in batch vessels to Cr(III) (10-300 mg/L) and Cr(VI) (1-30 mg/L) for a period of 12 h. There was considerable,decrease in SOUR with increasing dosages for both Cr(Ill) and Cr(VI), however Cr(VI) was more inhibitory than Cr(III). Based on the RT-qPCR data, there was reduction in the transcript levels of amoA and hao for increasing Cr(III) dosage, which corresponded well with the ammonia oxidation activity measured via SOUR. For Cr(VI) exposure, there was comparatively little reduction in amoA expression while hao expression decreased for 1-3 mg/L Cr(VI) and increased at 30 mg/L Cr(VI). While Nitrosomonas spp. were the dominant bacteria in the bioreactor, based on 16S rRNA sequencing, there was a considerable reduction in Nitrosomonas activity upon exposure to 300 mg/ L Cr(III). In contrast, a relatively small reduction in activity was observed at 30 mg/L Cr(VI) loading. Our data that suggest that both Cr(III) and Cr(VI) were inhibitory to nitrification at concentrations near the high end of industrial effluent concentrations. Published by Elsevier Ltd. C1 [Kapoor, Vikram; Li, Xuan] Oak Ridge Inst Sci & Educ, Oak Ridge, TN 37831 USA. [Kapoor, Vikram; Li, Xuan; Impellitteri, Christopher A.; Domingo, Jorge W. Santo] US EPA, Off Res & Dev, Cincinnati, OH 45268 USA. [Elk, Michael] Pegasus Tech Serv Inc, Cincinnati, OH 45268 USA. RP Domingo, JWS (reprint author), US EPA, Off Res & Dev, Cincinnati, OH 45268 USA. EM santodomingo.jorge@epa.gov FU Postdoctoral Research Program at the U.S. Environmental Protection Agency (EPA), Office of Research and Development, Cincinnati, OH FX This research was supported in part by an appointment to the Postdoctoral Research Program at the U.S. Environmental Protection Agency (EPA), Office of Research and Development, Cincinnati, OH, administered by the Oak Ridge Institute for Science and Education through an Interagency agreement between the U.S. Department of Energy and the U.S. Environmental Protection Agency. The views expressed in this article are those of the authors and do not necessarily represent the views or policies of the U.S. Environmental Protection Agency. NR 44 TC 3 Z9 3 U1 2 U2 31 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0045-6535 EI 1879-1298 J9 CHEMOSPHERE JI Chemosphere PD MAR PY 2016 VL 147 BP 361 EP 367 DI 10.1016/j.chemosphere.2015.12.119 PG 7 WC Environmental Sciences SC Environmental Sciences & Ecology GA DE7SD UT WOS:000370836100046 PM 26774300 ER PT J AU Roy, AH Capps, KA El-Sabaawi, RW Jones, KL Parr, TB Ramirez, A Smith, RF Walsh, CJ Wenger, SJ AF Roy, Allison H. Capps, Krista A. El-Sabaawi, Rana W. Jones, Krista L. Parr, Thomas B. Ramirez, Alonso Smith, Robert F. Walsh, Christopher J. Wenger, Seth J. TI Urbanization and stream ecology: diverse mechanisms of change SO FRESHWATER SCIENCE LA English DT Article DE symposium; urban stream ecology; land use; sustainable urban water management; restoration ID STORMWATER MANAGEMENT; URBAN; SCIENCE AB The field of urban stream ecology has evolved rapidly in the last 3 decades, and it now includes natural scientists from numerous disciplines working with social scientists, landscape planners and designers, and land and water managers to address complex, socioecological problems that have manifested in urban landscapes. Over the last decade, stream ecologists have met 3 times at the Symposium on Urbanization and Stream Ecology (SUSE) to discuss current research, identify knowledge gaps, and promote future research collaborations. The papers in this special series on urbanization and stream ecology include both primary research studies and conceptual synthesis papers spurred from discussions at SUSE in May 2014. The themes of the meeting are reflected in the papers in this series emphasizing global differences in mechanisms and responses of stream ecosystems to urbanization and management solutions in diverse urban streams. Our hope is that this series will encourage continued interdisciplinary and collaborative research to increase the global understanding of urban stream ecology toward stream protection and restoration in urban landscapes. C1 [Roy, Allison H.] Univ Massachusetts, US Geol Survey, Massachusetts Cooperat Fish & Wildlife Res Unit, Dept Environm Conservat, Amherst, MA 01003 USA. [Capps, Krista A.; Wenger, Seth J.] Univ Georgia, Odum Sch Ecol, Athens, GA 30602 USA. [Capps, Krista A.] Savannah River Ecol Lab, Aiken, SC 29802 USA. [El-Sabaawi, Rana W.] Univ Victoria, Dept Biol, Victoria, BC V8P 5C2, Canada. [Jones, Krista L.] Oregon Water Sci Ctr, US Geol Survey, Portland, OR 97216 USA. [Parr, Thomas B.] Univ Delaware, Dept Plant & Soil Sci, Newark, DE 19716 USA. [Ramirez, Alonso] Univ Puerto Rico, Coll Nat Sci, Dept Environm Sci, San Juan, PR 00919 USA. [Smith, Robert F.] Univ Massachusetts, Massachusetts Cooperat Fish & Wildlife Res Unit, Dept Environm Conservat, Amherst, MA 01003 USA. [Walsh, Christopher J.] Univ Melbourne, Sch Ecosyst & Forest Sci, Burnley, Vic 3121, Australia. RP Roy, AH (reprint author), Univ Massachusetts, US Geol Survey, Massachusetts Cooperat Fish & Wildlife Res Unit, Dept Environm Conservat, Amherst, MA 01003 USA.; Capps, KA; Wenger, SJ (reprint author), Univ Georgia, Odum Sch Ecol, Athens, GA 30602 USA.; Capps, KA (reprint author), Savannah River Ecol Lab, Aiken, SC 29802 USA.; El-Sabaawi, RW (reprint author), Univ Victoria, Dept Biol, Victoria, BC V8P 5C2, Canada.; Jones, KL (reprint author), Oregon Water Sci Ctr, US Geol Survey, Portland, OR 97216 USA.; Parr, TB (reprint author), Univ Delaware, Dept Plant & Soil Sci, Newark, DE 19716 USA.; Ramirez, A (reprint author), Univ Puerto Rico, Coll Nat Sci, Dept Environm Sci, San Juan, PR 00919 USA.; Smith, RF (reprint author), Univ Massachusetts, Massachusetts Cooperat Fish & Wildlife Res Unit, Dept Environm Conservat, Amherst, MA 01003 USA.; Walsh, CJ (reprint author), Univ Melbourne, Sch Ecosyst & Forest Sci, Burnley, Vic 3121, Australia. EM aroy@eco.umass.edu; kcapps@uga.edu; rana@uvic.ca; kljones@usgs.gov; tbparr@udel.edu; aramirez@ramirezlab.net; rfsmith@eco.umass.edu; cwalsh@unimelb.edu.au; swenger@uga.edu FU National Science Foundation under DEB [1427007]; National Science Foundation, Science, Engineering, and Education for Sustainability (SEES) Fellowship [GEO-1215896] FX This manuscript and the papers that follow in this special series and BRIDGES cluster were a direct result of the 3rd Symposium on Urbanization and Stream Ecology held in Portland, Oregon in May 2014. The meeting was largely funded by the National Science Foundation under DEB 1427007. RFS was supported by the National Science Foundation, Science, Engineering, and Education for Sustainability (SEES) Fellowship Grant No. GEO-1215896. NR 32 TC 1 Z9 1 U1 10 U2 56 PU UNIV CHICAGO PRESS PI CHICAGO PA 1427 E 60TH ST, CHICAGO, IL 60637-2954 USA SN 2161-9549 EI 2161-9565 J9 FRESHW SCI JI Freshw. Sci. PD MAR PY 2016 VL 35 IS 1 BP 272 EP 277 DI 10.1086/685097 PG 6 WC Ecology; Marine & Freshwater Biology SC Environmental Sciences & Ecology; Marine & Freshwater Biology GA DE9XS UT WOS:000370993800022 ER PT J AU Booth, DB Roy, AH Smith, B Capps, KA AF Booth, Derek B. Roy, Allison H. Smith, Benjamin Capps, Krista A. TI Global perspectives on the urban stream syndrome SO FRESHWATER SCIENCE LA English DT Article DE urban streams; development; regional; restoration; ecosystem ID CHANNEL EVOLUTION MODEL; RIVER RESTORATION; ECOSYSTEM FUNCTION; URBANIZATION; HYDROMODIFICATION; LANDSCAPES; MANAGEMENT; RETENTION; IMPACTS; ECOLOGY AB Urban streams commonly express degraded physical, chemical, and biological conditions that have been collectively termed the "urban stream syndrome". The description of the syndrome highlights the broad similarities among these streams relative to their less-impaired counterparts. Awareness of these commonalities has fostered rapid improvements in the management of urban stormwater for the protection of downstream watercourses, but the focus on the similarities among urban streams has obscured meaningful differences among them. Key drivers of stream responses to urbanization can vary greatly among climatological and physiographic regions of the globe, and the differences can be manifested in individual stream channels even through the homogenizing veneer of urban development. We provide examples of differences in natural hydrologic and geologic settings (within similar regions) that can result in different mechanisms of stream ecosystem response to urbanization and, as such, should lead to different management approaches. The idea that all urban streams can be cured using the same treatment is simplistic, but overemphasizing the tremendous differences among natural (or human-altered) systems also can paralyze management. Thoughtful integration of work that recognizes the commonalities of the urban stream syndrome across the globe has benefitted urban stream management. Now we call for a more nuanced understanding of the regional, subregional, and local attributes of any given urban stream and its watershed to advance the physical, chemical, and ecological recovery of these systems. C1 [Booth, Derek B.] Univ Calif Santa Barbara, Bren Sch Environm Sci & Management, Santa Barbara, CA 93106 USA. [Roy, Allison H.] Univ Massachusetts, US Geol Survey, Cooperat Fish & Wildlife Res Unit, Amherst, MA 01003 USA. [Smith, Benjamin] Kings Coll London, Dept Geog, Earth & Environm Dynam Res Grp, London WC2R 2LS, England. [Capps, Krista A.] Univ Georgia, Odum Sch Ecol, Athens, GA 30602 USA. [Capps, Krista A.] Univ Georgia, Savannah River Ecol Lab, Athens, GA 30602 USA. RP Booth, DB (reprint author), Univ Calif Santa Barbara, Bren Sch Environm Sci & Management, Santa Barbara, CA 93106 USA.; Roy, AH (reprint author), Univ Massachusetts, US Geol Survey, Cooperat Fish & Wildlife Res Unit, Amherst, MA 01003 USA.; Smith, B (reprint author), Kings Coll London, Dept Geog, Earth & Environm Dynam Res Grp, London WC2R 2LS, England.; Capps, KA (reprint author), Univ Georgia, Odum Sch Ecol, Athens, GA 30602 USA.; Capps, KA (reprint author), Univ Georgia, Savannah River Ecol Lab, Athens, GA 30602 USA. EM dbooth@bren.ucsb.edu; aroy@eco.umass.edu; benjamin.smith@kcl.ac.uk; kcapps@uga.edu FU National Science Foundation [DEB 1427007]; US Army Corps of Engineers [W912HZ-12-2-0016] FX We thank the collaborators and coauthors of the papers in this BRIDGES cluster and other colleagues who have contributed greatly to the ideas in this manuscript and more broadly to the study of urban streams. This work was supported in part by the National Science Foundation grant DEB 1427007 and by Cooperative Agreement W912HZ-12-2-0016 from the US Army Corps of Engineers to DBB. Any use of trade, firm, or product names is for descriptive purposes only and does not imply endorsement by the US Government. NR 46 TC 12 Z9 12 U1 14 U2 40 PU UNIV CHICAGO PRESS PI CHICAGO PA 1427 E 60TH ST, CHICAGO, IL 60637-2954 USA SN 2161-9549 EI 2161-9565 J9 FRESHW SCI JI Freshw. Sci. PD MAR PY 2016 VL 35 IS 1 BP 412 EP 420 DI 10.1086/684940 PG 9 WC Ecology; Marine & Freshwater Biology SC Environmental Sciences & Ecology; Marine & Freshwater Biology GA DE9XS UT WOS:000370993800032 ER PT J AU Capps, KA Bentsen, CN Ramirez, A AF Capps, Krista A. Bentsen, Catherine N. Ramirez, Alonso TI Poverty, urbanization, and environmental degradation: urban streams in the developing world SO FRESHWATER SCIENCE LA English DT Article DE low-income economies; urban; freshwater; environmental Kuznets curves; water security; ecosystem services; wastewater; infrastructure ID ECONOMIC-GROWTH; KUZNETS CURVE; INDUSTRIAL-POLLUTION; DEVELOPING-COUNTRIES; LAND-USE; WATER; IMPACT; SANITATION; HYPOTHESIS; MANAGEMENT AB Urbanization is occurring at a rapid pace in developing countries. The urban stream syndrome has been well documented in higher-income countries, but in lower-income, developing countries, resources often are unavailable for quantifying how urbanization affects streams. Basic infrastructure to support water supply and wastewater treatment frequently is lacking in lower-income countries, and this situation has repercussions for human health and for ecosystem structure and function. The interaction of environmental, social, and economic factors may produce differences in the expression of the urban stream syndrome in lower-income countries relative to in high-income countries. We address how patterns of economic development and urbanization can influence the quality of freshwater resources, and we discuss some of the relationships between urban watersheds and marginalized human populations in lower-income countries. We argue that sustainable management of urban watersheds and the provisioning of drinking water and sanitation services require integration of innovative technology and financing schemes into ecosystem-based management. We must develop new and enhance existing uses for sewage and other wastewater to support ecologically functional urban watersheds. Furthermore, managers of freshwater resources in lower-income countries require more data on which to base decisions. Acquisition of these data will necessitate the creation of interdisciplinary research teams with representatives from national and international development organizations to address stakeholder-driven research questions. C1 [Capps, Krista A.] Univ Georgia, Odum Sch Ecol, Athens, GA 30602 USA. [Capps, Krista A.] Savannah River Ecol Lab, Aiken, SC 29802 USA. [Bentsen, Catherine N.] Univ Massachusetts, Dept Environm Conservat, Masssachusetts Cooperat Fish & Wildlife Res Unit, Amherst, MA 01003 USA. [Ramirez, Alonso] Univ Puerto Rico, Dept Environm Sci, San Juan, PR 00936 USA. RP Capps, KA (reprint author), Univ Georgia, Odum Sch Ecol, Athens, GA 30602 USA.; Capps, KA (reprint author), Savannah River Ecol Lab, Aiken, SC 29802 USA.; Bentsen, CN (reprint author), Univ Massachusetts, Dept Environm Conservat, Masssachusetts Cooperat Fish & Wildlife Res Unit, Amherst, MA 01003 USA.; Ramirez, A (reprint author), Univ Puerto Rico, Dept Environm Sci, San Juan, PR 00936 USA. EM kcapps@uga.edu; katebentsen@gmail.com; aramirez@ramirezlab.net FU National Science Foundation [DEB 1427007] FX We thank the other organizers of and participants in the 3rd Symposium on Urbanization and Stream Ecology (SUSE3) who inspired this work. SUSE3 was funded, in part, by the National Science Foundation (DEB 1427007). Our paper was enhanced by comments from Associate Editor Ashley Moerke, Seth Wenger, Editor Pamela Silver, and 2 anonymous referees. Any use of trade, firm, or product names is for descriptive purposes only and does not imply endorsement by the US Government NR 65 TC 6 Z9 6 U1 25 U2 78 PU UNIV CHICAGO PRESS PI CHICAGO PA 1427 E 60TH ST, CHICAGO, IL 60637-2954 USA SN 2161-9549 EI 2161-9565 J9 FRESHW SCI JI Freshw. Sci. PD MAR PY 2016 VL 35 IS 1 BP 429 EP 435 DI 10.1086/684945 PG 7 WC Ecology; Marine & Freshwater Biology SC Environmental Sciences & Ecology; Marine & Freshwater Biology GA DE9XS UT WOS:000370993800034 ER PT J AU Deveci, M Rajamanickam, S Devine, KD Catalyurek, UV AF Deveci, Mehmet Rajamanickam, Sivasankaran Devine, Karen D. Catalyurek, Umit V. TI Multi-Jagged: A Scalable Parallel Spatial Partitioning Algorithm SO IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS LA English DT Article DE Geometric partitioning; spatial partitioning; recursive bisection; jagged partitioning; load balancing ID COMPUTATIONS AB Geometric partitioning is fast and effective for load-balancing dynamic applications, particularly those requiring geometric locality of data (particle methods, crash simulations). We present, to our knowledge, the first parallel implementation of a multidimensional-jagged geometric partitioner. In contrast to the traditional recursive coordinate bisection algorithm (RCB), which recursively bisects subdomains perpendicular to their longest dimension until the desired number of parts is obtained, our algorithm does recursive multi-section with a given number of parts in each dimension. By computing multiple cut lines concurrently and intelligently deciding when to migrate data while computing the partition, we minimize data movement compared to efficient implementations of recursive bisection. We demonstrate the algorithm's scalability and quality relative to the RCB implementation in Zoltan on both real and synthetic datasets. Our experiments show that the proposed algorithm performs and scales better than RCB in terms of run-time without degrading the load balance. Our implementation partitions 24 billion points into 65,536 parts within a few seconds and exhibits near perfect weak scaling up to 6K cores. C1 [Deveci, Mehmet] Ohio State Univ, Dept Biomed Informat, Columbus, OH 43210 USA. [Deveci, Mehmet] Ohio State Univ, Dept Comp Sci & Engn, Columbus, OH 43210 USA. [Rajamanickam, Sivasankaran; Devine, Karen D.] Sandia Natl Labs, Ctr Res Comp, Comp Sci Res Inst, POB 5800, Albuquerque, NM 87185 USA. [Catalyurek, Umit V.] Ohio State Univ, Dept Biomed Informat Elect & Comp Engn, Columbus, OH 43210 USA. [Catalyurek, Umit V.] Ohio State Univ, Dept Comp Sci & Engn, Columbus, OH 43210 USA. RP Deveci, M (reprint author), Ohio State Univ, Dept Biomed Informat, Columbus, OH 43210 USA.; Deveci, M (reprint author), Ohio State Univ, Dept Comp Sci & Engn, Columbus, OH 43210 USA.; Rajamanickam, S; Devine, KD (reprint author), Sandia Natl Labs, Ctr Res Comp, Comp Sci Res Inst, POB 5800, Albuquerque, NM 87185 USA.; Catalyurek, UV (reprint author), Ohio State Univ, Dept Biomed Informat Elect & Comp Engn, Columbus, OH 43210 USA.; Catalyurek, UV (reprint author), Ohio State Univ, Dept Comp Sci & Engn, Columbus, OH 43210 USA. EM mdeveci@bmi.osu.edu; srajama@sandia.gov; kddevin@sandia.gov; umit@bmi.osu.edu FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Scientific Discovery through Advanced Computing (SciDAC) program (FASTMath Institute); U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Scientific Discovery through Advanced Computing (SciDAC) program (CSCAPES Institute); National Science Foundation [OCI-0904809]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX The authors thank Erik Boman for helpful discussions. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. This work was supported in part by the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Scientific Discovery through Advanced Computing (SciDAC) program (FASTMath and CSCAPES Institutes) and by National Science Foundation grant OCI-0904809. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 36 TC 0 Z9 0 U1 0 U2 1 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1045-9219 EI 1558-2183 J9 IEEE T PARALL DISTR JI IEEE Trans. Parallel Distrib. Syst. PD MAR PY 2016 VL 27 IS 3 BP 803 EP 817 DI 10.1109/TPDS.2015.2412545 PG 15 WC Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA DE8ZY UT WOS:000370926400015 ER PT J AU Isaacs, KE Gamblin, T Bhatele, A Schulz, M Hamann, B Bremer, PT AF Isaacs, Katherine E. Gamblin, Todd Bhatele, Abhinav Schulz, Martin Hamann, Bernd Bremer, Peer-Timo TI Ordering Traces Logically to Identify Lateness in Message Passing Programs SO IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS LA English DT Article DE Trace analysis; performance ID VISUALIZATION; TIME AB Event traces are valuable for understanding the behavior of parallel programs. However, automatically analyzing a large parallel trace is difficult, especially without a specific objective. We aid this endeavor by extracting a trace's logical structure, an ordering of trace events derived from happened-before relationships, while taking into account developer intent. Using this structure, we can calculate an operation's delay relative to its peers on other processes. The logical structure also serves as a platform for comparing and clustering processes as well as highlighting communication patterns in a trace visualization. We present an algorithm for determining this idealized logical structure from traces of message passing programs, and we develop metrics to quantify delays and differences among processes. We implement our techniques in Ravel, a parallel trace visualization tool that displays both logical and physical timelines. Rather than showing the duration of each operation, we display where delays begin and end, and how they propagate. We apply our approach to the traces of several message passing applications, demonstrating the accuracy of our extracted structure and its utility in analyzing these codes. C1 [Isaacs, Katherine E.; Hamann, Bernd] Univ Calif Davis, Dept Comp Sci, Davis, CA 95616 USA. [Gamblin, Todd; Bhatele, Abhinav; Schulz, Martin; Bremer, Peer-Timo] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94551 USA. RP Isaacs, KE; Hamann, B (reprint author), Univ Calif Davis, Dept Comp Sci, Davis, CA 95616 USA.; Gamblin, T; Bhatele, A; Schulz, M; Bremer, PT (reprint author), Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94551 USA. EM keisaacs@ucdavis.edu; tgamblin@llnl.gov; bhatele@llnl.gov; schulzm@llnl.gov; bhamann@ucdavis.edu; ptbremer@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Office of Science, Office of Advanced Scientific Computing Research; Advanced Simulation and Computing (ASC) program [LLNL-JRNL-668754] FX The authors would like to thank Ulrike Yang and Aaditya Landge for their guidance regarding AMG2013 and the parallel merge tree application respectively. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and supported by the Office of Science, Office of Advanced Scientific Computing Research as well as the Advanced Simulation and Computing (ASC) program. LLNL-JRNL-668754. NR 39 TC 1 Z9 1 U1 2 U2 3 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1045-9219 EI 1558-2183 J9 IEEE T PARALL DISTR JI IEEE Trans. Parallel Distrib. Syst. PD MAR PY 2016 VL 27 IS 3 BP 829 EP 840 DI 10.1109/TPDS.2015.2417531 PG 12 WC Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA DE8ZY UT WOS:000370926400017 ER PT J AU Moore, CD Koseff, JR Hult, EL AF Moore, Christine D. Koseff, Jeffrey R. Hult, Erin L. TI Characteristics of bolus formation and propagation from breaking internal waves on shelf slopes SO JOURNAL OF FLUID MECHANICS LA English DT Article DE internal waves; stratified flows; topographic effects ID SOLITARY WAVES; CONTINENTAL-SHELF; GRAVITY CURRENTS; TRAPPED CORES; UNIFORM SLOPE; GENTLE SLOPE; TIDAL BORES; CORAL-REEF; RUN-UP; TOPOGRAPHY AB A series of laboratory experiments was conducted to study the formation of internal boluses through the run up of periodic internal wave trains on a uniform slope/shelf topography in a two-layer stratified fluid system. In the experiments, the forcing parameters of the incident waves (wave amplitude and frequency) are varied for constant slope angle and layer depths. Simultaneous particle image velocimetry (PIV) and planar laser-induced fluorescence (PLIF) measurements are used to calculate high resolution, two-dimensional velocity and density fields. Over the range of wave forcing conditions, four bolus formation types were observed: backward overturning into a coherent bolus, top breaking into a turbulent bolus, top breaking into a turbulent surge and forward breaking into a turbulent surge. Wave forcing parameters, including a wave Froude number Fr, a wave Reynolds number Re and a wave steepness parameter ka(0), are used to relate initial wave forcing to a dominant bolus formation mechanism. Bolus characteristics, including the bolus propagation speed and turbulent components, are also related to wave forcing. Results indicate that for Fr > 0.20 and ka(0) > 0.40, the generated boluses become more turbulent in nature. As wave forcing continues to increase further, boluses are no longer able to form. C1 [Moore, Christine D.; Koseff, Jeffrey R.] Stanford Univ, Dept Civil & Environm Engn, Stanford, CA 94305 USA. [Hult, Erin L.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Residential Bldg Syst Grp, Berkeley, CA 94720 USA. RP Koseff, JR (reprint author), Stanford Univ, Dept Civil & Environm Engn, Stanford, CA 94305 USA. EM koseff@stanford.edu FU National Science Foundation Graduate Research Fellowship; National Science Foundation Fluid Dynamics program [CBET 1133380] FX This research was supported by a National Science Foundation Graduate Research Fellowship for C.D.M., as well as the National Science Foundation Fluid Dynamics program under grant no. CBET 1133380. The authors would also like to thank Thomas Peacock for his contribution and insight to the formation of internal boluses. NR 55 TC 1 Z9 1 U1 2 U2 14 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 0022-1120 EI 1469-7645 J9 J FLUID MECH JI J. Fluid Mech. PD MAR PY 2016 VL 791 BP 260 EP 283 DI 10.1017/jfm.2016.58 PG 24 WC Mechanics; Physics, Fluids & Plasmas SC Mechanics; Physics GA DF0ZT UT WOS:000371068900019 ER PT J AU Arora, A Agarwal, D Abdel-Fatah, TMA Lu, HM Croteau, DL Moseley, P Aleskandarany, MA Green, AR Ball, G Rakha, EA Chan, SYT Ellis, IO Wang, LL Zhao, YL Balajee, AS Bohr, VA Madhusudan, S AF Arora, Arvind Agarwal, Devika Abdel-Fatah, Tarek M. A. Lu, Huiming Croteau, Deborah L. Moseley, Paul Aleskandarany, Mohammed A. Green, Andrew R. Ball, Graham Rakha, Emad A. Chan, Stephen Y. T. Ellis, Ian O. Wang, Lisa L. Zhao, Yongliang Balajee, Adayabalam S. Bohr, Vilhelm A. Madhusudan, Srinivasan TI RECQL4 helicase has oncogenic potential in sporadic breast cancers SO JOURNAL OF PATHOLOGY LA English DT Article DE RECQL4 helicase; breast cancer; tumour suppressor; oncogene ID ROTHMUND-THOMSON-SYNDROME; GENE; EXPRESSION AB RECQL4 helicase is a molecular motor that unwinds DNA, a process essential during DNA replication and DNA repair. Germ-line mutations in RECQL4 cause type II Rothmund-Thomson syndrome (RTS), characterized by a premature ageing phenotype and cancer predisposition. RECQL4 is widely considered to be a tumour suppressor, although its role in human breast cancer is largely unknown. As the RECQL4 gene is localized to chromosome 8q24, a site frequently amplified in sporadic breast cancers, we hypothesized that it may play an oncogenic role in breast tumourigenesis. To address this, we analysed large cohorts for gene copy number changes (n = 1977), mRNA expression (n = 1977) and protein level (n = 1902). Breast cancer incidence was also explored in 58 patients with type II RTS. DNA replication dynamics and chemosensitivity was evaluated in RECQL4-depleted breast cancer cells in vitro. Amplification or gain in gene copy number (30.6%), high-level mRNA expression (51%) and high levels of protein (23%) significantly associated with aggressive tumour behaviour, including lymph node positivity, larger tumour size, HER2 overexpression, ER-negativity, triple-negative phenotypes and poor survival. RECQL4 depletion impaired the DNA replication rate and increased chemosensitivity in cultured breast cancer cells. Thus, although recognized as a 'safe guardian of the genome', our data provide compelling evidence that RECQL4 is tumour promoting in established breast cancers. Copyright (c) 2015 Pathological Society of Great Britain and Ireland. Published by John Wiley & Sons, Ltd. C1 [Arora, Arvind; Madhusudan, Srinivasan] Univ Nottingham, Sch Med, Acad Unit Oncol, Div Canc & Stem Cells, Nottingham NG5 1PB, England. [Arora, Arvind; Abdel-Fatah, Tarek M. A.; Moseley, Paul; Chan, Stephen Y. T.; Madhusudan, Srinivasan] Univ Nottingham Hosp, Dept Oncol, Nottingham, England. [Agarwal, Devika; Ball, Graham] Nottingham Trent Univ, Sch Sci & Technol, Clifton Campus, Nottingham, England. [Lu, Huiming; Croteau, Deborah L.; Bohr, Vilhelm A.] NIA, Lab Mol Gerontol, Biomed Res Ctr, NIH, Baltimore, MD 21224 USA. [Aleskandarany, Mohammed A.; Green, Andrew R.; Rakha, Emad A.; Ellis, Ian O.] Univ Nottingham, Sch Med, Dept Pathol, Nottingham NG5 1PB, England. [Wang, Lisa L.] Baylor Coll Med, Texas Childrens Canc Ctr, Houston, TX 77030 USA. [Zhao, Yongliang] Chinese Acad Sci, Lab Dis Genom & Individualized Med, Beijing Inst Gen, Beijing, Peoples R China. [Balajee, Adayabalam S.] Oak Ridge Associated Univ, REAC TS, Oak Ridge Inst Sci & Educ, Oak Ridge, TN 37831 USA. RP Madhusudan, S (reprint author), Univ Nottingham, Acad Unit Oncol, Div Canc & Stem Cells, Sch Med,Nottingham Univ Hosp, Nottingham NG5 1PB, England. EM srinivasan.madhusudan@nottingham.ac.uk OI Madhusudan, Srinivasan/0000-0002-5354-5480 FU Cancer Research UK; NIA NIH HHS [AG000726-24] NR 13 TC 4 Z9 4 U1 1 U2 3 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0022-3417 EI 1096-9896 J9 J PATHOL JI J. Pathol. PD MAR PY 2016 VL 238 IS 4 BP 495 EP 501 DI 10.1002/path.4681 PG 7 WC Oncology; Pathology SC Oncology; Pathology GA DE7TQ UT WOS:000370840000003 PM 26690729 ER PT J AU Duan, CR Yang, JJ Ye, F Louca, D AF Duan, Chunruo Yang, Junjie Ye, Feng Louca, Despina TI Evidence of Nematicity in K0.8Fe1.7Se2 SO JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM LA English DT Article DE Superconductivity; Neutron scattering; Vacancies; Nematic phase ID KXFE2-YSE2 AB It has been proposed that the superconducting state of K0.8Fe1.7Se2 is phase separated from a non-superconducting magnetic state. The results from a recent neutron diffraction study on a single crystal of K0.8Fe1.7Se2 provide evidence for a continuous transition between the I4/m m m high temperature phase in which the Fe vacancies are randomly distributed and the I4/m vacancy ordered phase in the temperature range between T (C) and T (S). Upon cooling, the I4/m phase becomes more populated, increasing the superlattice structure, resulting in an enhancement of the (101) superlattice peak. The same temperature dependence is observed for the magnetic peak as well. Moreover, due to the Fe site splitting with the transition, its z-coordinate fluctuates, and so must the d (x z) and d (y z) orbitals. The orbital fluctuations couple to the magnetic ordering as seen here and may lead to a realization of nematic order in this system. C1 [Duan, Chunruo; Yang, Junjie; Louca, Despina] Univ Virginia, Dept Phys, Charlottesville, VA 22904 USA. [Ye, Feng] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. RP Louca, D (reprint author), Univ Virginia, Dept Phys, Charlottesville, VA 22904 USA. EM dl4f@Virginia.edu RI Ye, Feng/B-3210-2010; Yang, Junjie/K-2279-2016 OI Ye, Feng/0000-0001-7477-4648; NR 13 TC 2 Z9 2 U1 1 U2 6 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1557-1939 EI 1557-1947 J9 J SUPERCOND NOV MAGN JI J. Supercond. Nov. Magn PD MAR PY 2016 VL 29 IS 3 BP 663 EP 666 DI 10.1007/s10948-015-3327-8 PG 4 WC Physics, Applied; Physics, Condensed Matter SC Physics GA DF1HE UT WOS:000371089500025 ER PT J AU Wang, W Sprenkle, V AF Wang, Wei Sprenkle, Vince TI ENERGY STORAGE Redox flow batteries go organic SO NATURE CHEMISTRY LA English DT News Item ID SOLVENTS C1 [Wang, Wei; Sprenkle, Vince] Pacific NW Natl Lab, Energy Proc & Mat Div, POB 999, Richland, WA 99352 USA. RP Wang, W; Sprenkle, V (reprint author), Pacific NW Natl Lab, Energy Proc & Mat Div, POB 999, Richland, WA 99352 USA. EM wei.wang@pnnl.gov; vincent.sprenkle@pnnl.gov RI Wang, Wei/F-4196-2010 OI Wang, Wei/0000-0002-5453-4695 NR 7 TC 8 Z9 8 U1 20 U2 72 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1755-4330 EI 1755-4349 J9 NAT CHEM JI Nat. Chem. PD MAR PY 2016 VL 8 IS 3 BP 204 EP 206 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA DE7NP UT WOS:000370824300004 PM 26892548 ER PT J AU Allendorf, MD Stavila, V AF Allendorf, Mark D. Stavila, Vitalie TI NANOPOROUS FILMS From conventional to conformal SO NATURE MATERIALS LA English DT News Item C1 [Allendorf, Mark D.; Stavila, Vitalie] Sandia Natl Labs, Livermore, CA 94551 USA. RP Allendorf, MD (reprint author), Sandia Natl Labs, Livermore, CA 94551 USA. EM mdallen@sandia.gov NR 4 TC 1 Z9 1 U1 17 U2 62 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 2016 VL 15 IS 3 BP 255 EP 257 DI 10.1038/nmat4527 PG 4 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA DE9OM UT WOS:000370967400005 PM 26657330 ER PT J AU Stornaiuolo, D Cantoni, C De Luca, GM Di Capua, R Di Gennaro, E Ghiringhelli, G Jouault, B Marre, D Massarotti, D Granozio, FM Pallecchi, I Piamonteze, C Rusponi, S Tafuri, F Salluzzo, M AF Stornaiuolo, D. Cantoni, C. De Luca, G. M. Di Capua, R. Di Gennaro, E. Ghiringhelli, G. Jouault, B. Marre, D. Massarotti, D. Granozio, F. Miletto Pallecchi, I. Piamonteze, C. Rusponi, S. Tafuri, F. Salluzzo, M. TI Tunable spin polarization and superconductivity in engineered oxide interfaces SO NATURE MATERIALS LA English DT Article ID LAALO3/SRTIO3 INTERFACE; COEXISTENCE; MAGNETISM; ELECTRONS AB Advances in growth technology of oxide materials allow single atomic layer control of heterostructures. In particular delta doping, a key materials' engineering tool in today's semiconductor technology, is now also available for oxides. Here we show that a fully electric-field-tunable spin-polarized and superconducting quasi-2D electron system (q2DES) can be artificially created by inserting a few unit cells of delta doping EuTiO3 at the interface between LaAlO3 and SrTiO3 oxides(1,2). Spin polarization emerges below the ferromagnetic transition temperature of the EuTiO3 layer (T-FM = 6-8 K) and is due to the exchange interaction between the magnetic moments of Eu-4f and of Ti-3d electrons. Moreover, in a large region of the phase diagram, superconductivity sets in from a ferromagnetic normal state. The occurrence of magnetic interactions, superconductivity and spin-orbit coupling in the same q2DES makes the LaAlO3/EuTiO3/SrTiO3 system an intriguing platform for the emergence of novel quantum phases in low-dimensional materials. C1 [Stornaiuolo, D.; De Luca, G. M.; Di Capua, R.; Di Gennaro, E.; Massarotti, D.] Univ Naples Federico II, Dipartimento Fis, Complesso Monte Sant Angelo Via Cinthia, I-80126 Naples, Italy. [Stornaiuolo, D.; De Luca, G. M.; Di Capua, R.; Di Gennaro, E.; Massarotti, D.; Granozio, F. Miletto; Tafuri, F.; Salluzzo, M.] CNR SPIN, Complesso Monte Sant Angelo Via Cinthia, I-80126 Naples, Italy. [Cantoni, C.] Oak Ridge Natl Lab, Mat Sci & Technol Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. [Ghiringhelli, G.] Politecn Milan, CNR SPIN, Piazza Leonardo Vinci 32, I-20133 Milan, Italy. [Ghiringhelli, G.] Politecn Milan, Dipartimento Fis, Piazza Leonardo Vinci 32, I-20133 Milan, Italy. [Jouault, B.] Univ Montpellier 2, CNRS, UMR 5221, Lab Charles Coulomb, F-34095 Montpellier, France. [Marre, D.; Pallecchi, I.] Univ Genoa, CNR SPIN, Via Dodecaneso 33, I-14146 Genoa, Italy. [Marre, D.; Pallecchi, I.] Univ Genoa, Dipartimento Fis, Via Dodecaneso 33, I-14146 Genoa, Italy. [Piamonteze, C.] Paul Scherrer Inst, Swiss Light Source, CH-5232 Villigen, Switzerland. [Rusponi, S.] Ecole Polytech Fed Lausanne, Inst Condensed Matter Phys, CH-1015 Lausanne, Switzerland. [Tafuri, F.] SUN, Dipartimento Ingn Informaz, I-81031 Aversa, CE, Italy. RP Stornaiuolo, D (reprint author), Univ Naples Federico II, Dipartimento Fis, Complesso Monte Sant Angelo Via Cinthia, I-80126 Naples, Italy.; Stornaiuolo, D; Salluzzo, M (reprint author), CNR SPIN, Complesso Monte Sant Angelo Via Cinthia, I-80126 Naples, Italy. EM daniela.stornaiuolo@fisica.unina.it; marco.salluzzo@spin.cnr.it RI Piamonteze, Cinthia/E-9740-2016; Di Gennaro, Emiliano/G-6311-2010; salluzzo, marco/C-5919-2009; Di Capua, Roberto/G-9622-2012; Marre, Daniele/G-5965-2014; OI Di Gennaro, Emiliano/0000-0003-4231-9776; Ghiringhelli, Giacomo/0000-0003-0867-7748; salluzzo, marco/0000-0001-8372-6963; Di Capua, Roberto/0000-0003-3605-0993; Marre, Daniele/0000-0002-6230-761X; Massarotti, Davide/0000-0001-5740-0054; Tafuri, Francesco/0000-0003-0784-1454 FU Ministero dell'Istruzione, dell'Universita e della Ricerca [RBFR1236VV, RBAP115AYN, PRIN 2010-11-OXIDE]; US Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division; CNRS [PICS-0754] FX We received funding from the Ministero dell'Istruzione, dell'Universita e della Ricerca for the FIRB 2012 project HybridNanoDev (Grant No. RBFR1236VV), FIRB 2011 project 'Oxides at the nanoscale: multifunctionality and applications' (Grant No. RBAP115AYN) and for the PRIN 2010-11 project (Grant No. PRIN 2010-11-OXIDE). The X-ray absorption measurements were performed on the EPFL/PSI X-Treme beamline at the Swiss Light Source, Paul Scherrer Institut, Villigen, Switzerland. The research of C.C. was supported by the US Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division. The research of B.J. was supported by CNRS under PICS-0754. NR 30 TC 9 Z9 9 U1 44 U2 116 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 2016 VL 15 IS 3 BP 278 EP + DI 10.1038/NMAT4491 PG 7 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA DE9OM UT WOS:000370967400011 PM 26641020 ER PT J AU Wiemann, S Pennacchio, C Hu, YH Hunter, P Harbers, M Amiet, A Bethel, G Busse, M Carninci, P Diekhans, M Dunham, I Hao, T Harper, JW Hayashizaki, Y Heil, O Hennig, S Hotz-Wagenblatt, A Jang, W Jocker, A Kawai, J Koenig, C Korn, B Lambert, C LeBeau, A Lu, S Maurer, J Moore, T Ohara, O Park, J Rolfs, A Salehi-Ashtiani, K Seiler, C Simmons, B Smith, AV Steel, J Wagner, L Weaver, T Wellenreuther, R Yang, SW Vidal, M Gerhard, DS LaBaer, J Temple, G Hill, DE AF Wiemann, Stefan Pennacchio, Christa Hu, Yanhui Hunter, Preston Harbers, Matthias Amiet, Alexandra Bethel, Graeme Busse, Melanie Carninci, Piero Diekhans, Mark Dunham, Ian Hao, Tong Harper, J. Wade Hayashizaki, Yoshihide Heil, Oliver Hennig, Steffen Hotz-Wagenblatt, Agnes Jang, Wonhee Joecker, Anika Kawai, Jun Koenig, Christoph Korn, Bernhard Lambert, Cristen LeBeau, Anita Lu, Sun Maurer, Johannes Moore, Troy Ohara, Osamu Park, Jin Rolfs, Andreas Salehi-Ashtiani, Kourosh Seiler, Catherine Simmons, Blake Smith, Anja van Brabant Steel, Jason Wagner, Lukas Weaver, Tom Wellenreuther, Ruth Yang, Shuwei Vidal, Marc Gerhard, Daniela S. LaBaer, Joshua Temple, Gary Hill, David E. CA ORFeome Collaboration TI The ORFeome Collaboration: a genome-scale human ORF-clone resource SO NATURE METHODS LA English DT Letter ID PROTEINS C1 [Wiemann, Stefan; Joecker, Anika; Wellenreuther, Ruth] German Canc Res Ctr, Div Mol Genome Anal, Heidelberg, Germany. [Wiemann, Stefan; Heil, Oliver; Hotz-Wagenblatt, Agnes] German Canc Res Ctr, Genom & Prote Core Facil, Heidelberg, Germany. [Pennacchio, Christa] IMAGE Consortium, Lawrence Livermore Natl Labs, Livermore, CA USA. [Hu, Yanhui] Harvard Univ, Sch Med, Dept Genet, Boston, MA USA. [Hunter, Preston; Park, Jin; Seiler, Catherine; Steel, Jason; LaBaer, Joshua] Arizona State Univ, Biodesign Inst, VGPCPD, Tempe, AZ USA. [Harbers, Matthias] DNAFORM Inc, Tsurumi Ku, Yokohama, Kanagawa, Japan. [Harbers, Matthias; Carninci, Piero] RIKEN Yokohama Inst, RIKEN Ctr Life Sci Technol, Div Genom Technol, Tsurumi Ku, Yokohama, Kanagawa, Japan. [Amiet, Alexandra; Smith, Anja van Brabant] GE Healthcare, Dharmacon, Lafayette, CO USA. [Bethel, Graeme; Dunham, Ian] Wellcome Trust Sanger Inst, Wellcome Trust Genome Campus, Cambridge, England. [Busse, Melanie; Weaver, Tom] Source BioSci, Nottingham, England. [Diekhans, Mark] Univ Calif Santa Cruz, UC Santa Cruz Genom Inst, Santa Cruz, CA 95064 USA. [Hao, Tong; Salehi-Ashtiani, Kourosh; Vidal, Marc; Hill, David E.] Dana Farber Canc Inst, CCSB, Boston, MA 02115 USA. [Hao, Tong; Salehi-Ashtiani, Kourosh; Vidal, Marc; Hill, David E.] Dana Farber Canc Inst, Dept Canc Biol, Boston, MA 02115 USA. [Hao, Tong; Salehi-Ashtiani, Kourosh; Vidal, Marc; Hill, David E.] Harvard Univ, Sch Med, Dept Genet, Boston, MA USA. [Harper, J. Wade] Harvard Univ, Sch Med, DFHCC, DNA Resource Core, Boston, MA USA. [Harper, J. Wade] Harvard Univ, Sch Med, Dept Cell Biol, Boston, MA USA. [Hayashizaki, Yoshihide; Kawai, Jun] RIKEN Yokohama Inst, RIKEN Prevent Med & Diag Innovat Program, Wako, Saitama, Japan. [Hennig, Steffen; Koenig, Christoph; Maurer, Johannes] imaGenes GmbH, Berlin, Germany. [Jang, Wonhee; Wagner, Lukas] NIH, Natl Ctr Biotechnol Informat, Natl Lib Med, Bldg 10, Bethesda, MD 20892 USA. [Korn, Bernhard] Ressourcenzentrum Genomforsch gGmbH, Berlin, Germany. [Lambert, Cristen; Temple, Gary] NHGRI, NIH, Bethesda, MD 20892 USA. [LeBeau, Anita; Simmons, Blake] HudsonAlpha Inst Biotechnol, Huntsville, AL USA. [Lu, Sun; Yang, Shuwei] GeneCopoeia Inc, Rockville, MD USA. [Lu, Sun] Guangzhou FulenGen Ltd, Guangzhou, Guangdong, Peoples R China. [Moore, Troy; Simmons, Blake] Open Biosyst Inc, Huntsville, AL USA. [Ohara, Osamu] Kasusa DNA Res Inst, Kisarazu, Chiba, Japan. [Rolfs, Andreas] Harvard Univ, Sch Med, Dept Biol Chem & Mol Pharmacol, Harvard Inst Prote, Boston, MA 02115 USA. [Gerhard, Daniela S.] NCI, Off Canc Genom, NIH, Bethesda, MD 20892 USA. [LaBaer, Joshua] Arizona State Univ, Dept Chem & Biochem, Tempe, AZ USA. RP Wiemann, S (reprint author), German Canc Res Ctr, Div Mol Genome Anal, Heidelberg, Germany.; Wiemann, S (reprint author), German Canc Res Ctr, Genom & Prote Core Facil, Heidelberg, Germany.; LaBaer, J (reprint author), Arizona State Univ, Biodesign Inst, VGPCPD, Tempe, AZ USA.; Harbers, M (reprint author), DNAFORM Inc, Tsurumi Ku, Yokohama, Kanagawa, Japan.; Harbers, M (reprint author), RIKEN Yokohama Inst, RIKEN Ctr Life Sci Technol, Div Genom Technol, Tsurumi Ku, Yokohama, Kanagawa, Japan.; Vidal, M; Hill, DE (reprint author), Dana Farber Canc Inst, CCSB, Boston, MA 02115 USA.; Vidal, M; Hill, DE (reprint author), Dana Farber Canc Inst, Dept Canc Biol, Boston, MA 02115 USA.; Vidal, M; Hill, DE (reprint author), Harvard Univ, Sch Med, Dept Genet, Boston, MA USA.; Temple, G (reprint author), NHGRI, NIH, Bethesda, MD 20892 USA.; LaBaer, J (reprint author), Arizona State Univ, Dept Chem & Biochem, Tempe, AZ USA. EM s.wiemann@dkfz.de; matthias.harbers@riken.jp; marc_vidal@dfci.harvard.edu; joshua.labaer@asu.edu; gftemple@gmail.com; david_hill@dfci.harvard.edu RI Wiemann, Stefan/E-4424-2013; Hayashizaki, Yoshihide/N-6590-2015; OI Wiemann, Stefan/0000-0003-4683-3174; Dunham, Ian/0000-0003-2525-5598; Salehi-Ashtiani, Kourosh/0000-0002-6521-5243 NR 6 TC 2 Z9 2 U1 1 U2 9 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1548-7091 EI 1548-7105 J9 NAT METHODS JI Nat. Methods PD MAR PY 2016 VL 13 IS 3 BP 191 EP 192 DI 10.1038/nmeth.3776 PG 2 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA DF0NU UT WOS:000371036700006 ER PT J AU Yin, JX Maalouf, M Han, PC Zhao, ML Gao, M Dharshaun, T Ryan, C Whitelegge, J Wu, J Eisenberg, D Reiman, EM Schweizer, FE Shi, J AF Yin, Jun Xiang Maalouf, Marwan Han, Pengcheng Zhao, Minglei Gao, Ming Dharshaun, Turner Ryan, Christopher Whitelegge, Julian Wu, Jie Eisenberg, David Reiman, Eric M. Schweizer, Felix E. Shi, Jiong TI Ketones block amyloid entry and improve cognition in an Alzheimer's model SO NEUROBIOLOGY OF AGING LA English DT Article DE Ketones; Acetoacetate; beta-hydroxybutyrate; Mitochondria; Alzheimer's disease ID LONG-TERM POTENTIATION; A-BETA; MITOCHONDRIAL DYSFUNCTION; OXIDATIVE STRESS; MOUSE MODEL; OBJECT RECOGNITION; PRECURSOR PROTEIN; ION CHANNELS; IN-VIVO; DISEASE AB Sporadic Alzheimer's disease (AD) is responsible for 60%-80% of dementia cases, and the most opportune time for preventive intervention is in the earliest stage of its preclinical phase. As traditional mitochondrial energy substrates, ketone bodies (ketones, for short), beta-hydroxybutyrate, and acetoacetate, have been reported to provide symptomatic improvement and disease-modifying activity in epilepsy and neurodegenerative disorders. Recently, ketones are thought as more than just metabolites and also as endogenous factors protecting against AD. In this study, we discovered a novel neuroprotective mechanism of ketones in which they blocked amyloid-beta 42, a pathologic hallmark protein of AD, entry into neurons. The suppression of intracellular amyloid-beta 42 accumulation rescued mitochondrial complex I activity, reduced oxidative stress, and improved synaptic plasticity. Most importantly, we show that peripheral administration of ketones significantly reduced amyloid burden and greatly improved learning and memory ability in a symptomatic mouse model of AD. These observations provide us insights to understand and to establish a novel therapeutic use of ketones in AD prevention. (C) 2016 Elsevier Inc. All rights reserved. C1 [Yin, Jun Xiang; Maalouf, Marwan; Han, Pengcheng; Shi, Jiong] St Joseph Hosp & Med Ctr, Barrow Neurol Inst, Dept Neurol, 240 W Thomas Rd,Ste 301, Phoenix, AZ 85013 USA. [Zhao, Minglei; Eisenberg, David] Univ Calif Los Angeles, Howard Hughes Med Inst, UCLA DOE Inst Genom & Prote, Dept Biol Chem,Mol Biol Inst, Los Angeles, CA 90024 USA. [Gao, Ming; Dharshaun, Turner; Wu, Jie] St Josephs Hosp, Barrow Neurol Inst, Div Neurobiol, Phoenix, AZ USA. [Ryan, Christopher; Whitelegge, Julian] Univ Calif Los Angeles, David Geffen Sch Med, NPI Semel Inst, Pasarow Mass Spectrometry Lab, Los Angeles, CA 90095 USA. [Ryan, Christopher; Whitelegge, Julian] Univ Calif Los Angeles, David Geffen Sch Med, Brain Res Inst, Los Angeles, CA 90095 USA. [Reiman, Eric M.] Banner Alzheimers Inst, Phoenix, AZ USA. [Schweizer, Felix E.] Univ Calif Los Angeles, David Geffen Sch Med, Dept Neurobiol, CHS 63-323,650 Charles E Young Dr South, Los Angeles, CA 90095 USA. RP Shi, J (reprint author), St Joseph Hosp & Med Ctr, Barrow Neurol Inst, Dept Neurol, 240 W Thomas Rd,Ste 301, Phoenix, AZ 85013 USA.; Schweizer, FE (reprint author), Univ Calif Los Angeles, David Geffen Sch Med, Dept Neurobiol, CHS 63-323,650 Charles E Young Dr South, Los Angeles, CA 90095 USA. EM felixs@ucla.edu; jiong.shi@dignityhealth.org FU Mary S. Easton Center for Alzheimer's Disease Research at UCLA; Arizona Alzheimer's Disease Consortium [AG019610]; Barrow Neurological Foundation [BNF 3031880] FX This work is supported by the Mary S. Easton Center for Alzheimer's Disease Research at UCLA, the Arizona Alzheimer's Disease Consortium AG019610 to EMR, and the Barrow Neurological Foundation BNF 3031880 to JS. NR 61 TC 4 Z9 4 U1 5 U2 20 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0197-4580 EI 1558-1497 J9 NEUROBIOL AGING JI Neurobiol. Aging PD MAR PY 2016 VL 39 BP 25 EP 37 DI 10.1016/j.neurobiolaging.2015.11.018 PG 13 WC Geriatrics & Gerontology; Neurosciences SC Geriatrics & Gerontology; Neurosciences & Neurology GA DE8IW UT WOS:000370880700003 PM 26923399 ER PT J AU Campbell, AA Porter, WD Katoh, Y Snead, LL AF Campbell, Anne A. Porter, Wallace D. Katoh, Yutai Snead, Lance L. TI Method for analyzing passive silicon carbide thermometry with a continuous dilatometer to determine irradiation temperature SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS LA English DT Article DE Silicon carbide; Passive irradiation temperature monitor; Dilatometry; Annealing ID REACTOR AB Silicon carbide is used as a passive post-irradiation temperature monitor because the irradiation defects will anneal out above the irradiation temperature. The irradiation temperature is determined by measuring a property change after isochronal annealing, i.e., lattice spacing, dimensions, electrical resistivity, thermal diffusivity, or bulk density. However, such methods are time-consuming since the steps involved must be performed in a serial manner. This work presents the use of thermal expansion from continuous dilatometry to calculate the SiC irradiation temperature, which is an automated process requiring minimal setup time. Analysis software was written that performs the calculations to obtain the irradiation temperature and removes possible user-introduced error while standardizing the analysis. This method has been compared to an electrical resistivity and isochronal annealing investigation, and the results revealed agreement of the calculated temperatures. These results show that dilatometry is a reliable and less time-intensive process for determining irradiation temperature from passive SiC thermometry. Published by Elsevier B.V. C1 [Campbell, Anne A.; Porter, Wallace D.; Katoh, Yutai] Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA. [Snead, Lance L.] MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. RP Campbell, AA (reprint author), Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA. EM campbellaa@ornl.gov OI Campbell, Anne/0000-0001-9109-9541 FU U.S. Department of Energy through Office of Nuclear Energy, Science, and Technology's Fuel Cycle Research and Development Program; Office of Fusion Energy Sciences FX A special thank you is extended to K.B. Campbell for assistance with implementation of the computer program in R; L.M. Garrison, K.G. Fields, T. Koyanagi, and S.A. Briggs for their assistance in beta testing of the analysis computer program; and Ashli M. Clark for performing the Anter dilatometry measurements. This research work was sponsored by the U.S. Department of Energy, through the Office of Nuclear Energy, Science, and Technology's Fuel Cycle Research and Development Program and the Office of Fusion Energy Sciences. NR 9 TC 8 Z9 8 U1 1 U2 6 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-583X EI 1872-9584 J9 NUCL INSTRUM METH B JI Nucl. Instrum. Methods Phys. Res. Sect. B-Beam Interact. Mater. Atoms PD MAR 1 PY 2016 VL 370 BP 49 EP 58 DI 10.1016/j.nimb.2016.01.005 PG 10 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Atomic, Molecular & Chemical; Physics, Nuclear SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA DE8PG UT WOS:000370898100007 ER PT J AU McLerran, L Skokov, VV AF McLerran, Larry Skokov, Vladimir V. TI Finite numbers of sources, particle correlations and the Color Glass Condensate SO NUCLEAR PHYSICS A LA English DT Article DE CGC; Flow; LHC; Azimuthal anisotropy ID RANGE ANGULAR-CORRELATIONS; P-PB COLLISIONS; LONG-RANGE; PPB COLLISIONS; SIDE; ECCENTRICITIES; TEV AB We show that for a finite number of emitting sources, the Color Glass Condensate produces substantial elliptic azimuthal anisotropy, characterized by v(2), for two and four particle correlations for momentum greater than or of the order of the saturation momentum. The flow produced has the correct semi-quantitative features to describe flow seen in the LHC experiments with p-Pb and pp collisions. This flow is induced by quantum mechanical interference between the waves of produced particles, and the flow itself is coupled to fluctuations in the positions of emitting sources. We shortly discuss generalizing these results to odd v(n), to correlations involving larger number of particles, and to transverse momentum scales Lambda(QCD) << p(T) << Q(sat). (C) 2015 Elsevier B.V. All rights reserved. C1 [McLerran, Larry] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. [Skokov, Vladimir V.] Brookhaven Natl Lab, RIKEN BNL, Upton, NY 11973 USA. [McLerran, Larry] Cent China Normal Univ, Dept Phys, Wuhan, Peoples R China. RP Skokov, VV (reprint author), Brookhaven Natl Lab, RIKEN BNL, Upton, NY 11973 USA. EM vskokov@quark.phy.bnl.gov FU Department of Energy [DE-SC0012704] FX Larry McLerran is supported by the Department of Energy Contract No. DE-SC0012704. NR 31 TC 2 Z9 2 U1 1 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0375-9474 EI 1873-1554 J9 NUCL PHYS A JI Nucl. Phys. A PD MAR PY 2016 VL 947 BP 142 EP 154 DI 10.1016/j.nuclphysa.2015.12.005 PG 13 WC Physics, Nuclear SC Physics GA DE8OM UT WOS:000370895800008 ER PT J AU Hatta, Y Monnai, A Xiao, BW AF Hatta, Yoshitaka Monnai, Akihiko Xiao, Bo-Wen TI Elliptic flow difference of charged pions in heavy-ion collisions SO NUCLEAR PHYSICS A LA English DT Article DE Quark-gluon plasma; Elliptic flow AB Recently, the STAR Collaboration at RHIC has presented experimental evidence for the correlation between the elliptic flow difference of charged pions and charge asymmetry as a possible signal of the chiral magnetic wave. We demonstrate that the STAR results can be understood within the standard viscous hydrodynamics. (C) 2016 Elsevier B.V. All rights reserved. C1 [Hatta, Yoshitaka] Kyoto Univ, Yukawa Inst Theoret Phys, Kyoto 6068502, Japan. [Monnai, Akihiko] Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA. [Xiao, Bo-Wen] Cent China Normal Univ, Key Lab Quark & Lepton Phys MOE, Wuhan 430079, Peoples R China. [Xiao, Bo-Wen] Cent China Normal Univ, Inst Particle Phys, Wuhan 430079, Peoples R China. RP Hatta, Y (reprint author), Kyoto Univ, Yukawa Inst Theoret Phys, Kyoto 6068502, Japan. EM hatta@yukawa.kyoto-u.ac.jp FU RIKEN Special Postdoctoral Researcher program FX We thank Jean-Paul Blaizot, Xiao-Feng Luo, Qi-Ye Shou and Nu Xu for discussions and Anton Andronic for providing the details of the statistical model fits [10]. A.M. is supported by the RIKEN Special Postdoctoral Researcher program. NR 22 TC 6 Z9 6 U1 0 U2 4 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0375-9474 EI 1873-1554 J9 NUCL PHYS A JI Nucl. Phys. A PD MAR PY 2016 VL 947 BP 155 EP 160 DI 10.1016/j.nuclphysa.2015.12.009 PG 6 WC Physics, Nuclear SC Physics GA DE8OM UT WOS:000370895800009 ER PT J AU Netrakanti, PK Luo, XF Mishra, DK Mohanty, B Mohanty, A Xu, N AF Netrakanti, P. K. Luo, X. F. Mishra, D. K. Mohanty, B. Mohanty, A. Xu, N. TI Baseline measures for net-proton distributions in high energy heavy-ion collisions SO NUCLEAR PHYSICS A LA English DT Article DE Relativistic heavy ion collisions; QCD critical point; Higher moments; Net-proton distribution; QCD phase diagram ID MODEL AB We report a systematic comparison of the recently measured cumulants of the net-proton distributions for 0-5% central Au + Au collisions in the first phase of the Beam Energy Scan (BES) Program at the Relativistic Heavy Collider facility to various kinds of possible baseline measures. These baseline measures correspond to an assumption that the proton and anti-proton distributions follow Poisson statistics, Binomial statistics, obtained from a transport model calculation and from a hadron resonance gas model. The higher order cumulant net-proton data for the center of mass energies (root(NN)-N-S) of 19.6 and 27 GeV are observed to deviate from most of the baseline measures studied. The deviations are predominantly due to the difference in shape of the proton distributions between data and those obtained in the baseline measures. We also present a detailed study on the relevance of the independent production approach as a baseline for comparison with the measurements at various beam energies. Our studies point to the need of either more detailed baseline models for the experimental measurements or a description via QCD calculations in order to extract the exact physics process that leads to deviation of the data from the baselines presented. (C) 2016 Elsevier B.V. All rights reserved. C1 [Netrakanti, P. K.; Mishra, D. K.; Mohanty, A.] Bhabha Atom Res Ctr, Div Nucl Phys, Bombay 400094, Maharashtra, India. [Luo, X. F.; Xu, N.] Cent China Normal Univ, Minist Educ China, Key Lab, Wuhan 430079, Peoples R China. [Mohanty, B.] Natl Inst Sci Educ & Res, Sch Phys Sci, Jatni 752050, India. [Xu, N.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Nucl Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Mohanty, B (reprint author), Natl Inst Sci Educ & Res, Sch Phys Sci, Jatni 752050, India. EM bedanga@niser.ac.in FU Department of Science and Technology, Govt. of India, SwarnaJayanti project fellowship FX BM is supported by the Department of Science and Technology, Govt. of India, SwarnaJayanti project fellowship. NR 14 TC 3 Z9 3 U1 0 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0375-9474 EI 1873-1554 J9 NUCL PHYS A JI Nucl. Phys. A PD MAR PY 2016 VL 947 BP 248 EP 259 DI 10.1016/j.nuclphysa.2016.01.005 PG 12 WC Physics, Nuclear SC Physics GA DE8OM UT WOS:000370895800015 ER PT J AU Carretero-Gonzalez, R Kevrekidis, PG Kolokolnikov, T AF Carretero-Gonzalez, R. Kevrekidis, P. G. Kolokolnikov, T. TI Vortex nucleation in a dissipative variant of the nonlinear Schrodinger equation under rotation SO PHYSICA D-NONLINEAR PHENOMENA LA English DT Article DE Vortex nucleation; Nonlinear Schrodinger equation; Gross-Pitaevskii equation; Bose-Einstein condensates ID BOSE-EINSTEIN CONDENSATE; GROSS-PITAEVSKII EQUATION; DYNAMICS; SOLITONS; GAS; VORTICES; STATE; INSTABILITY; SUPERFLUID; COHERENT AB In the present work, we motivate and explore the dynamics of a dissipative variant of the nonlinear Schrodinger equation under the impact of external rotation. As in the well established Hamiltonian case, the rotation gives rise to the formation of vortices. We show, however, that the most unstable mode leading to this instability scales with an appropriate power of the chemical potential of the system, increasing proportionally to mu(2/3). The precise form of the relevant formula, obtained through our asymptotic analysis, provides the most unstable mode as a function of the atomic density and the trap strength. We show how these unstable modes typically nucleate a large number of vortices in the periphery of the atomic cloud. However, through a pattern selection mechanism, prompted by symmetry breaking, only few isolated vortices are pulled in sequentially from the periphery towards the bulk of the cloud resulting in highly symmetric stable vortex configurations with far fewer vortices than the original unstable mode. These results may be of relevance to the experimentally tractable realm of finite temperature atomic condensates. (C) 2015 Elsevier B.V. All rights reserved. C1 [Carretero-Gonzalez, R.] San Diego State Univ, Nonlinear Dynam Syst Grp, San Diego, CA 92182 USA. [Carretero-Gonzalez, R.] San Diego State Univ, Computat Sci Res Ctr, San Diego, CA 92182 USA. [Carretero-Gonzalez, R.] San Diego State Univ, Dept Math & Stat, San Diego, CA 92182 USA. [Kevrekidis, P. G.] Univ Massachusetts, Dept Math & Stat, Amherst, MA 01003 USA. [Kevrekidis, P. G.] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87544 USA. [Kevrekidis, P. G.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87544 USA. [Kolokolnikov, T.] Dalhousie Univ, Dept Math & Stat, Halifax, NS B3H 3J5, Canada. RP Carretero-Gonzalez, R (reprint author), San Diego State Univ, Nonlinear Dynam Syst Grp, San Diego, CA 92182 USA.; Carretero-Gonzalez, R (reprint author), San Diego State Univ, Computat Sci Res Ctr, San Diego, CA 92182 USA.; Carretero-Gonzalez, R (reprint author), San Diego State Univ, Dept Math & Stat, San Diego, CA 92182 USA. EM carreter@sciences.sdsu.edu FU National Science Foundation [DMS-1312856]; ERC; FP7-People [IRSES-605096]; US-AFOSR [FA9550-12-10332]; Binational (US-Israel) Science Foundation [2010239]; US Department of Energy; NSERC Discovery Grant [RGPIN-33798]; Accelerator Supplement Grant [RGPAS/461907]; [DMS-1309035] FX We are grateful to Dmitry Pelinovsky for useful discussions and for insights leading to the proof of the Main Result in the Appendix. R.C.G. acknowledges support from DMS-1309035. P.G.K. acknowledges support from the National Science Foundation under grants DMS-1312856, from ERC and FP7-People under grant IRSES-605096, from the US-AFOSR under grant FA9550-12-10332, and from the Binational (US-Israel) Science Foundation through grant 2010239. P.G.K.'s work at Los Alamos is supported in part by the US Department of Energy. T.K. was supported by NSERC Discovery Grant No. RGPIN-33798 and Accelerator Supplement Grant No. RGPAS/461907. NR 81 TC 2 Z9 2 U1 2 U2 5 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-2789 EI 1872-8022 J9 PHYSICA D JI Physica D PD MAR 1 PY 2016 VL 317 BP 1 EP 14 DI 10.1016/j.physd.2015.11.009 PG 14 WC Mathematics, Applied; Physics, Multidisciplinary; Physics, Mathematical SC Mathematics; Physics GA DE8SR UT WOS:000370907500001 ER PT J AU Wang, H Kirkham, MJ Watkins, TR Payzant, EA Salvador, JR Thompson, AJ Sharp, J Brown, D Miller, D AF Wang, H. Kirkham, M. J. Watkins, T. R. Payzant, E. A. Salvador, J. R. Thompson, A. J. Sharp, J. Brown, D. Miller, D. TI Neutron and X-ray powder diffraction study of skutterudite thermoelectrics SO POWDER DIFFRACTION LA English DT Article DE skutterudite; thermoelectric; neutron diffraction; X-ray diffraction ID ENERGY-CONVERSION; HIGH FIGURE; MERIT; TRANSPORT; DESIGN; COSB3 AB N- and p-type filled-skutterudite materials prepared for thermoelectric power generation modules were analyzed by neutron diffraction at the POWGEN beam line of the Spallation Neutron Source (SNS) and X-ray diffraction (XRD). The skutterudite powders were processed by melt spinning, followed by ball milling and annealing. The n-type material consists of Ba-Yb-Co-Sb and the p-type material consists of Di-Fe-Ni-Sb or Di-Fe-Co-Sb (Di = didymium, an alloy of Pr and Nd). Powders for prototype module fabrication from General Motors and Marlow Industries were analyzed in this study. XRD and neutron diffraction studies confirm that both the n- and p-type materials have cubic symmetry. Structural Rietveld refinements determined the lattice parameters and atomic parameters of the framework and filler atoms. The cage filling fraction was found to depend linearly on the lattice parameter, which in turn depends on the average framework atom size. This knowledge may allow the filling fraction of these skutterudite materials to be purposefully adjusted, thereby tuning the thermoelectric properties. (C) 2016 International Centre for Diffraction Data. C1 [Wang, H.; Kirkham, M. J.; Watkins, T. R.; Payzant, E. A.] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Salvador, J. R.] Gen Motor Global R&D Ctr, Warren, MI USA. [Thompson, A. J.; Sharp, J.] Marlow Ind, Dallas, TX USA. [Brown, D.; Miller, D.] Molycorp, Greenwood Village, CO USA. RP Wang, H (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN USA. EM wangh2@ornl.gov RI Payzant, Edward/B-5449-2009; Wang, Hsin/A-1942-2013; Watkins, Thomas/D-8750-2016 OI Payzant, Edward/0000-0002-3447-2060; Wang, Hsin/0000-0003-2426-9867; Watkins, Thomas/0000-0002-2646-1329 FU Assistant Secretary of Energy Efficiency and Renewable Energy of the Department of Energy (DOE); Vehicle Technology Program; General Motors; Department of Energy [DE-FC26-04NT42278, DE-EE0005432, DE-AC05000OR22725]; Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy; Marlow Industries FX The authors acknowledge the support of the Assistant Secretary of Energy Efficiency and Renewable Energy of the Department of Energy (DOE) and the Vehicle Technology Program. This work was supported by General Motors, Marlow Industries and by the Department of Energy under Award No. DE-FC26-04NT42278 and DE-EE0005432. Part of the none-user program work performed at ORNL was under a Work for Other (WFO) contract with General Motors. The User Program research conducted at ORNL's Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy. Oak Ridge National Laboratory is managed by the UT Battelle LLC, for the Department of Energy under Contract No. DE-AC05000OR22725. NR 35 TC 0 Z9 0 U1 7 U2 19 PU J C P D S-INT CENTRE DIFFRACTION DATA PI NEWTOWN SQ PA 12 CAMPUS BLVD, NEWTOWN SQ, PA 19073-3273 USA SN 0885-7156 EI 1945-7413 J9 POWDER DIFFR JI Powder Diffr. PD MAR PY 2016 VL 31 IS 1 BP 16 EP 22 DI 10.1017/S0885715615000937 PG 7 WC Materials Science, Characterization & Testing SC Materials Science GA DF1IE UT WOS:000371092300003 ER PT J AU Rodriguez, MA Weck, PE Sugar, JD Kulp, TJ AF Rodriguez, Mark A. Weck, Philippe E. Sugar, Joshua D. Kulp, Thomas J. TI Powder X-ray diffraction of Metastudtite, (UO2)O-2(H2O)(2) SO POWDER DIFFRACTION LA English DT Article DE Metastudtite; uranium mineral; studtite; spent fuel corrosion products AB There has been some confusion in the published literature concerning the structure of Metastudtite (UO2)O-2(H2O)(2) where differing unit cells and space groups have been cited for this compound. Owing to the absence of a refined structure for Metastudtite, Weck et al. (2012) have documented a first-principles study of Metastudtite using density functional theory (DFT). Their model presents the structure of Metastudtite as an orthorhombic (space group Pnma) structure with lattice parameters of a = 8.45, b = 8.72, and c = 6.75 angstrom. A Powder Diffraction File (PDF) database entry has been allocated for this hypothetical Metastudtite phase based on the DFT modeling (see 01-081-9033) and aforementioned Dalton Trans. manuscript. We have obtained phase pure powder X-ray diffraction data for Metastudtite and have confirmed the model of Weck et al. via Rietveld refinement (see Figure 1). Structural refinement of this powder diffraction dataset has yielded updated refined parameters. The new cell has been determined as a = 8.411(1), b = 8.744(1), and c = 6.505(1) angstrom; cell volume = 478.39 angstrom(3). There are only subtle differences between the refined structure and that of the first-principles model derived from DFT. Notably, the b-axis is significantly contracted in the final refinement as compared with DFT. There were also subtle changes to the U1, O1, and O3 atom positions. Tabulated powder diffraction data (d's and I's) for the Metastudtite have been derived from the refined model and these new values can serve to augment the PDF entry 01-081-9033 with a more updated entry based on observed X-ray powder diffraction data. (C) 2016 International Centre for Diffraction Data. C1 [Rodriguez, Mark A.] Sandia Natl Labs, Mat Characterizat & Performance Dept 1819, POB 5800, Albuquerque, NM 87185 USA. [Weck, Philippe E.] Sandia Natl Labs, Storage & Transportat Technol Dept 6225, POB 5800, Albuquerque, NM 87185 USA. [Sugar, Joshua D.] Sandia Natl Labs, Mat Phys Dept 8656, 7011 East Ave, Livermore, CA 94550 USA. [Kulp, Thomas J.] Sandia Natl Labs, Remote Sensing & Energet Mat Dept 8128, 7011 East Ave, Livermore, CA 94550 USA. RP Rodriguez, MA (reprint author), Sandia Natl Labs, Mat Characterizat & Performance Dept 1819, POB 5800, Albuquerque, NM 87185 USA. EM marodri@sandia.gov NR 1 TC 1 Z9 1 U1 8 U2 11 PU J C P D S-INT CENTRE DIFFRACTION DATA PI NEWTOWN SQ PA 12 CAMPUS BLVD, NEWTOWN SQ, PA 19073-3273 USA SN 0885-7156 EI 1945-7413 J9 POWDER DIFFR JI Powder Diffr. PD MAR PY 2016 VL 31 IS 1 BP 71 EP 72 DI 10.1017/S0885715615000895 PG 2 WC Materials Science, Characterization & Testing SC Materials Science GA DF1IE UT WOS:000371092300012 ER PT J AU Arturo, EC Gupta, K Heroux, A Stith, L Cross, PJ Parker, EJ Loll, PJ Jaffe, EK AF Arturo, Emilia C. Gupta, Kushol Heroux, Annie Stith, Linda Cross, Penelope J. Parker, Emily J. Loll, Patrick J. Jaffe, Eileen K. TI First structure of full-length mammalian phenylalanine hydroxylase reveals the architecture of an autoinhibited tetramer SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE phenylalanine hydroxylase; phenylketonuria; X-ray crystallography; small-angle X-ray scattering; allosteric regulation ID AMINO-ACID HYDROXYLATION; PORPHOBILINOGEN SYNTHASE; ALLOSTERIC REGULATION; TYROSINE-HYDROXYLASE; STRUCTURE REFINEMENT; REGULATORY DOMAIN; PHENYLKETONURIA; SCATTERING; BINDING; MODEL AB Improved understanding of the relationship among structure, dynamics, and function for the enzyme phenylalanine hydroxylase (PAH) can lead to needed new therapies for phenylketonuria, the most common inborn error of amino acid metabolism. PAH is a multidomain homo-multimeric protein whose conformation and multimerization properties respond to allosteric activation by the substrate phenylalanine (Phe); the allosteric regulation is necessary to maintain Phe below neurotoxic levels. A recently introduced model for allosteric regulation of PAH involves major domain motions and architecturally distinct PAH tetramers [Jaffe EK, Stith L, Lawrence SH, Andrake M, Dunbrack RL, Jr (2013) Arch Biochem Biophys 530(2): 73-82]. Herein, we present, to our knowledge, the first X-ray crystal structure for a full-length mammalian (rat) PAH in an autoinhibited conformation. Chromatographic isolation of a monodisperse tetrameric PAH, in the absence of Phe, facilitated determination of the 2.9 angstrom crystal structure. The structure of full-length PAH supersedes a composite homology model that had been used extensively to rationalize phenylketonuria genotype-phenotype relationships. Small-angle X-ray scattering (SAXS) confirms that this tetramer, which dominates in the absence of Phe, is different from a Phestabilized allosterically activated PAH tetramer. The lack of structural detail for activated PAH remains a barrier to complete understanding of phenylketonuria genotype-phenotype relationships. Nevertheless, the use of SAXS and X-ray crystallography together to inspect PAH structure provides, to our knowledge, the first complete view of the enzyme in a tetrameric form that was not possible with prior partial crystal structures, and facilitates interpretation of a wealth of biochemical and structural data that was hitherto impossible to evaluate. C1 [Arturo, Emilia C.; Stith, Linda; Jaffe, Eileen K.] Temple Univ Hlth Syst, Fox Chase Canc Ctr, Mol Therapeut, Philadelphia, PA 19111 USA. [Arturo, Emilia C.; Loll, Patrick J.] Drexel Univ, Coll Med, Biochem & Mol Biol, Philadelphia, PA 19102 USA. [Gupta, Kushol] Univ Penn, Perelman Sch Med, Biochem & Biophys, Philadelphia, PA 19104 USA. [Heroux, Annie] Brookhaven Natl Lab, Photon Sci Div, Energy Sci Directorate, Upton, NY 11973 USA. [Cross, Penelope J.; Parker, Emily J.] Univ Canterbury, Biomol Interact Ctr, Christchurch 8041, New Zealand. [Cross, Penelope J.; Parker, Emily J.] Univ Canterbury, Dept Chem, Christchurch 8041, New Zealand. [Cross, Penelope J.; Parker, Emily J.] Univ Auckland, Maurice Wilkins Ctr Mol Biodiscovery, Auckland 1142, New Zealand. RP Jaffe, EK (reprint author), Temple Univ Hlth Syst, Fox Chase Canc Ctr, Mol Therapeut, Philadelphia, PA 19111 USA. EM Eileen.Jaffe@fccc.edu FU Developmental Therapeutics Program at the Fox Chase Cancer Center; National Cancer Institute Comprehensive Cancer Center [P30CA006927]; Pennsylvania Tobacco Settlement Fund (CURE); US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886]; US Department of Energy, Office of Biological and Environmental Research [P41RR012408]; National Center for Research Resources of the National Institutes of Health [P41GM103473] FX We acknowledge Thomas Scary, Ursula Ramirez, Sarah H. Lawrence, and Jinhua Wu for contributions in optimizing crystallization and cryoprotection conditions, and Mark Andrake for constructing the PAH model shown in Fig. S2A (FCCC Molecular Modeling Facility). We acknowledge SAXS data collected at the Australian Synchrotron, access provided by the New Zealand Synchrotron Group. Grant support for E.K.J. was from Developmental Therapeutics Program at the Fox Chase Cancer Center, National Cancer Institute Comprehensive Cancer Center Grant P30CA006927, and the Pennsylvania Tobacco Settlement Fund (CURE). Use of the Synchrotron at Brookhaven National Laboratory was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract DE-AC02-98CH10886. The Life-Science and Biomedical Technology Research Resource was supported by the US Department of Energy, Office of Biological and Environmental Research (Grant P41RR012408), and by the National Center for Research Resources of the National Institutes of Health (Grant P41GM103473). NR 49 TC 6 Z9 6 U1 6 U2 24 PU NATL ACAD SCIENCES PI WASHINGTON PA 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA SN 0027-8424 J9 P NATL ACAD SCI USA JI Proc. Natl. Acad. Sci. U. S. A. PD MAR 1 PY 2016 VL 113 IS 9 BP 2394 EP 2399 DI 10.1073/pnas.1516967113 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DF2WG UT WOS:000371204500042 PM 26884182 ER PT J AU Brum, JR Ignacio-Espinoza, JC Kim, EH Trubl, G Jones, RM Roux, S VerBerkmoes, NC Rich, VI Sullivan, MB AF Brum, Jennifer R. Ignacio-Espinoza, J. Cesar Kim, Eun-Hae Trubl, Gareth Jones, Robert M. Roux, Simon VerBerkmoes, Nathan C. Rich, Virginia I. Sullivan, Matthew B. TI Illuminating structural proteins in viral "dark matter" with metaproteomics SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE viruses; marine; proteins ID SHOTGUN PROTEOMICS; OCEAN; VIRUSES; BACTERIOPHAGES; IDENTIFICATION; GENOME; ENVIRONMENTS; COMMUNITIES; DISCOVERY; SOFTWARE AB Viruses are ecologically important, yet environmental virology is limited by dominance of unannotated genomic sequences representing taxonomic and functional "viral dark matter." Although recent analytical advances are rapidly improving taxonomic annotations, identifying functional darkmatter remains problematic. Here, we apply paired metaproteomics and dsDNA-targeted metagenomics to identify 1,875 virion-associated proteins from the ocean. Over one-half of these proteins were newly functionally annotated and represent abundant and widespread viral metagenome-derived protein clusters (PCs). One primarily unannotated PC dominated the dataset, but structural modeling and genomic context identified this PC as a previously unidentified capsid protein from multiple uncultivated tailed virus families. Furthermore, four of the five most abundant PCs in the metaproteome represent capsid proteins containing the HK97-like protein fold previously found in many viruses that infect all three domains of life. The dominance of these proteins within our dataset, as well as their global distribution throughout the world's oceans and seas, supports prior hypotheses that this HK97-like protein fold is the most abundant biological structure on Earth. Together, these culture-independent analyses improve virion-associated protein annotations, facilitate the investigation of proteins within natural viral communities, and offer a high-throughput means of illuminating functional viral dark matter. C1 [Brum, Jennifer R.; Roux, Simon; Sullivan, Matthew B.] Univ Arizona, Dept Ecol & Evolutionary Biol, Tucson, AZ 85721 USA. [Ignacio-Espinoza, J. Cesar; Sullivan, Matthew B.] Univ Arizona, Dept Mol & Cellular Biol, Tucson, AZ 85721 USA. [Kim, Eun-Hae; Trubl, Gareth; Jones, Robert M.; Rich, Virginia I.; Sullivan, Matthew B.] Univ Arizona, Dept Soil Water & Environm Sci, Tucson, AZ 85721 USA. [VerBerkmoes, Nathan C.] Oak Ridge Natl Lab, Chem Sci Div, Oak Ridge, TN 37831 USA. [Brum, Jennifer R.; Trubl, Gareth; Roux, Simon; Rich, Virginia I.; Sullivan, Matthew B.] Ohio State Univ, Dept Microbiol, Columbus, OH 43210 USA. [Brum, Jennifer R.; Trubl, Gareth; Roux, Simon; Rich, Virginia I.; Sullivan, Matthew B.] Ohio State Univ, Dept Civil Environm & Geodet Engn, Columbus, OH 43210 USA. [Ignacio-Espinoza, J. Cesar] Univ So Calif, Dept Biol Sci, Los Angeles, CA 90089 USA. [Kim, Eun-Hae] Roche Tissue Diagnost, Oro Valley, AZ 85755 USA. [Jones, Robert M.] US Army, Cold Reg Res & Engn Lab, 72 Lyme Rd, Hanover, NH 03755 USA. [VerBerkmoes, Nathan C.] Univ Texas El Paso, Dept Biol Sci, Border Biomed Res Ctr, El Paso, TX 79968 USA. RP Sullivan, MB (reprint author), Univ Arizona, Dept Ecol & Evolutionary Biol, Tucson, AZ 85721 USA.; Sullivan, MB (reprint author), Univ Arizona, Dept Mol & Cellular Biol, Tucson, AZ 85721 USA.; Rich, VI; Sullivan, MB (reprint author), Univ Arizona, Dept Soil Water & Environm Sci, Tucson, AZ 85721 USA.; Rich, VI; Sullivan, MB (reprint author), Ohio State Univ, Dept Microbiol, Columbus, OH 43210 USA.; Rich, VI; Sullivan, MB (reprint author), Ohio State Univ, Dept Civil Environm & Geodet Engn, Columbus, OH 43210 USA. EM virginia.isabel.rich@gmail.com; mbsulli@gmail.com OI Trubl, Gareth/0000-0001-5008-1476; Ignacio Espinoza, J. Cesar/0000-0001-9303-7504 FU University Information Technology Services Research Computing Group; Arizona Research Laboratories Biotechnology Computing; Ford Foundation Postdoctoral Fellowship; Gordon and Betty Moore Foundation [GBMF2631, GBMF3790]; UA Ecosystem Genomics Institute through the UA Technology and Research Initiative Fund; Water, Environmental and Energy Solutions Initiative FX We thank Bonnie Poulos for preparing viral concentrates, Genoscope for viral metagenomic sequencing, members of Tucson Marine Phage Lab for comments on the manuscript, and University Information Technology Services Research Computing Group and the Arizona Research Laboratories Biotechnology Computing for High-Performance Computing Cluster access and support. We thank Kristen Corrier and Manesh Shah of University of Tennessee/Oak Ridge National Laboratory for efforts in filter-aided sample preparation (FASP) preparation of viral samples and MS analyses, and aspects of proteome informatics, respectively. The four viral concentrates were collected as part of exceptional commitment by scientists and sponsors who made the Tara Oceans expedition possible [full list in Brum et al. (6)]. Funding specific to this project was provided by a Ford Foundation Postdoctoral Fellowship (to E.-H.K.), the Gordon and Betty Moore Foundation through Grants GBMF2631 and GBMF3790 (to M.B.S.), and a grant to the UA Ecosystem Genomics Institute through the UA Technology and Research Initiative Fund and the Water, Environmental and Energy Solutions Initiative (to M.B.S. and V.I.R.). This article is contribution 35 of the Tara Oceans Expedition 2009-2012. NR 63 TC 3 Z9 3 U1 7 U2 20 PU NATL ACAD SCIENCES PI WASHINGTON PA 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA SN 0027-8424 J9 P NATL ACAD SCI USA JI Proc. Natl. Acad. Sci. U. S. A. PD MAR 1 PY 2016 VL 113 IS 9 BP 2436 EP 2441 DI 10.1073/pnas.1525139113 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DF2WG UT WOS:000371204500049 PM 26884177 ER PT J AU Floor, SN Barkovich, KJ Condon, KJ Shokat, KM Doudna, JA AF Floor, Stephen N. Barkovich, Krister J. Condon, Kendall J. Shokat, Kevan M. Doudna, Jennifer A. TI Analog sensitive chemical inhibition of the DEAD-box protein DDX3 SO PROTEIN SCIENCE LA English DT Article DE chemical genetics; DEAD-box proteins; small-molecule inhibitor; RNA; protein engineering; DDX3 inhibitor ID CHRONIC LYMPHOCYTIC-LEUKEMIA; MULTIPLE SEQUENCE ALIGNMENT; RNA HELICASES; SOMATIC MUTATIONS; PHASE-TRANSITIONS; MEDULLOBLASTOMA; TRANSLATION; BINDING; CANCER; DED1 AB Proper maintenance of RNA structure and dynamics is essential to maintain cellular health. Multiple families of RNA chaperones exist in cells to modulate RNA structure, RNA-protein complexes, and RNA granules. The largest of these families is the DEAD-box proteins, named after their catalytic Asp-Glu-Ala-Asp motif. The human DEAD-box protein DDX3 is implicated in diverse biological processes including translation initiation and is mutated in numerous cancers. Like many DEAD-box proteins, DDX3 is essential to cellular health and exhibits dosage sensitivity, such that both decreases and increases in protein levels can be lethal. Therefore, chemical inhibition would be an ideal tool to probe the function of DDX3. However, most DEAD-box protein active sites are extremely similar, complicating the design of specific inhibitors. Here, we show that a chemical genetic approach best characterized in protein kinases, known as analog-sensitive chemical inhibition, is viable for DDX3 and possibly other DEAD-box proteins. We present an expanded active-site mutant that is tolerated in vitro and in vivo, and is sensitive to chemical inhibition by a novel bulky inhibitor. Our results highlight a course towards analog sensitive chemical inhibition of DDX3 and potentially the entire DEAD-box protein family. C1 [Floor, Stephen N.; Condon, Kendall J.; Doudna, Jennifer A.] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA. [Floor, Stephen N.; Doudna, Jennifer A.] Univ Calif Berkeley, Howard Hughes Med Inst, Berkeley, CA 94720 USA. [Barkovich, Krister J.; Shokat, Kevan M.] Univ Calif San Francisco, Dept Cellular & Mol Pharmacol, San Francisco, CA 94158 USA. [Shokat, Kevan M.] Univ Calif San Francisco, Howard Hughes Med Inst, San Francisco, CA 94158 USA. [Shokat, Kevan M.; Doudna, Jennifer A.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Doudna, Jennifer A.] Univ Calif Berkeley, Innovat Genom Initiat, Berkeley, CA 94720 USA. [Doudna, Jennifer A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. RP Shokat, KM (reprint author), Univ Calif Berkeley, 708A Stanley Hall, Berkeley, CA 94720 USA.; Doudna, JA (reprint author), Univ Calif San Francisco, 600 16th St MC 2280, San Francisco, CA 94158 USA. EM kevan.shokat@ucsf.edu; doudna@berkeley.edu OI Floor, Stephen/0000-0002-9965-9694 FU NCI NIH HHS [F30 CA203522]; NIGMS NIH HHS [T32 GM007618] NR 47 TC 1 Z9 1 U1 1 U2 4 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0961-8368 EI 1469-896X J9 PROTEIN SCI JI Protein Sci. PD MAR PY 2016 VL 25 IS 3 BP 638 EP 649 DI 10.1002/pro.2857 PG 12 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA DE9JN UT WOS:000370952900009 PM 26650549 ER PT J AU Weigel, PO Savanier, M DeRose, CT Pomerene, AT Starbuck, AL Lentine, AL Stenger, V Mookherjea, S AF Weigel, Peter O. Savanier, Marc DeRose, Christopher T. Pomerene, Andrew T. Starbuck, Andrew L. Lentine, Anthony L. Stenger, Vincent Mookherjea, Shayan TI Lightwave Circuits in Lithium Niobate through Hybrid Waveguides with Silicon Photonics SO SCIENTIFIC REPORTS LA English DT Article ID THIN-FILM; DIRECTIONAL-COUPLERS; RESONATORS; DISPERSION; DEVICES AB We demonstrate a photonic waveguide technology based on a two-material core, in which light is controllably and repeatedly transferred back and forth between sub-micron thickness crystalline layers of Si and LN bonded to one another, where the former is patterned and the latter is not. In this way, the foundry-based wafer-scale fabrication technology for silicon photonics can be leveraged to form lithium-niobate based integrated optical devices. Using two different guided modes and an adiabatic mode transition between them, we demonstrate a set of building blocks such as waveguides, bends, and couplers which can be used to route light underneath an unpatterned slab of LN, as well as outside the LN-bonded region, thus enabling complex and compact lightwave circuits in LN alongside Si photonics with fabrication ease and low cost. C1 [Weigel, Peter O.; Savanier, Marc; Mookherjea, Shayan] Univ Calif San Diego, Dept Elect & Comp Engn, La Jolla, CA 92093 USA. [DeRose, Christopher T.; Pomerene, Andrew T.; Starbuck, Andrew L.; Lentine, Anthony L.] Sandia Natl Labs, Appl Microphoton Syst, Albuquerque, NM 87185 USA. [Stenger, Vincent] SRICO Inc, 2724 Sawbury Blvd, Columbus, OH 43235 USA. RP Weigel, PO (reprint author), Univ Calif San Diego, Dept Elect & Comp Engn, La Jolla, CA 92093 USA. EM pweigel@eng.ucsd.edu; smookherjea@ucsd.edu FU NSF [ECCS 1307514]; GOALI program; Department of Defense (DoD); United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Air Force Research Laboratory FX The authors acknowledge funding support from NSF ECCS 1307514 and the GOALI program. P.O.W. is grateful for support from the Department of Defense (DoD) through the National Defense Science & Engineering Graduate Fellowship (NDSEG) Program. C.T.D., A.L.L., A.T.P., and A.L.S. would like to acknowledge Dr. Nicholas G. Usechak at Air Force Research Laboratory for supporting this work. 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 41 TC 7 Z9 7 U1 9 U2 26 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2045-2322 J9 SCI REP-UK JI Sci Rep PD MAR 1 PY 2016 VL 6 AR 22301 DI 10.1038/srep22301 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DF0MS UT WOS:000371033800003 PM 26927022 ER PT J AU Albrecht, KO Zhu, YH Schmidt, AJ Billing, JM Hart, TR Jones, SB Maupin, G Hallen, R Ahrens, T Anderson, D AF Albrecht, Karl O. Zhu, Yunhua Schmidt, Andrew J. Billing, Justin M. Hart, Todd R. Jones, Susanne B. Maupin, Gary Hallen, Richard Ahrens, Toby Anderson, Daniel TI Impact of heterotrophically stressed algae for biofuel production via hydrothermal liquefaction and catalytic hydrotreating in continuous-flow reactors SO ALGAL RESEARCH-BIOMASS BIOFUELS AND BIOPRODUCTS LA English DT Article DE Hydrothermal liquefaction; Catalytic hydrotreating; Heterotrophically stressed algae; Techno-economic analysis ID TECHNOECONOMIC ANALYSIS; MICROALGAE; BIOMASS; FUELS AB Two algal feedstocks were prepared for direct comparison of their properties when converted to liquid hydrocarbon fuel. The first feedstock was prepared by growing an algal strain phototrophically using a biofilm based approach. The second feedstock employed the same algal strain but was stressed heterotrophically to significantly increase the lipid concentration. The algal feedstocks were converted to liquid hydrocarbon fuels. First, the whole algae (i.e. not defatted or lipid extracted) were converted to an intermediate biocrude using continuous hydrothermal liquefaction (HTL) at 350 degrees C and 3000 psig. The biocrudes were subsequently upgraded via catalytic hydrotreating (HT) at 400 degrees C and 1500 psig to remove oxygen and nitrogen as well as increase the hydrogen-to-carbon ratio. The yield and composition of the products from HTL and HT processing of the feedstocks are compared. A techno-economic analysis of the process for converting each feedstock to liquid fuels was also conducted. The capital and operating costs associated with converting the feedstocks to finished transportation fuels are reported. A fuel minimum selling price is presented as a function of the cost of the algal feedstock delivered to the HTL conversion plant. Heterotrophic stressing of the algae significantly increased the concentration of lipids compared to the phototrophically grown algae. The high lipid concentration resulted in a doubling of the yield to biocrude, and hence diesel fuel blendstock. Although heterotrophic stressing of algae is costly, results presented in this study suggest that the significant increase in fuel yield over phototrophic growth could more than offset increased feedstock production costs. (C) 2015 Published by Elsevier B.V. C1 [Albrecht, Karl O.; Zhu, Yunhua; Schmidt, Andrew J.; Billing, Justin M.; Hart, Todd R.; Jones, Susanne B.; Maupin, Gary; Hallen, Richard; Anderson, Daniel] Pacific NW Natl Lab, Energy & Environm Directorate, POB 999,MSIN P8-60, Richland, WA 99352 USA. [Ahrens, Toby] BioProc Algae LLC, 450 Regency Pkwy,Suite 400, Omaha, NE 68114 USA. RP Albrecht, KO (reprint author), Pacific NW Natl Lab, POB 999,MSIN P8-60, Richland, WA 99352 USA. EM karl.albrecht@pnnl.gov OI Billing, Justin/0000-0003-1442-8916; Hart, Todd/0000-0001-8013-0689 FU U.S. Department of Energy through the Bioenergy Technologies Office (BETO); U.S. Department of Energy by Battelle [DE-AC06-76RL01830] FX The authors gratefully acknowledge the support for this research provided by the U.S. Department of Energy through the Bioenergy Technologies Office (BETO). Pacific Northwest National Laboratory is operated for the U.S. Department of Energy by Battelle under Contract DE-AC06-76RL01830. We gratefully acknowledge Richard Lucke for running simulated distillation and ppm S measurements on the hydrotreated organic products and Douglas Elliott for helpful discussions and guidance provided during the preparation of this manuscript. NR 15 TC 4 Z9 4 U1 5 U2 35 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 2211-9264 J9 ALGAL RES JI Algal Res. PD MAR PY 2016 VL 14 BP 17 EP 27 DI 10.1016/j.algal.2015.12.008 PG 11 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA DD8NL UT WOS:000370183600003 ER PT J AU Neeway, JJ Qafoku, NP Williams, BD Snyder, MMV Brown, CF Pierce, EM AF Neeway, James J. Qafoku, Nikolla P. Williams, Benjamin D. Snyder, Michelle M. V. Brown, Christopher F. Pierce, Eric M. TI Evidence of technetium and iodine release from a sodalite-bearing ceramic waste form SO APPLIED GEOCHEMISTRY LA English DT Article DE Technetium; Radioactive waste form; Mineral dissolution; Sodalite ID DISSOLUTION KINETICS; SUBSTITUTED POLLUCITES; BOROSILICATE GLASS; DEGREES-C; RATE LAW; PERRHENATE; NEPHELINE; IMMOBILIZATION; MECHANISM; CRYSTAL AB Sodalites have been proposed as a possible host of certain radioactive species, specifically Tc-99 and I-129, which may be encapsulated into the cage structure of the mineral. To demonstrate the ability of this framework silicate mineral to encapsulate and immobilize Tc-99 and I-129, single-pass flow-through (SPFT) tests were conducted on a sodalite-bearing multi-phase ceramic waste form produced through a steam reforming process. Two samples made using a steam reformer samples were produced using nonradioactive I and Re (as a surrogate for Tc), while a third sample was produced using actual radioactive tank waste containing Tc and added Re. One of the non-radioactive samples was produced with an engineering-scale steam reformer while the other non-radioactive sample and the radioactive sample were produced using a bench-scale steam reformer. For all three steam reformer products, the similar steady-state dilute-solution release rates for Re, I, and Tc at pH (25 degrees C) = 9 and 40 degrees C were measured. However, it was found that the Re, I, and Tc releases were equal or up to 4.5x higher compared to the release rates of the network-forming elements, Na, Al, and Si. The similar releases of Re and Tc in the SPFT test, and the similar time-dependent shapes of the release curves for samples containing I, suggest that Re, Tc, and I partition to the sodalite minerals during the steam reforming process. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Neeway, James J.; Qafoku, Nikolla P.; Williams, Benjamin D.; Snyder, Michelle M. V.; Brown, Christopher F.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Pierce, Eric M.] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Neeway, JJ (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM James.Neeway@pnnl.gov RI Pierce, Eric/G-1615-2011; OI Pierce, Eric/0000-0002-4951-1931; Neeway, Jim/0000-0001-7046-8408; Qafoku, Nikolla P./0000-0002-3258-5379 FU U.S. Department of Energy (DOE) through the Office of Environmental Management; DOE [DE-AC06-76RLO 1830] FX These studies were supported by the U.S. Department of Energy (DOE) through the Office of Environmental Management. Pacific Northwest National Laboratory (PNNL) is operated for the DOE by Battelle Memorial Institute under Contract DE-AC06-76RLO 1830. We would like to recognize our PNNL colleagues Elsa Cordova, Sara Strandquist, DeNomy Dage, Jesse Lang, Michael Schweiger, and Cristian Iovin for the contributions to the tests used in this study, as well as the Savannah River National Laboratory (SRNL) team who prepared the samples, including Carol Jantzen, Charles Crawford, Christopher Bannochie, Paul Burket, Alex Cozzi, Gene Daniel, Connie Herman, Charles Nash, Donald Miller, and Holly Hall. We would also like to thank R. Jeffrey Serne of PNNL and Carol Jantzen of SRNL for their helpful comments to greatly improve the quality of this paper. Heather Culley (PNNL) provided technical editing of this document. NR 47 TC 1 Z9 1 U1 6 U2 22 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 2016 VL 66 BP 210 EP 218 DI 10.1016/j.apgeochem.2015.12.017 PG 9 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA DD6WX UT WOS:000370066400016 ER PT J AU Vanderwende, B Lundquist, JK AF Vanderwende, Brian Lundquist, Julie K. TI Could Crop Height Affect the Wind Resource at Agriculturally Productive Wind Farm Sites? SO BOUNDARY-LAYER METEOROLOGY LA English DT Article DE Agriculture; Iowa; Roughness length; Wind-farm parametrization; Weather research and forecasting model ID ATMOSPHERIC BOUNDARY-LAYER; LAND-SURFACE TEMPERATURE; LOW-LEVEL JET; MOMENTUM-TRANSFER; CLIMATIC IMPACTS; ROUGHNESS; ENERGY; MODEL; IOWA; PARAMETERIZATION AB The collocation of cropland and wind turbines in the US Midwest region introduces complex meteorological interactions that could influence both agriculture and wind-power production. Crop management practices may affect the wind resource through alterations of land-surface properties. We use the weather research and forecasting (WRF) model to estimate the impact of crop height variations on the wind resource in the presence of a large turbine array. A hypothetical wind farm consisting of 121 1.8-MW turbines is represented using the WRF model wind-farm parametrization. We represent the impact of selecting soybeans rather than maize by altering the aerodynamic roughness length in a region approximately 65 times larger than that occupied by the turbine array. Roughness lengths of 0.1 and 0.25 m represent the mature soy crop and a mature maize crop, respectively. In all but the most stable atmospheric conditions, statistically significant hub-height wind-speed increases and rotor-layer wind-shear reductions result from switching from maize to soybeans. Based on simulations for the entire month of August 2013, wind-farm energy output increases by 14 %, which would yield a significant monetary gain. Further investigation is required to determine the optimal size, shape, and crop height of the roughness modification to maximize the economic benefit and minimize the cost of such crop-management practices. These considerations must be balanced by other influences on crop choice such as soil requirements and commodity prices. C1 [Vanderwende, Brian; Lundquist, Julie K.] Univ Colorado, Dept Atmospher & Ocean Sci, Boulder, CO 80309 USA. [Lundquist, Julie K.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Vanderwende, B (reprint author), Univ Colorado, Dept Atmospher & Ocean Sci, Boulder, CO 80309 USA. EM vanderwb@colorado.edu OI LUNDQUIST, JULIE/0000-0001-5490-2702 FU National Renewable Energy Laboratory [APUP UGA-0-41026-22]; National Science Foundation under the State of Iowa EPSCoR [1101284]; National Science Foundation [BCS-1413980] FX This work was supported by the National Renewable Energy Laboratory under APUP UGA-0-41026-22. CWEX is supported in part by the National Science Foundation under the State of Iowa EPSCoR Grant 1101284. We also highlight the generous support from National Science Foundation Grant BCS-1413980 (Coupled Human Natural Systems). We gratefully acknowledge the collaboration of Dr. Rod Linn and the Institutional Computing Program at the Los Alamos National Laboratory, who arranged for the computer time necessary for our simulations. We would also like to thank the Iowan farmers, specifically Mr. Russ Doorenbos, who provided insight into crop characteristics at the CWEX site. Finally, we thank our reviewers, whose insight motived additional analysis into the impacts of patch size. NR 61 TC 0 Z9 0 U1 3 U2 11 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0006-8314 EI 1573-1472 J9 BOUND-LAY METEOROL JI Bound.-Layer Meteor. PD MAR PY 2016 VL 158 IS 3 BP 409 EP 428 DI 10.1007/s10546-015-0102-0 PG 20 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DE1GV UT WOS:000370376000003 ER PT J AU Song, GL Unocic, KA Harry, M Cakmak, E Brady, MP Gannon, PE Himmer, P Andrews, Q AF Song, Guang-Ling Unocic, Kinga A. Harry, Meyer, III Cakmak, Ercan Brady, Michael P. Gannon, Paul E. Himmer, Phil Andrews, Quinn TI The corrosion and passivity of sputtered Mg-Ti alloys SO CORROSION SCIENCE LA English DT Article DE Mg alloy; SEM; TEM; XPS; Passivity ID MAGNESIUM ALLOYS; ELECTROCHEMICAL CORROSION; RECENT PROGRESS; PURE MAGNESIUM; IONIC LIQUID; BEHAVIOR; AZ31; RESISTANCE; ALUMINUM; MICROSTRUCTURE AB This study explored the possibility of forming a "stainless" Mg-Ti alloy. The electrochemical behavior of magnetron-sputtered Mg-Ti alloys was measured in a NaCl solution, and the surface films on the alloys were examined by XPS, SEM and TEM. Increased corrosion resistance was observed with increased Ti content in the sputtered Mg-Ti alloys, but passive-like behavior was not reached until the Ti level (atomic %) was higher than the Mg level. The surface film that formed on sputtered Mg-Ti based alloys in NaCl solution was thick, discontinuous and non-protective, whereas a thin, continuous and protective Mg and Ti oxide film was formed on a sputtered Ti-Mg based alloy. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Song, Guang-Ling] Xiamen Univ, Coll Mat, Ctr Marine Mat Corros & Protect, State Key Lab Phys Chem Solid Surface, 422 S Siming Rd, Xiamen 361005, Peoples R China. [Unocic, Kinga A.; Harry, Meyer, III; Cakmak, Ercan; Brady, Michael P.] Oak Ridge Natl Lab, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. [Gannon, Paul E.; Himmer, Phil; Andrews, Quinn] Montana State Univ, Bozeman, MT 59717 USA. RP Song, GL (reprint author), Xiamen Univ, Coll Mat, Ctr Marine Mat Corros & Protect, State Key Lab Phys Chem Solid Surface, 422 S Siming Rd, Xiamen 361005, Peoples R China. EM glsong@xmu.edu.cn RI Brady, Michael/A-8122-2008; OI Brady, Michael/0000-0003-1338-4747; Song, Guang-Ling/0000-0002-9802-6836 FU National Environmental Corrosion Platform of China; U.S. DOE EERE Vehicle Technologies Office; U.S. Department of Energy [DE-AC05-00OR22725] FX The authors thank D.W. Coffey, T.M. Lowe, and T. Jordan for their assistance with the experimental work. The authors also thank J. Qu, J.K. Thomson, and B.A. Pint for providing useful comments and discussions. It is acknowledged that the National Environmental Corrosion Platform of China provided support in revising this paper.; This research was sponsored by the U.S. DOE EERE Vehicle Technologies Office. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). NR 62 TC 1 Z9 1 U1 15 U2 43 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0010-938X EI 1879-0496 J9 CORROS SCI JI Corrosion Sci. PD MAR PY 2016 VL 104 BP 36 EP 46 DI 10.1016/j.corsci.2015.11.028 PG 11 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA DE2KZ UT WOS:000370457500005 ER PT J AU Singh, SS Williams, JJ Stannard, TJ Xiao, XH De Carlo, F Chawla, N AF Singh, Sudhanshu S. Williams, Jason J. Stannard, Tyler J. Xiao, Xianghui De Carlo, Francesco Chawla, Nikhilesh TI Measurement of localized corrosion rates at inclusion particles in AA7075 by in situ three dimensional (3D) X-ray synchrotron tomography SO CORROSION SCIENCE LA English DT Article DE Aluminum alloys; Intermetallic; X-ray tomography; Pitting corrosion ID AL 7075 ALLOYS; ALUMINUM-ALLOYS; INTERGRANULAR CORROSION; MECHANICAL-PROPERTIES; MICROTOMOGRAPHY; MG2SI; BEHAVIOR; CRACKING AB In situ X-ray synchrotron tomography was used to measure the localized corrosion rate of Mg2Si particles present in 7075 aluminum alloys in deionized ultra-filtered (DIUF) water. The evolution of hydrogen bubbles was captured as a function of time and the measured volume was used to calculate the local corrosion rate of Mg2Si particles. It was shown that in the absence of chloride ions, stress was needed to create fresh particle surfaces, either by fracture or debonding, to initiate corrosion at the particles. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Singh, Sudhanshu S.; Williams, Jason J.; Stannard, Tyler J.; Chawla, Nikhilesh] Arizona State Univ, Mat Sci & Engn, Tempe, AZ 85287 USA. [Xiao, Xianghui; De Carlo, Francesco] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Singh, Sudhanshu S.] Indian Inst Technol, Dept Mat Sci & Engn, Kanpur 208016, Uttar Pradesh, India. RP Chawla, N (reprint author), Arizona State Univ, Mat Sci & Engn, Tempe, AZ 85287 USA. EM nchawla@asu.edu FU Office of Naval Research (ONR) [N00014-10-1-0350] FX The authors are grateful for financial support from the Office of Naval Research (ONR) under Contract No. N00014-10-1-0350 (Drs. A. K. Vasudevan and W. Mullins, Program Managers). The authors are thankful to Carl Mayer at Arizona State University for helpful suggestions and discussions. NR 33 TC 5 Z9 5 U1 4 U2 16 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0010-938X EI 1879-0496 J9 CORROS SCI JI Corrosion Sci. PD MAR PY 2016 VL 104 BP 330 EP 335 DI 10.1016/j.corsci.2015.12.027 PG 6 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA DE2KZ UT WOS:000370457500032 ER PT J AU Emmerton, CA St Louis, VL Humphreys, ER Gamon, JA Barker, JD Pastorello, GZ AF Emmerton, Craig A. St Louis, Vincent L. Humphreys, Elyn R. Gamon, John A. Barker, Joel D. Pastorello, Gilberto Z. TI Net ecosystem exchange of CO2 with rapidly changing high Arctic landscapes SO GLOBAL CHANGE BIOLOGY LA English DT Article DE carbon dioxide; ecosystem respiration; eddy covariance; gross primary production; high Arctic; landsat; MODIS; NDVI; net ecosystem exchange ID CARBON-DIOXIDE EXCHANGE; HIGH NORTHERN LATITUDES; TRACE GAS-EXCHANGE; WET SEDGE TUNDRA; SOIL RESPIRATION; GROWING-SEASON; REPRODUCTIVE DEVELOPMENT; DRYAS-OCTOPETALA; POLAR SEMIDESERT; CLIMATE SYSTEM AB High Arctic landscapes are expansive and changing rapidly. However, our understanding of their functional responses and potential to mitigate or enhance anthropogenic climate change is limited by few measurements. We collected eddy covariance measurements to quantify the net ecosystem exchange (NEE) of CO2 with polar semidesert and meadow wetland landscapes at the highest latitude location measured to date (82 degrees N). We coupled these rare data with ground and satellite vegetation production measurements (Normalized Difference Vegetation Index; NDVI) to evaluate the effectiveness of upscaling local to regional NEE. During the growing season, the dry polar semidesert landscape was a near-zero sink of atmospheric CO2 (NEE: -0.3 +/- 13.5gCm(-2)). A nearby meadow wetland accumulated over 300 times more carbon (NEE: -79.3 +/- 20.0gCm(-2)) than the polar semidesert landscape, and was similar to meadow wetland NEE at much more southerly latitudes. Polar semidesert NEE was most influenced by moisture, with wetter surface soils resulting in greater soil respiration and CO2 emissions. At the meadow wetland, soil heating enhanced plant growth, which in turn increased CO2 uptake. Our upscaling assessment found that polar semidesert NDVI measured on-site was low (mean: 0.120-0.157) and similar to satellite measurements (mean: 0.155-0.163). However, weak plant growth resulted in poor satellite NDVI-NEE relationships and created challenges for remotely detecting changes in the cycling of carbon on the polar semidesert landscape. The meadow wetland appeared more suitable to assess plant production and NEE via remote sensing; however, high Arctic wetland extent is constrained by topography to small areas that may be difficult to resolve with large satellite pixels. We predict that until summer precipitation and humidity increases enough to offset poor soil moisture retention, climate-related changes to productivity on polar semideserts may be restricted. C1 [Emmerton, Craig A.; St Louis, Vincent L.; Gamon, John A.] Univ Alberta, Dept Biol Sci, Edmonton, AB T6G 2E9, Canada. [Humphreys, Elyn R.] Carleton Univ, Dept Geog & Environm Studies, Ottawa, ON K1S 5B6, Canada. [Gamon, John A.] Univ Alberta, Dept Earth & Atmospher Sci, Edmonton, AB T6G 2E3, Canada. [Barker, Joel D.] Ohio State Univ, Sch Earth Sci, Marion, OH 43210 USA. [Pastorello, Gilberto Z.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. RP Emmerton, CA (reprint author), Univ Alberta, Dept Biol Sci, Edmonton, AB T6G 2E9, Canada. EM emmerton@ualberta.ca RI St. Louis, Vincent/G-6842-2011 FU Natural Sciences and Engineering Research Council of Canada (Discovery Grants Program, Northern Research Supplement, Canada Graduate Scholarship); Natural Resources Canada (Polar Continental Shelf Project); Canadian International Polar Year (Climate Change Impacts on Canadian Arctic Tundra project; Government of Canada); Canadian Circumpolar Institute (Circumpolar Boreal Alberta Research grant); Association of Canadian Universities for Northern Studies (ACUNS); Aboriginal Affairs and Northern Development Canada (Northern Scientific Training Program); University of Alberta Biogeochemical Analytical Service Laboratory; George Burba and LI-COR Biogeosciences; Claude Labine and Campbell Scientific Canada Corp. FX This work was supported by the Natural Sciences and Engineering Research Council of Canada (Discovery Grants Program, Northern Research Supplement, Canada Graduate Scholarship), Natural Resources Canada (Polar Continental Shelf Project), the Canadian International Polar Year (Climate Change Impacts on Canadian Arctic Tundra project; Government of Canada), the Canadian Circumpolar Institute (Circumpolar Boreal Alberta Research grant), the Association of Canadian Universities for Northern Studies (ACUNS), and Aboriginal Affairs and Northern Development Canada (Northern Scientific Training Program). We are grateful for the logistical, technical, and field support of Parks Canada at QNP and the Polar Continental Shelf Project-Resolute Bay. We are also thankful of the tremendous support provided by the University of Alberta Biogeochemical Analytical Service Laboratory, George Burba and LI-COR Biogeosciences, Claude Labine and Campbell Scientific Canada Corp., Elizabeth Rydz, Hayley Kosolofski, Chenxi (Tracy) Zhang, Ian Davies, Martin Sharp, Igor Lehnherr, and Jennifer Graydon. Neither the corresponding author, nor any co-authors, have any conflicts of interest with respect to this manuscript. NR 79 TC 3 Z9 3 U1 16 U2 58 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1354-1013 EI 1365-2486 J9 GLOBAL CHANGE BIOL JI Glob. Change Biol. PD MAR PY 2016 VL 22 IS 3 BP 1185 EP 1200 DI 10.1111/gcb.13064 PG 16 WC Biodiversity Conservation; Ecology; Environmental Sciences SC Biodiversity & Conservation; Environmental Sciences & Ecology GA DE2XN UT WOS:000370491400019 PM 26279166 ER PT J AU Jesus, ED Liang, C Quensen, JF Susilawati, E Jackson, RD Balser, TC Tiedje, JM AF Jesus, Ederson da C. Liang, Chao Quensen, John F. Susilawati, Endang Jackson, Randall D. Balser, Teresa C. Tiedje, James M. TI Influence of corn, switchgrass, and prairie cropping systems on soil microbial communities in the upper Midwest of the United States SO GLOBAL CHANGE BIOLOGY BIOENERGY LA English DT Article DE bacterial communities; biofuel crops; fungal communities; lipid analysis; nifH; pyrosequencing ID MYCORRHIZAL FUNGAL COMMUNITIES; LAND-USE; GRASSLAND RESTORATION; ECOSYSTEM SERVICES; NIFH GENE; DIVERSITY; BACTERIAL; BIOENERGY; BIODIVERSITY; BIOMASS AB Because soil microbes drive many of the processes underpinning ecosystem services provided by soils, understanding how cropping systems affect soil microbial communities is important for productive and sustainable management. We characterized and compared soil microbial communities under restored prairie and three potential cellulosic biomass crops (corn, switchgrass, and mixed prairie grasses) in two spatial experimental designs - side-by-side plots where plant communities were in their second year since establishment (i.e., intensive sites) and regionally distributed fields where plant communities had been in place for at least 10years (i.e., extensive sites). We assessed microbial community structure and composition using lipid analysis, pyrosequencing of rRNA genes (targeting fungi, bacteria, archaea, and lower eukaryotes), and targeted metagenomics of nifH genes. For the more recently established intensive sites, soil type was more important than plant community in determining microbial community structure, while plant community was the more important driver of soil microbial communities for the older extensive sites where microbial communities under corn were clearly differentiated from those under switchgrass and restored prairie. Bacterial and fungal biomasses, especially biomass of arbuscular mycorrhizal fungi, were higher under perennial grasses and restored prairie, suggesting a more active carbon pool and greater microbial processing potential, which should be beneficial for plant acquisition and ecosystem retention of carbon, water, and nutrients. C1 [Jesus, Ederson da C.; Quensen, John F.; Susilawati, Endang; Tiedje, James M.] Michigan State Univ, Ctr Microbial Ecol, 540 Plant & Soil Sci Bldg, E Lansing, MI 48824 USA. [Jesus, Ederson da C.; Quensen, John F.; Susilawati, Endang; Tiedje, James M.] Michigan State Univ, DOE Great Lakes Bioenergy Res Ctr, 540 Plant & Soil Sci Bldg, E Lansing, MI 48824 USA. [Jesus, Ederson da C.] Embrapa Agrobiol, BR 465,Km 7, BR-23890000 Seropedica, RJ, Brazil. [Liang, Chao; Jackson, Randall D.; Balser, Teresa C.] Univ Wisconsin, Dept Agron, 1575 Linden Dr, Madison, WI 53706 USA. [Liang, Chao; Jackson, Randall D.; Balser, Teresa C.] Univ Wisconsin, DOE Great Lakes Bioenergy Res Ctr, 1575 Linden Dr, Madison, WI 53706 USA. [Liang, Chao] Chinese Acad Sci, Inst Appl Ecol, State Key Lab Forest & Soil Ecol, Shenyang 110164, Peoples R China. [Susilawati, Endang] Univ Toronto, Dept Chem Engn & Appl Chem, Toronto, ON M5S 3E5, Canada. RP Tiedje, JM (reprint author), Michigan State Univ, Ctr Microbial Ecol, 540 Plant & Soil Sci Bldg, E Lansing, MI 48824 USA.; Tiedje, JM (reprint author), Michigan State Univ, DOE Great Lakes Bioenergy Res Ctr, 540 Plant & Soil Sci Bldg, E Lansing, MI 48824 USA. EM tiedjej@msu.edu FU DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science) [DE-FC02-07ER64494] FX This work was funded by the DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science DE-FC02-07ER64494). We thank Gregg Sanford and Joe Simmons for managing the intensive cropping systems experiments in Wisconsin and Michigan, respectively. Thanks to Doug Landis and Ben Werling for help with sampling and providing information on the extensive sites in Michigan; Tim Meehan for help with sampling on the extensive sites in Wisconsin; Susanna Tringe, Stephanie Malfatti, Tijana Galvina del Rio at the Joint Genome Institute for SSU rRNA pyrotag sequencing; James Cole from the Ribosomal Database Project for support and comments with sequence data analysis; Harry Read for lipid analysis; and David Duncan for soil physicochemical analysis. NR 68 TC 0 Z9 0 U1 23 U2 70 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1757-1693 EI 1757-1707 J9 GCB BIOENERGY JI GCB Bioenergy PD MAR PY 2016 VL 8 IS 2 BP 481 EP 494 DI 10.1111/gcbb.12289 PG 14 WC Agronomy; Biotechnology & Applied Microbiology; Energy & Fuels SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels GA DE2XU UT WOS:000370492100019 ER PT J AU Iglesias, CA AF Iglesias, Carlos A. TI Comparison of electron width models for fast line profile calculations SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Stark broadening; Electron line widths ID SPECTRAL-LINES; DENSE-PLASMAS; IONS; TRANSITIONS; SHAPES; EMITTERS; BETA; HOT AB The first non-vanishing term in the perturbation expansion of the electron contribution to the line width, commonly used in spectral line broadening by plasmas, was previously expressed in terms of the thermally averaged bremsstrahlung Gaunt factor. The approximations in the derivation, however, suggest that the result is uncertain. The electron width formula is tested with the hydrogen Balmer series and found suspect. Calculations for the He II Lyman series also display similar difficulties. The limitation of this electron width formulation is traced to the absence of an explicit strong collision cutoff beyond which the second-order theory is invalid. (C) 2015 Elsevier B.V. All rights reserved.. C1 [Iglesias, Carlos A.] Lawrence Livermore Natl Lab, POB 808, 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 the Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX Thanks are due to R.W. Lee and R.C. Mancini for reading the manuscript and to T. Nagayama for bringing attention to this problem during his analysis of the opacity experiments. The anonymous referees are also thanked for their valuable suggestions. This work was performed under the auspices of the U.S. Department of Energy by the Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 39 TC 2 Z9 2 U1 2 U2 3 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 2016 VL 18 BP 14 EP 19 DI 10.1016/j.hedp.2015.12.001 PG 6 WC Physics, Fluids & Plasmas SC Physics GA DE1GW UT WOS:000370376100003 ER PT J AU Ao, T Harding, EC Bailey, JE Lemke, RW Desjarlais, MP Hansen, SB Smith, IC Geissel, M Maurer, A Reneker, J Romero, D Sinars, DB Rochau, GA Benage, JF AF Ao, T. Harding, E. C. Bailey, J. E. Lemke, R. W. Desjarlais, M. P. Hansen, S. B. Smith, I. C. Geissel, M. Maurer, A. Reneker, J. Romero, D. Sinars, D. B. Rochau, G. A. Benage, J. F. TI Demonstration of space-resolved x-ray Thomson scattering capability for warm dense matter experiments on the Z accelerator SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Warm dense matter; X-ray Thomson scattering; High-velocity impact; Shock wave; Pulsed-power ID NATIONAL-IGNITION-FACILITY; VON-HAMOS SPECTROMETER; SPATIAL-RESOLUTION; PYROLYTIC-GRAPHITE; GIANT PLANETS; LASER SYSTEM; PLASMAS; SHOCK; INTERFEROMETER; SPECTROSCOPY AB Experiments on the Sandia Z pulsed-power accelerator have demonstrated the ability to produce warm dense matter (WDM) states with unprecedented uniformity, duration, and size, which are ideal for investigations of fundamental WDM properties. For the first time, space-resolved x-ray Thomson scattering (XRTS) spectra from shocked carbon foams were recorded on Z. The large (> 20 MA) electrical current produced by Z was used to launch Al flyer plates up to 25 km/s. The impact of the flyer plate on a CH2 foam target produced a shocked state with an estimated pressure of 0.75 Mbar, density of 0.52 g/cm(3), and temperature of 4.3 eV. Both unshocked and shocked portions of the foam target were probed with 6.2 keV x-rays produced by focusing the Z-Beamlet laser onto a nearby Mn foil. The data are composed of three spatially distinct spectra that were simultaneously captured with a single spectrometer with high spectral (4.8 eV) and spatial (190 mu m) resolutions. Detailed spectral information from three target locations is provided simultaneously: the incident x-ray source, the scattered signal from unshocked foam, and the scattered signal from shocked foam. (C) 2016 Elsevier B.V. All rights reserved. C1 [Ao, T.; Harding, E. C.; Bailey, J. E.; Lemke, R. W.; Desjarlais, M. P.; Hansen, S. B.; Smith, I. C.; Geissel, M.; Maurer, A.; Reneker, J.; Romero, D.; Sinars, D. B.; Rochau, G. A.; Benage, J. F.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Ao, T (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM tao@sandia.gov FU Sandia Corporation, a Lockheed Martin Company, for the U.S. Department of Energy's National Nuclear Securities Administration [DE-AC04-94AL85000]; LDRD program at Sandia [141540] FX The authors would like to acknowledge the large team at Sandia that contributed to the design, fabrication, and fielding of the complex Z experiments. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the U.S. Department of Energy's National Nuclear Securities Administration under Contract No. DE-AC04-94AL85000. Funding for part of this work was through the LDRD program at Sandia (Project 141540). NR 56 TC 2 Z9 2 U1 5 U2 7 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 2016 VL 18 BP 26 EP 37 DI 10.1016/j.hedp.2016.01.002 PG 12 WC Physics, Fluids & Plasmas SC Physics GA DE1GW UT WOS:000370376100005 ER PT J AU Rosenberg, MJ Zylstra, AB Seguin, FH Rinderknecht, HG Frenje, JA Johnson, MG Sio, H Waugh, CJ Sinenian, N Li, CK Petrasso, RD LePape, S Ma, T Mackinnon, AJ Rygg, JR Amendt, PA Bellei, C Benedetti, LR Hopkins, LB Bionta, RM Casey, DT Divol, L Edwards, MJ Glenn, S Glenzer, SH Hicks, DG Kimbrough, JR Landen, OL Lindl, JD MacPhee, A McNaney, JM Meezan, NB Moody, JD Moran, MJ Park, HS Pino, J Remington, BA Robey, H Rosen, MD Wilks, SC Zacharias, RA McKenty, PW Hohenberger, M Radha, PB Edgell, D Marshall, FJ Delettrez, JA Glebov, VY Betti, R Goncharov, VN Knauer, JP Sangster, TC Herrmann, HW Hoffman, NM Kyrala, GA Leeper, RJ Olson, RE Kilkenny, JD Nikroo, A AF Rosenberg, M. J. Zylstra, A. B. Seguin, F. H. Rinderknecht, H. G. Frenje, J. A. Johnson, M. Gatu Sio, H. Waugh, C. J. Sinenian, N. Li, C. K. Petrasso, R. D. LePape, S. Ma, T. Mackinnon, A. J. Rygg, J. R. Amendt, P. A. Bellei, C. Benedetti, L. R. Hopkins, L. Berzak Bionta, R. M. Casey, D. T. Divol, L. Edwards, M. J. Glenn, S. Glenzer, S. H. Hicks, D. G. Kimbrough, J. R. Landen, O. L. Lindl, J. D. MacPhee, A. McNaney, J. M. Meezan, N. B. Moody, J. D. Moran, M. J. Park, H-S. Pino, J. Remington, B. A. Robey, H. Rosen, M. D. Wilks, S. C. Zacharias, R. A. McKenty, P. W. Hohenberger, M. Radha, P. B. Edgell, D. Marshall, F. J. Delettrez, J. A. Glebov, V. Yu. Betti, R. Goncharov, V. N. Knauer, J. P. Sangster, T. C. Herrmann, H. W. Hoffman, N. M. Kyrala, G. A. Leeper, R. J. Olson, R. E. Kilkenny, J. D. Nikroo, A. TI A direct-drive exploding-pusher implosion as the first step in development of a monoenergetic charged-particle backlighting platform at the National Ignition Facility SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Exploding-pusher implosions; Charged-particle backlighting; Nuclear diagnostics ID INERTIAL-FUSION IMPLOSIONS; PROTON RADIOGRAPHY; OMEGA; PLASMAS; SOLIDS; FIELD AB A thin-glass-shell, (DHe)-He-3-filled exploding-pusher inertial confinement fusion implosion at the National Ignition Facility (NIF) has been demonstrated as a proton source that serves as a promising first step toward development of a monoenergetic proton, alpha, and triton backlighting platform at the NIF. Among the key measurements, the (DHe)-He-3-proton emission on this experiment (shot N121128) has been well-characterized spectrally, temporally, and in terms of emission isotropy, revealing a highly monoenergetic (Delta E E similar to 4%) and isotropic source (similar to 3% proton fluence variation and similar to 0.5% proton energy variation). On a similar shot (N130129, with D-2 fill), the DD-proton spectrum has been obtained as well, illustrating that monoenergetic protons of multiple energies may be utilized in a single experiment. These results, and experiments on OMEGA, point toward future steps in the development of a precision, monoenergetic proton, alpha, and triton source that can readily be implemented at the NIF for backlighting a broad range of high energy density physics (HEDP) experiments in which fields and flows are manifest, and also utilized for studies of stopping power in warm dense matter and in classical plasmas. (C) 2016 Elsevier B.V. All rights reserved. C1 [Rosenberg, M. J.; Zylstra, A. B.; Seguin, F. H.; Rinderknecht, H. G.; Frenje, J. A.; Johnson, M. Gatu; Sio, H.; Waugh, C. J.; Sinenian, N.; Li, C. K.; Petrasso, R. D.; LePape, S.] MIT, Plasma Sci & Fus Ctr, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Rinderknecht, H. G.; LePape, S.; Ma, T.; Mackinnon, A. J.; Rygg, J. R.; Amendt, P. A.; Bellei, C.; Benedetti, L. R.; Hopkins, L. Berzak; Bionta, R. M.; Casey, D. T.; Divol, L.; Edwards, M. J.; Glenn, S.; Glenzer, S. H.; Hicks, D. G.; Kimbrough, J. R.; Landen, O. L.; Lindl, J. D.; MacPhee, A.; McNaney, J. M.; Meezan, N. B.; Moody, J. D.; Moran, M. J.; Park, H-S.; Pino, J.; Remington, B. A.; Robey, H.; Rosen, M. D.; Wilks, S. C.; Zacharias, R. A.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Rosenberg, M. J.; McKenty, P. W.; Hohenberger, M.; Radha, P. B.; Edgell, D.; Marshall, F. J.; Delettrez, J. A.; Glebov, V. Yu.; Betti, R.; Goncharov, V. N.; Knauer, J. P.; Sangster, T. C.] Univ Rochester, Laser Energet Lab, 250 E River Rd, Rochester, NY 14623 USA. [Zylstra, A. B.; Herrmann, H. W.; Hoffman, N. M.; Kyrala, G. A.; Leeper, R. J.; Olson, R. E.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [Kilkenny, J. D.; Nikroo, A.] Gen Atom Co, San Diego, CA 92186 USA. [Hicks, D. G.] Swinburne Univ Technol, Hawthorn, Vic 3122, Australia. RP Rosenberg, MJ (reprint author), MIT, Plasma Sci & Fus Ctr, 77 Massachusetts Ave, Cambridge, MA 02139 USA. EM mros@lle.rochester.edu OI Hicks, Damien/0000-0001-8322-9983 NR 57 TC 0 Z9 0 U1 7 U2 28 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 2016 VL 18 BP 38 EP 44 DI 10.1016/j.hedp.2016.01.001 PG 7 WC Physics, Fluids & Plasmas SC Physics GA DE1GW UT WOS:000370376100006 ER PT J AU Fryer, CL Dodd, E Even, W Fontes, CJ Greeff, C Hungerford, A Kline, J Mussack, K Tregillis, I Workman, JB Benstead, J Guymer, TM Moore, AS Morton, J AF Fryer, C. L. Dodd, E. Even, W. Fontes, C. J. Greeff, C. Hungerford, A. Kline, J. Mussack, K. Tregillis, I. Workman, J. B. Benstead, J. Guymer, T. M. Moore, A. S. Morton, J. TI Uncertainties in radiation flow experiments SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Radiation flow ID NATIONAL-IGNITION-FACILITY; OPACITY AB Although the fundamental physics behind radiation and matter flow is understood, many uncertainties remain in the exact behavior of macroscopic fluids in systems ranging from pure turbulence to coupled radiation hydrodynamics. Laboratory experiments play an important role in studying this physics to allow scientists to test their macroscopic models of these phenomena. However, because the fundamental physics is well understood, precision experiments are required to validate existing codes already tested by a suite of analytic, manufactured and convergence solutions. To conduct such high-precision experiments requires a detailed understanding of the experimental errors and the nature of their uncertainties on the observed diagnostics. In this paper, we study the uncertainties plaguing many radiation-flow experiments, focusing on those using a hohlraum (dynamic or laser-driven) source and a foam-density target. This study focuses on the effect these uncertainties have on the breakout time of the radiation front. We find that, even if the errors in the initial conditions and numerical methods are Gaussian, the errors in the breakout time are asymmetric, leading to a systematic bias in the observed data. We must understand these systematics to produce the high-precision experimental results needed to study this physics. (C) 2016 Elsevier B.V. All rights reserved. C1 [Fryer, C. L.; Dodd, E.; Even, W.; Fontes, C. J.; Greeff, C.; Hungerford, A.; Kline, J.; Mussack, K.; Tregillis, I.; Workman, J. B.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [Benstead, J.; Guymer, T. M.; Moore, A. S.; Morton, J.] AWE Plc, Reading RG7 4PR, Berks, England. RP Fryer, CL (reprint author), Univ New Mexico, Dept Phys & Astron, Albuquerque, NM 87131 USA. EM fryer@lanl.gov OI Greeff, Carl/0000-0003-0529-0441; Even, Wesley/0000-0002-5412-3618 NR 25 TC 2 Z9 2 U1 0 U2 7 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 2016 VL 18 BP 45 EP 54 DI 10.1016/j.hedp.2016.01.003 PG 10 WC Physics, Fluids & Plasmas SC Physics GA DE1GW UT WOS:000370376100007 ER PT J AU Primout, M Babonneau, D Jacquet, L Gilleron, F Peyrusse, O Fournier, KB Marrs, R May, MJ Heeter, RF Wallace, RJ AF Primout, M. Babonneau, D. Jacquet, L. Gilleron, F. Peyrusse, O. Fournier, K. B. Marrs, R. May, M. J. Heeter, R. F. Wallace, R. J. TI Characterization of a hybrid target multi-keV x-ray source by a multi-parameter statistical analysis of titanium K-shell emission SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE X-ray sources; Hybrid target; Spectroscopy; NLTE; K-shell; Titanium ID LASER; PLASMAS; SPECTROSCOPY; MODEL; SPECTROMETER AB We have studied the titanium K-shell emission spectra from multi-keV x-ray source experiments with hybrid targets on the OMEGA laser facility. Using the collisional-radiative TRANSPEC code, dedicated to K-shell spectroscopy, we reproduced the main features of the detailed spectra measured with the time-resolved MSPEC spectrometer. We have developed a general method to infer the N-e, T-e and T-i characteristics of the target plasma from the spectral analysis (ratio of integrated Lyman-alpha to Helium-alpha in-band emission and the peak amplitude of individual line ratios) of the multi-keV x-ray emission. These thermodynamic conditions are compared to those calculated independently by the radiation-hydrodynamics transport code FCI2. (C) 2015 Elsevier B.V. All rights reserved. C1 [Primout, M.; Babonneau, D.; Jacquet, L.; Gilleron, F.] CEA, DAM, DIF, F-91297 Arpajon, France. [Peyrusse, O.] Univ Bordeaux, CELIA, UMR 5107, F-33405 Talence, France. [Fournier, K. B.; Marrs, R.; May, M. J.; Heeter, R. F.; Wallace, R. J.] Lawrence Livermore Natl Lab, L-41,POB 808, Livermore, CA 94550 USA. RP Primout, M (reprint author), CEA, DAM, DIF, F-91297 Arpajon, France. EM michel.primout@cea.fr FU OMEGA crew; US. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX We thank the OMEGA crew for their support. The plastic cylinders of targets have been built by CEA-Valduc, filled with low-density aerogel by J.H. Satcher and assembled by R.J. Wallace at LLNL whose work has been performed under the auspices of the US. Department of Energy by Lawrence Livermore National Laboratory under contract No. DE-AC52-07NA27344. NR 26 TC 0 Z9 0 U1 6 U2 11 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 2016 VL 18 BP 55 EP 66 DI 10.1016/j.hedp.2015.10.004 PG 12 WC Physics, Fluids & Plasmas SC Physics GA DE1GW UT WOS:000370376100008 ER PT J AU Cereceda, D Diehl, M Roters, F Raabe, D Perlado, JM Marian, J AF Cereceda, David Diehl, Martin Roters, Franz Raabe, Dierk Manuel Perlado, J. Marian, Jaime TI Unraveling the temperature dependence of the yield strength in single-crystal tungsten using atomistically-informed crystal plasticity calculations SO INTERNATIONAL JOURNAL OF PLASTICITY LA English DT Article DE Bcc crystal plasticity; Yield stress; Non-Schmid effects; Screw dislocations; Single crystal tungsten ID CENTERED-CUBIC METALS; DISLOCATION DYNAMICS SIMULATIONS; KINETIC MONTE-CARLO; STRAIN-RATE SENSITIVITY; BCC METALS; SCREW DISLOCATIONS; CORE STRUCTURE; ROLLING TEXTURES; MOLECULAR-DYNAMICS; FLOW-STRESS AB We use a physically-based crystal plasticity model to predict the yield strength of body centered cubic (bcc) tungsten single crystals subjected to uniaxial loading. Our model captures the thermally-activated character of screw dislocation motion and full non Schmid effects, both of which are known to play critical roles in bcc plasticity. The model uses atomistic calculations as the sole source of constitutive information, with no parameter fitting of any kind to experimental data. Our results are in excellent agreement with experimental measurements of the yield stress as a function of temperature for a number of loading orientations. The validated methodology is employed to calculate the temperature and strain-rate dependence of the yield strength for 231 crystallographic orientations within the standard stereographic triangle. We extract the strain-rate sensitivity of W crystals at different temperatures, and finish with the calculation of yield surfaces under biaxial loading conditions that can be used to define effective yield criteria for engineering design models. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Cereceda, David; Marian, Jaime] Univ Calif Los Angeles, Dept Mat Sci & Engn, Los Angeles, CA 90095 USA. [Cereceda, David] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA USA. [Cereceda, David; Manuel Perlado, J.] Univ Politecn Madrid, Inst Fus Nucl, E-28006 Madrid, Spain. [Diehl, Martin; Roters, Franz; Raabe, Dierk] Max Planck Inst Eisenforsch GmbH, Max Planck Str 1, D-40237 Dusseldorf, Germany. RP Marian, J (reprint author), Univ Calif Los Angeles, Dept Mat Sci & Engn, Los Angeles, CA 90095 USA. EM jmarian@ucla.edu OI Diehl, Martin/0000-0002-3738-7363 FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; DOE's Early Career Research Program; Consejo Social; Universidad Politecnica de Madrid 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. J. M. acknowledges support from DOE's Early Career Research Program. D. C. acknowledges support from the Consejo Social and the PhD program of the Universidad Politecnica de Madrid. The authors dedicate this paper to Dr. M. Victoria and acknowledge him for inspiration, encouragement, and guidance throughout this work. NR 140 TC 6 Z9 6 U1 6 U2 25 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0749-6419 EI 1879-2154 J9 INT J PLASTICITY JI Int. J. Plast. PD MAR PY 2016 VL 78 BP 242 EP 265 DI 10.1016/j.ijplas.2015.09.002 PG 24 WC Engineering, Mechanical; Materials Science, Multidisciplinary; Mechanics SC Engineering; Materials Science; Mechanics GA DE2JV UT WOS:000370454500012 ER PT J AU Chen, K Scales, M Kyriakides, S Corona, E AF Chen, Kelin Scales, Martin Kyriakides, Stelios Corona, Edmundo TI Effects of anisotropy on material hardening and burst in the bulge test SO INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES LA English DT Article DE Hydraulic bulge test; Anisotropy; Material stress-strain; Burst ID CURVE DETERMINATION; ALUMINUM TUBES; YIELD FUNCTION; SHEET-METAL; FLOW; DEFORMATION; INFLATION; FAILURE AB The hydraulic bulge test provides a means for testing sheet metal under a nearly equibiaxial stress state. Failure is delayed, allowing measurement of the material response at significantly larger strains than in the traditional uniaxial test. This study uses experiment and analysis to develop a methodology for incorporating anisotropy in the extraction of the material stress-strain response from a bulge test. A custom six-inch bulge testing facility is used to test aluminum alloy discs to failure. The curvature and strains at the apex of the bulge are monitored via stereo digital image correlation (DIC). Anisotropy is modeled via the 18-parameter non-quadratic yield function of Barlat et al. (2005), which is calibrated through independent tests on specimens from the same sheet as the bulge test specimens. The extraction of the material response uses the measured deformation at the apex and a flow rule based on the calibrated yield function. An equibiaxial state of stress or strain at the apex is not assumed. The extracted material response and the anisotropic yield function are subsequently used to simulate numerically the bulge test using solid elements. The results illustrate the effect of anisotropy on the extracted material stress-strain response and on the onset of localization that precedes failure. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Chen, Kelin; Scales, Martin; Kyriakides, Stelios] Univ Texas Austin, Res Ctr Mech Solids Struct & Mat, WRW 110,C0600, Austin, TX 78712 USA. [Corona, Edmundo] Sandia Natl Labs, Albuquerque, NM 87109 USA. RP Kyriakides, S (reprint author), Univ Texas Austin, Res Ctr Mech Solids Struct & Mat, WRW 110,C0600, Austin, TX 78712 USA. EM skk@mail.utexas.edu FU Ford Motor Company; Sandia National Laboratories FX The authors acknowledge with thanks financial support of this work from Ford Motor Company and Sandia National Laboratories. Special thanks go to Toshihiko Kuwabara for providing design details of his bugle tester and to Jeong-Whan Yoon, for providing his subroutine for the Yld04-3D model used in this work (2009, 2011). NR 35 TC 2 Z9 2 U1 1 U2 3 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0020-7683 EI 1879-2146 J9 INT J SOLIDS STRUCT JI Int. J. Solids Struct. PD MAR PY 2016 VL 82 BP 70 EP 84 DI 10.1016/j.ijsolstr.2015.12.012 PG 15 WC Mechanics SC Mechanics GA DE0GX UT WOS:000370304200008 ER PT J AU Ling, FQ Hwang, CA LeChevallier, MW Andersen, GL Liu, WT AF Ling, Fangqiong Hwang, Chiachi LeChevallier, Mark W. Andersen, Gary L. Liu, Wen-Tso TI Core-satellite populations and seasonality of water meter biofilms in a metropolitan drinking water distribution system SO ISME JOURNAL LA English DT Article ID PYROSEQUENCING ANALYSIS; AQUABACTERIUM-COMMUNE; EMENDED DESCRIPTION; GROUNDWATER; DIVERSITY; PATTERNS; BACTERIA; CHLORAMINATION; METHYLOBACTER; METHANOTROPHS AB Drinking water distribution systems (DWDSs) harbor the microorganisms in biofilms and suspended communities, yet the diversity and spatiotemporal distribution have been studied mainly in the suspended communities. This study examined the diversity of biofilms in an urban DWDS, its relationship with suspended communities and its dynamics. The studied DWDS in Urbana, Illinois received conventionally treated and disinfected water sourced from the groundwater. Over a 2-year span, biomass were sampled from household water meters (n=213) and tap water (n=20) to represent biofilm and suspended communities, respectively. A positive correlation between operational taxonomic unit (OTU) abundance and occupancy was observed. Examined under a 'core-satellite' model, the biofilm community comprised 31 core populations that encompassed 76.7% of total 16 S rRNA gene pyrosequences. The biofilm communities shared with the suspended community highly abundant and prevalent OTUs, which related to methano-/methylotrophs (i.e., Methylophilaceae and Methylococcaceae) and aerobic heterotrophs (Sphingomonadaceae and Comamonadaceae), yet differed by specific core populations and lower diversity and evenness. Multivariate tests indicated seasonality as the main contributor to community structure variation. This pattern was resilient to annual change and correlated to the cyclic fluctuations of core populations. The findings of a distinctive biofilm community assemblage and methano-/methyltrophic primary production provide critical insights for developing more targeted water quality monitoring programs and treatment strategies for groundwater-sourced drinking water systems. C1 [Ling, Fangqiong; Hwang, Chiachi; Liu, Wen-Tso] Univ Illinois, Dept Civil & Environm Engn, 205 North Mathews Ave, Urbana, IL 61801 USA. [LeChevallier, Mark W.] Amer Water, Voorhees, NJ USA. [Andersen, Gary L.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Dept Ecol, Div Earth Sci, Berkeley, CA 94720 USA. [Hwang, Chiachi] Montana State Univ, Ctr Biofilm Engn, Bozeman, MT 59717 USA. RP Liu, WT (reprint author), Univ Illinois, Dept Civil & Environm Engn, 205 North Mathews Ave, Urbana, IL 61801 USA. EM wtliu@illinois.edu RI Andersen, Gary/G-2792-2015 OI Andersen, Gary/0000-0002-1618-9827 FU Water Research Foundation; Academic Excellence Alliance program from King Abdullah University of Science and Technology FX We thank the staff at Illinois American Water for providing water meter samples, water quality data and construction history. We thank Ce Gao for help with the python code for pairwise distance retrieval, Masaru Nobu for discussion on data visualization and Drs Rachel Whitaker, James O'Dwyer and Vern Snoeyink for meaningful discussions. The study is funded by Water Research Foundation and the Academic Excellence Alliance program from King Abdullah University of Science and Technology. The authors declare no conflict of interest. NR 58 TC 5 Z9 5 U1 9 U2 28 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 2016 VL 10 IS 3 BP 582 EP 595 DI 10.1038/ismej.2015.136 PG 14 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA DE2QT UT WOS:000370472500005 PM 26251872 ER PT J AU Canani, RB Sangwan, N Stefka, AT Nocerino, R Paparo, L Aitoro, R Calignano, A Khan, AA Gilbert, JA Nagler, CR AF Canani, Roberto Berni Sangwan, Naseer Stefka, Andrew T. Nocerino, Rita Paparo, Lorella Aitoro, Rosita Calignano, Antonio Khan, Aly A. Gilbert, Jack A. Nagler, Cathryn R. TI Lactobacillus rhamnosus GG-supplemented formula expands butyrate-producing bacterial strains in food allergic infants SO ISME JOURNAL LA English DT Article ID REGULATORY T-CELLS; COWS MILK ALLERGY; FAECALIBACTERIUM-PRAUSNITZII; INDIGENOUS CLOSTRIDIUM; HUMAN MICROBIOME; INDUCTION; DIVERSITY; CHILDREN; HEALTHY; SENSITIZATION AB Dietary intervention with extensively hydrolyzed casein formula supplemented with Lactobacillus rhamnosus GG (EHCF+LGG) accelerates tolerance acquisition in infants with cow's milk allergy (CMA). We examined whether this effect is attributable, at least in part, to an influence on the gut microbiota. Fecal samples from healthy controls (n=20) and from CMA infants (n=19) before and after treatment with EHCF with (n=12) and without (n=7) supplementation with LGG were compared by 16S rRNA-based operational taxonomic unit clustering and oligotyping. Differential feature selection and generalized linear model fitting revealed that the CMA infants have a diverse gut microbial community structure dominated by Lachnospiraceae (20.5 +/- 9.7%) and Ruminococcaceae (16.2 +/- 9.1%). Blautia, Roseburia and Coprococcus were significantly enriched following treatment with EHCF and LGG, but only one genus, Oscillospira, was significantly different between infants that became tolerant and those that remained allergic. However, most tolerant infants showed a significant increase in fecal butyrate levels, and those taxa that were significantly enriched in these samples, Blautia and Roseburia, exhibited specific strain-level demarcations between tolerant and allergic infants. Our data suggest that EHCF+ LGG promotes tolerance in infants with CMA, in part, by influencing the strain-level bacterial community structure of the infant gut. C1 [Canani, Roberto Berni; Nocerino, Rita; Paparo, Lorella; Aitoro, Rosita] Univ Naples Federico II, Dept Translat Med Sci, European Lab Investigat Food Induced Dis, Sect Pediat, Naples, Italy. [Sangwan, Naseer; Gilbert, Jack A.] Argonne Natl Lab, Inst Genom & Syst Biol, Dept Biosci, 9700 S Cass Ave, Argonne, IL 60439 USA. [Nagler, Cathryn R.] Univ Chicago, Comm Immunol, Chicago, IL 60637 USA. [Nagler, Cathryn R.] Univ Chicago, Dept Pathol, 924 East 57th St R120, Chicago, IL 60637 USA. [Calignano, Antonio] Univ Naples Federico II, Dept Pharm, Naples, Italy. [Khan, Aly A.] Toyota Technol Inst, Chicago, IL USA. [Gilbert, Jack A.] Univ Chicago, Dept Surg, 5842 South Maryland Ave, Chicago, IL 60637 USA. [Gilbert, Jack A.] Univ Chicago, Dept Ecol & Evolut, Chicago, IL 60637 USA. RP Nagler, CR (reprint author), Univ Chicago, Dept Pathol, 924 East 57th St R120, Chicago, IL 60637 USA.; Gilbert, JA (reprint author), Univ Chicago, Dept Surg, 5842 South Maryland Ave, Chicago, IL 60637 USA. EM gilbertjack@uchicago.edu; cnagler@bsd.uchicago.edu OI CALIGNANO, Antonio/0000-0002-1742-3179; Berni Canani, Roberto/0000-0002-5169-9574 FU NIAID [AI106302]; Food Allergy Research and Education; University of Chicago; U. Chicago Digestive Diseases Research Core Center [DK42086]; Chicago Biomedical Consortium IGSB/CBC Fellows Program; Italian Ministry of Health [PE-2011-02348447]; US Department of Energy [DE-AC02-06CH11357] FX This study was supported by funding from NIAID AI106302, Food Allergy Research and Education and the University of Chicago (CRN), U. Chicago Digestive Diseases Research Core Center, DK42086 (CRN), Chicago Biomedical Consortium IGSB/CBC Fellows Program (AAK) and a grant from the Italian Ministry of Health PE-2011-02348447 (to RBC). This work was also supported in part by the US Department of Energy under Contract DE-AC02-06CH11357 (NS and JAG). We thank D Antonopoulos and S Owens for expertly running our samples on the Illumina MiSeq at the IGSB-NGS Core Facility at Argonne. We are grateful to T Patton and S Guandalini for their assistance in initiating this study. NR 48 TC 22 Z9 22 U1 14 U2 38 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 2016 VL 10 IS 3 BP 742 EP 750 DI 10.1038/ismej.2015.151 PG 9 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA DE2QT UT WOS:000370472500018 ER PT J AU McMurray, JW Silva, CM AF McMurray, J. W. Silva, C. M. TI Experimental oxygen potentials for U1-yPryO2 +/- x and thermodynamic assessment of the U-Pr-O system SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article DE UO2 +/- x; Uranium; Praseodymium; Oxygen; Compound energy formalism; CALPHAD; Oxygen potential; Phase equilibria ID OXIDE AB Thermogravimetric analysis (TGA) was used to determine the oxygen potentials of fluorite uraniapraseodymia (U1-yPryO2 +/- x) solid solutions for y = 0.10 and 0.20 between 1000 and 1500 degrees C. A thermodynamic assessment of U-Pr-O system was performed using the CALPHAD (CALculation of PHAse Diagrams) method. The models well reproduce the TGA measurements and the computed phase relations are in good agreement with those proposed from an X-ray diffraction investigation. (C) 2015 Elsevier B.V. All rights reserved. C1 [McMurray, J. W.; Silva, C. M.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP McMurray, JW (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM mcmurrayjw1@ornl.gov OI McMurray, Jacob/0000-0001-5111-3054 FU US Department of Energy, Office of Nuclear Energy Fuel Cycle Technology Program FX The authors would like to thank Dongwon Shin and Brian Jolly of Oak Ridge National Laboratory for helpful comments. The work was supported by the US Department of Energy, Office of Nuclear Energy Fuel Cycle Technology Program. NR 30 TC 0 Z9 0 U1 1 U2 6 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 2016 VL 470 BP 111 EP 118 DI 10.1016/j.jnucmat.2015.11.059 PG 8 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA DE1HZ UT WOS:000370379100013 ER PT J AU Massey, CP Terrani, KA Dryepondt, SN Pint, BA AF Massey, Caleb P. Terrani, Kurt A. Dryepondt, Sebastien N. Pint, Bruce A. TI Cladding burst behavior of Fe-based alloys under LOCA SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID BETA PHASE-TRANSFORMATION; ACCIDENT-TOLERANT FUELS; 304 STAINLESS-STEEL; LOW-CARBON STEEL; ZIRCONIUM ALLOYS; CONSTITUTIVE-EQUATIONS; OXYGEN DIFFUSION; HOT DEFORMATION; WATER REACTORS; CREEP AB Burst behavior of austenitic and ferritic Fe-based alloy tubes has been examined under a simulated large break loss of coolant accident. Specifically, type 304 stainless steel (304SS) and oxidation resistant FeCrAl tubes were studied alongside Zircaloy-2 and Zircaloy-4 that are considered reference fuel cladding materials. Following the burst test, characterization of the cladding materials was carried out to gain insights regarding the integral burst behavior. Given the widespread availability of a comprehensive set of thermo-mechanical data at elevated temperatures for 304SS, a modeling framework was implemented to simulate the various processes that affect burst behavior in this Fe-based alloy. The most important conclusion is that cladding ballooning due to creep is negligible for Fe-based alloys. Thus, unlike Zr-based alloys, cladding cross-sectional area remains largely unchanged up to the point of burst. Therefore, for a given rod internal pressure, the temperature onset of burst in Fe-based alloys appears to be simply a function of the alloy's ultimate tensile strength, particularly at high rod internal pressures. (C) 2015 Elsevier B.V. All rights reserved. C1 [Massey, Caleb P.; Terrani, Kurt A.; Dryepondt, Sebastien N.; Pint, Bruce A.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Massey, Caleb P.] Virginia Commonwealth Univ, Dept Mech & Nucl Engn, Richmond, VA 23228 USA. RP Terrani, KA (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM terranika@ornl.gov FU Advanced Fuels Campaign of the Fuel Cycle R&D program in the Office of Nuclear Energy, US Department of Energy FX The aid and technical insight of Mike Howell, Yong Yan, Yuri Kato, and Lance Snead at ORNL is gratefully acknowledged. Stuart Maloy at Los Alamos National Laboratory organized FeCrAl tube production at Century Tubes Inc., San Diego, CA. Maxim Gussev, Yukinori Yamamoto, and Byoungkoo Kim provided useful comments on the manuscript. The work presented in this paper was supported by the Advanced Fuels Campaign of the Fuel Cycle R&D program in the Office of Nuclear Energy, US Department of Energy. NR 56 TC 2 Z9 2 U1 7 U2 22 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 2016 VL 470 BP 128 EP 138 DI 10.1016/j.jnucmat.2015.12.018 PG 11 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA DE1HZ UT WOS:000370379100015 ER PT J AU Edmondson, PD Miller, MK Powers, KA Nanstad, RK AF Edmondson, P. D. Miller, M. K. Powers, K. A. Nanstad, R. K. TI Atom probe tomography characterization of neutron irradiated surveillance samples from the R. E. Ginna reactor pressure vessel SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article DE Reactor pressure vessel steel; Atom probe tomography; Ductile-brittle transition temperature; Charpy impact energy; Segregation to dislocations; Weld metal; Heat-affected zone ID STEELS; EVOLUTION; EMBRITTLEMENT; COPPER; PERSPECTIVE; MICROSCOPY; ALLOYS AB Surveillance samples of a low copper (nominally 0.05 wt.% Cu) forging and a higher copper (0.23 wt.% Cu) submerged arc weld from the R. E. Ginna reactor pressure vessel have been characterized by atom probe tomography (APT) after exposure to three levels of neutron irradiation, i.e., fluences of 1.7, 3.6 and 5.8 x 10(23) n.m(-2) (E > 1 MeV), and inlet temperatures of similar to 289 degrees C (similar to 552 degrees F). As no copper-enriched precipitates were observed in the low copper forging, and the measured copper content in the ferrite matrix was 0.04 +/- < 0.01 at.% Cu, after neutron irradiation to a fluence of 1.7 x 10(23) n.m(-3), this copper level was below the solubility limit. A number density of 2 x 10(22) m(-3) of Nie, Mne Si-enriched precipitates with an equivalent radius of gyration of 1.7 +/- 0.4 nm were detected in the sample. However, Cu-, Ni-, Mn-enriched precipitates were observed in specimens cut from different surveillance specimens from the same forging material in which the overall measured copper level was 0.08 +/- < 0.01 at.% (fluence of 3.6 x 10(23) n.m(-3)) and 0.09 +/- < 0.01 at.% Cu (fluence of 5.8 x 10(23) n.m(-3)). Therefore, these slightly higher copper contents were above the solubility limit of Cu under these irradiation conditions. A best fit of all the composition data indicated that the size and number density of the Cu-enriched precipitates increased slightly in both size and number density by additional exposure to neutron irradiation. High number densities of Cu-enriched precipitates were observed in the higher Cu submerged arc weld for all irradiated conditions. The size and number density of the precipitates in the welds were higher than in the same fluence forgings. Some Cu-enriched precipitates were found to have Ni-, Mn-Si-, and P-enriched regions on their surfaces suggesting a preferential nucleation site. Atom maps revealed P, Ni, and Mn segregation to, and preferential precipitation of, Cu-enriched precipitates over the surface of a grain boundary in the low fluence weld. Published by Elsevier B.V. C1 [Edmondson, P. D.; Miller, M. K.; Powers, K. A.; Nanstad, R. K.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Edmondson, PD (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM edmondsonpd@ornl.gov OI Edmondson, Philip/0000-0001-8990-0870 FU Light-Water Reactor Sustainability Program of the Office of Nuclear Energy; U. S. Department of Energy's Office of Nuclear Energy FX Research at Oak Ridge National Laboratory was sponsored by the Light-Water Reactor Sustainability Program of the Office of Nuclear Energy. Atom probe tomography research (MKM, PDE and KAP) was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. The authors thank Mr. John Carlin, CENG Site Vice President of the R. E. Ginna Nuclear Power Plant for permission to examine the materials; to Dr. Brian Burgos of Westinghouse Electric Co. for retrieving and shipping the specimens to ORNL; and to Mr. William Server of ATI Consulting, Inc. for assistance in coordinating the specimen identification and retrieval effort. We also thank Dr. Keith Leonard, LWRS Materials Pathway program manager, and the U. S. Department of Energy's Office of Nuclear Energy for financial support. NR 24 TC 1 Z9 1 U1 2 U2 9 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD MAR PY 2016 VL 470 BP 147 EP 154 DI 10.1016/j.jnucmat.2015.12.038 PG 8 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA DE1HZ UT WOS:000370379100017 ER PT J AU Bai, XM Tonks, MR Zhang, YF Hales, JD AF Bai, Xian-Ming Tonks, Michael R. Zhang, Yongfeng Hales, Jason D. TI Multiscale modeling of thermal conductivity of high burnup structures in UO2 fuels SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID NUCLEAR-FUEL; GRAIN-BOUNDARIES; URANIUM-DIOXIDE; 100 MWD/KGHM; OXIDE FUELS; SIMULATIONS; RESISTANCE; BUBBLES AB The high burnup structure forming at the rim region in UO2 based nuclear fuel pellets has interesting physical properties such as improved thermal conductivity, even though it contains a high density of grain boundaries and micron-size gas bubbles. To understand this counterintuitive phenomenon, mesoscale heat conduction simulations with inputs from atomistic simulations and experiments were conducted to study the thermal conductivities of a small-grain high burnup microstructure and two large-grain unrestructured microstructures. We concluded that the phonon scattering effects caused by small point defects such as dispersed Xe atoms in the grain interior must be included in order to correctly predict the thermal transport properties of these microstructures. In extreme cases, even a small concentration of dispersed Xe atoms such as 10(-5) can result in a lower thermal conductivity in the large-grain unrestructured microstructures than in the small-grain high burnup structure. The high-density grain boundaries in a high burnup structure act as defect sinks and can reduce the concentration of point defects in its grain interior and improve its thermal conductivity in comparison with its large-grain counterparts. An analytical model was developed to describe the thermal conductivity at different concentrations of dispersed Xe, bubble porosities, and grain sizes. Upon calibration, the model is robust and agrees well with independent heat conduction modeling over a wide range of microstructural parameters. (C) 2015 Elsevier B.V. All rights reserved. C1 [Bai, Xian-Ming; Tonks, Michael R.; Zhang, Yongfeng; Hales, Jason D.] Idaho Natl Lab, Fuel Modeling & Simulat Dept, Idaho Falls, ID 83415 USA. [Tonks, Michael R.] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16802 USA. RP Bai, XM (reprint author), Idaho Natl Lab, Fuel Modeling & Simulat Dept, Idaho Falls, ID 83415 USA. EM Xianming.Bai@inl.gov RI Bai, Xianming/E-2376-2017 OI Bai, Xianming/0000-0002-4609-6576 FU U.S. Department of Energy, Office of Nuclear Energy, Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program; U.S. Department of Energy [DE-AC07-05ID14517] FX The authors would like to acknowledge discussions with Dr. Christopher Stanek from Los Alamos National Laboratory that motivated this work. The authors also would like to acknowledge Dr. Xiang-Yang Liu and Dr. David Andersson at Los Alamos National Laboratory for sharing their atomistic data and having helpful discussion. This work is supported by the U.S. Department of Energy, Office of Nuclear Energy, Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program. 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 38 TC 3 Z9 3 U1 7 U2 21 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 2016 VL 470 BP 208 EP 215 DI 10.1016/j.jnucmat.2015.12.028 PG 8 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA DE1HZ UT WOS:000370379100024 ER PT J AU Kim, BK Tan, L Xu, C Yang, Y Zhang, X Li, M AF Kim, B. K. Tan, L. Xu, C. Yang, Y. Zhang, X. Li, M. TI Microstructural evolution of NF709 (20Cr-25Ni-1.5MoNbTiN) under neutron irradiation SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID RADIATION-INDUCED SEGREGATION; AUSTENITIC STAINLESS-STEELS; NI; CR; ALLOY AB Because of its superior creep and corrosion resistance as compared with general austenitic stainless steels, NF709 has emerged as a candidate structural material for advanced nuclear reactors. To obtain fundamental information about the radiation resistance of this material, this study examined the microstructural evolution of NF709 subjected to neutron irradiation to 3 displacements per atom at 500 degrees C. Transmission electron microscopy, scanning electron microscopy, and high-energy x-ray diffraction were employed to characterize radiation-induced segregation, Frank loops, voids, as well as the formation and reduction of precipitates. Radiation hardening of similar to 76% was estimated by nanoindentation, approximately consistent with the calculation according to the dispersed barrier-hardening model, suggesting Frank loops as the primary hardening source. (C) 2015 Elsevier B.V. All rights reserved. C1 [Kim, B. K.; Tan, L.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Xu, C.; Yang, Y.] Univ Florida, Gainesville, FL 32611 USA. [Zhang, X.; Li, M.] Argonne Natl Lab, Lemont, IL 60439 USA. RP Tan, L (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.; Yang, Y (reprint author), Univ Florida, Gainesville, FL 32611 USA.; Li, M (reprint author), Argonne Natl Lab, Lemont, IL 60439 USA. EM tanl@ornl.gov; yongyang@ufl.edu; mli@anl.gov RI Tan, Lizhen/A-7886-2009; Yang, Ying/E-5542-2017 OI Tan, Lizhen/0000-0002-3418-2450; Yang, Ying/0000-0001-6480-2254 FU US Department of Energy, Office of Nuclear Energy, Nuclear Energy Enabling Technology (NEET) program [DE-AC05-00OR22725] FX This research was sponsored by the US Department of Energy, Office of Nuclear Energy, Nuclear Energy Enabling Technology (NEET) program, under contract DE-AC05-00OR22725 with University of Tennessee-Battelle, LLC. The DOE Office of Nuclear Energy National Scientific User Facility is appreciated for providing the irradiated samples. NR 20 TC 0 Z9 0 U1 7 U2 23 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD MAR PY 2016 VL 470 BP 229 EP 235 DI 10.1016/j.jnucmat.2015.12.037 PG 7 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA DE1HZ UT WOS:000370379100026 ER PT J AU Hu, XX Koyanagi, T Fukuda, M Katoh, Y Snead, LL Wirth, BD AF Hu, Xunxiang Koyanagi, Takaaki Fukuda, Makoto Katoh, Yutai Snead, Lance L. Wirth, Brian D. TI Defect evolution in single crystalline tungsten following low temperature and low dose neutron irradiation SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID POSITRON-ANNIHILATION SPECTROSCOPY; RADIATION-DAMAGE; MICROSTRUCTURAL EVOLUTION; TRANSMUTATION ELEMENTS; ANNEALING BEHAVIOR; FUSION ENERGY; ACCUMULATION; RECOVERY; ALLOYS; STEELS AB The tungsten plasma-facing components of fusion reactors will experience an extreme environment including high temperature, intense particle fluxes of gas atoms, high-energy neutron irradiation, and significant cyclic stress loading. Irradiation-induced defect accumulation resulting in severe thermomechanical property degradation is expected. For this reason, and because of the lack of relevant fusion neutron sources, the fundamentals of tungsten radiation damage must be understood through coordinated mixed-spectrum fission reactor irradiation experiments and modeling. In this study, high-purity (110) single-crystal tungsten was examined by positron annihilation spectroscopy and transmission electron microscopy following low-temperature (similar to 90 degrees C) and low-dose (0.006 and 0.03 dpa) mixed-spectrum neutron irradiation and subsequent isochronal annealing at 400, 500, 650, 800, 1000, 1150, and 1300 degrees C. The results provide insights into microstructural and defect evolution, thus identifying the mechanisms of different annealing behavior. Following 1 h annealing, ex situ characterization of vacancy defects using positron lifetime spectroscopy and coincidence Doppler broadening was performed. The vacancy cluster size distributions indicated intense vacancy clustering at 400 degrees C with significant damage recovery around 1000 degrees C. Coincidence Doppler broadening measurements confirm the trend of the vacancy defect evolution, and the S-W plots indicate that only a single type of vacancy cluster is present. Furthermore, transmission electron microscopy observations at selected annealing conditions provide supplemental information on dislocation loop populations and visible void formation. This microstructural information is consistent with the measured irradiation-induced hardening at each annealing stage, providing insight into tungsten hardening and embrittlement due to irradiationinduced matrix defects. (C) 2015 Elsevier B.V. All rights reserved. C1 [Hu, Xunxiang; Koyanagi, Takaaki; Katoh, Yutai; Wirth, Brian D.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Fukuda, Makoto] Tohoku Univ, Aoba Ku, Sendai, Miyagi 9808576, Japan. [Snead, Lance L.] MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Wirth, Brian D.] Univ Tennessee, Knoxville, TN 37996 USA. RP Hu, XX (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM hux1@ornl.gov RI Hu, Xunxiang/N-3267-2016; Koyanagi, Takaaki/D-9841-2017; OI Hu, Xunxiang/0000-0002-4271-2327; Koyanagi, Takaaki/0000-0001-7272-4049; Fukuda, Makoto/0000-0001-7714-7332 FU US Department of Energy Office of Fusion Energy Science [DOE-DE-SC0006661, DE-AC05-00OR22725]; US-Japan PHENIX project [NFE-13-04478] FX The aid and technical insight of Prof. Steven Zinkle and Prof. Donghua Xu at University of Tennessee-Knoxville and Drs. Lauren Garrison, Philip Edmondson, and Kiran Kumar Nimishakavi at ORNL are gratefully acknowledged. We thank Dr. Thak Sang Byun at Pacific Northwest National Laboratory for kindly providing the tensile test data. The work presented in this paper was partially supported by Laboratory Directed R&D funds at ORNL. The research was also sponsored by the US Department of Energy Office of Fusion Energy Science under grants DOE-DE-SC0006661 with University of Tennessee-Knoxville and DE-AC05-00OR22725 with UT-Battelle LLC, and by the US-Japan PHENIX project under contract NFE-13-04478, with UT-Battelle LLC. NR 56 TC 5 Z9 5 U1 12 U2 42 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 2016 VL 470 BP 278 EP 289 DI 10.1016/j.jnucmat.2015.12.040 PG 12 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA DE1HZ UT WOS:000370379100032 ER PT J AU Pasebani, S Charit, I Wu, YQ Burns, J Allahar, KN Butt, DP Cole, JI Alsagabi, SF AF Pasebani, Somayeh Charit, Indrajit Wu, Yaqiao Burns, Jatuporn Allahar, Kerry N. Butt, Darryl P. Cole, James I. Alsagabi, Sultan F. TI Lanthana-bearing nanostructured ferritic steels via spark plasma sintering SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article DE Mechanical alloying; Powder metallurgy; Sintering; Steels; Nanostructured materials; Atom probe ID 3-DIMENSIONAL ATOM-PROBE; NANOSCALE CHARACTERIZATION; MECHANICAL-PROPERTIES; ALLOY MA957; EVOLUTION; MICROSTRUCTURE; DENSIFICATION; TOMOGRAPHY; PARTICLES; CLUSTERS AB A lanthana-containing nanostructured ferritic steel (NFS) was processed via mechanical alloying (MA) of Fe-14Cr-1Ti-0.3Mo-0.5La(2)O(3) (wt.%) and consolidated via spark plasma sintering (SPS). In order to study the consolidation behavior via SPS, sintering temperature and dwell time were correlated with microstructure, density, microhardness and shear yield strength of the sintered specimens. A bimodal grain size distribution including both micron-sized and nano-sized grains was observed in the microstructure of specimens sintered at 850, 950 and 1050 degrees C for 45 min. Significant densification occurred at temperatures greater than 950 degrees C with a relative density higher than 98%. A variety of nanoparticles, some enriched in Fe and Cr oxides and copious nanoparticles smaller than 10 nm with faceted morphology and enriched in La and Ti oxides were observed. After SPS at 950 degrees C, the number density of Cr-Ti-La-O-enriched nanoclusters with an average radius of 1.5 nmwas estimated to be 1.2 x 10(24)m(-3). The La + Ti:O ratio was close to 1 after SPS at 950 and 1050 degrees C; however, the number density of nanoclusters decreased at 1050 degrees C. With SPS above 950 degrees C, the density improved but the microhardness and shear yield strength decreased due to partial coarsening of the grains and nanoparticles. (C) 2016 Elsevier B.V. All rights reserved. C1 [Pasebani, Somayeh; Charit, Indrajit; Alsagabi, Sultan F.] Univ Idaho, Dept Chem & Mat Engn, Moscow, ID 83844 USA. [Wu, Yaqiao; Burns, Jatuporn; Allahar, Kerry N.; 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; Wu, Yaqiao; Burns, Jatuporn; Allahar, Kerry N.; Butt, Darryl P.; Cole, James I.; Alsagabi, Sultan F.] 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 OI Cole, James/0000-0003-1178-5846 FU Laboratory Directed Research and Development Program of Idaho National Laboratory (INL) [DE-AC07-05ID14517]; Nuclear Science User Facility (NSUF) [15-543-RTE] FX This work was supported partly by the Laboratory Directed Research and Development Program of Idaho National Laboratory (INL), Contract DE-AC07-05ID14517, and partly by a grant (# 15-543-RTE) of the Nuclear Science User Facility (NSUF). The authors greatly acknowledge staff of the Microscopy and Characterization Suite (MaCS) facility at the Center for Advanced Energy Studies (CAES), Idaho Falls, USA. We would also like to thank the reviewers for their helpful comments and suggestions. NR 43 TC 0 Z9 0 U1 3 U2 7 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 2016 VL 470 BP 297 EP 306 DI 10.1016/j.jnucmat.2015.12.035 PG 10 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA DE1HZ UT WOS:000370379100034 ER PT J AU Riley, BJ Vienna, JD Strachan, DM McCloy, JS Jerden, JL AF Riley, Brian J. Vienna, John D. Strachan, Denis M. McCloy, John S. Jerden, James L., Jr. TI Materials and processes for the effective capture and immobilization of radioiodine: A review SO JOURNAL OF NUCLEAR MATERIALS LA English DT Review DE Radioiodine; Waste forms; Iodine capture; Reprocessing ID GE-S-I; SILVER-IMPREGNATED ALUMINA; RADIOACTIVE METHYL-IODIDE; HANFORD TANK WASTE; TEMPERATURE SINTERING GLASSES; RAY-ABSORPTION-SPECTROSCOPY; METAL-ORGANIC FRAMEWORKS; CHALCOGEN-BASED AEROGELS; TIN SULFIDE CHALCOGELS; IRON PHOSPHATE-GLASS AB The immobilization of radioiodine produced from reprocessing used nuclear fuel is a growing priority for research and development of nuclear waste forms. This review provides a comprehensive summary of the current issues surrounding processing and containment of I-129, the isotope of greatest concern due to its long half-life of 1.6 x 10(7) y and potential incorporation into the human body. Strategies for disposal of radioiodine, captured by both wet scrubbing and solid sorbents, are discussed, as well as potential iodine waste streams for insertion into an immobilization process. Next, consideration of direct disposal of salts, incorporation into glasses, ceramics, cements, and other phases is discussed. The bulk of the review is devoted to an assessment of various sorbents for iodine and of waste forms described in the literature, particularly inorganic minerals, ceramics, and glasses. This review also contains recommendations for future research needed to address radioiodine immobilization materials and processes. (C) 2015 Elsevier B.V. This is an open access article under the CC BY-NC-ND license. C1 [Riley, Brian J.; Vienna, John D.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Strachan, Denis M.] Strata G LLC, Knoxville, TN 37932 USA. [McCloy, John S.] Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA. [Jerden, James L., Jr.] Argonne Natl Lab, Lemont, IL 60439 USA. RP Riley, BJ (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM brian.riley@pnnl.gov OI Riley, Brian/0000-0002-7745-6730; McCloy, John/0000-0001-7476-7771 FU U.S. Department of Energy Office of Nuclear Energy (DOE-NE); Battelle [DE-AC05-76RL01830]; Strata-G (BOA) [4200000478]; DOE-NE; Nuclear Engineering University Program [DE-NE0008257] FX The authors acknowledge financial support from the U.S. Department of Energy Office of Nuclear Energy (DOE-NE). The Pacific Northwest National Laboratory is operated by Battelle under Contract Number DE-AC05-76RL01830. DMS thanks Dr. Robert Jubin for his support through a subcontract with Strata-G (BOA#4200000478), the funding for which comes from DOE-NE. JSM acknowledges support from DOE-NE and the Nuclear Engineering University Program, award number DE-NE0008257. The authors thank William Lepry for his help with literature searching and Ashutosh Goel for his comments on apatite. NR 315 TC 13 Z9 13 U1 24 U2 63 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 2016 VL 470 BP 307 EP 326 DI 10.1016/j.jnucmat.2015.11.038 PG 20 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA DE1HZ UT WOS:000370379100035 ER PT J AU Kim, J Moridis, GJ Martinez, ER AF Kim, Jihoon Moridis, George J. Martinez, Eduardo R. TI Investigation of possible wellbore cement failures during hydraulic fracturing operations SO JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING LA English DT Article DE Well instability; Cement failure; Hydraulic fracturing; Shale gas; Coupled flow and geomechanics ID SHALE-GAS RESERVOIRS; HEAT-FLOW; GEOMECHANICS; FLUID; PERMEABILITY; STRESS AB We model and assess the possibility of shear failure along the vertical well by using the Mohr-Coulomb failure model and employing a rigorous coupled flow-geomechanic analysis. To this end, we take various values of cohesion between the well casing and the surrounding cement to represent different quality levels of cementing operation (low cohesion corresponds to low-quality cement and/or incomplete cementing). The simulation results show that there is very little fracturing when the cement is of high quality. Conversely, incomplete cementing and/or weak cement can cause significant shear failure and evolution of long fractures/cracks along the vertical well. Specifically, low cohesion between the well and cemented areas can cause significant shear failure along the well, while high cohesion does not cause shear failure. The Biot and thermal dilation coefficients strongly affect shear failure along the well casing, and low Young's modulus causes fast failure propagation. Still, for the high quality of the cementing job, failure propagates very little. When the hydraulic fracturing pressure is high or when permeability increases significantly, low cohesion of the cement can cause fast propagation of shear failure and of the resulting fracture/crack, but a high-quality cement with no weak zones exhibits limited shear failure that is only concentrated near the bottom of the vertical part of the well. Thus, high-quality cement and complete cementing along the vertical well appears to be the strongest protection against shear failure of the wellbore cement and, consequently, against contamination hazards to drinking water aquifers during hydraulic fracturing operations. (C) 2016 Published by Elsevier B.V. C1 [Kim, Jihoon; Martinez, Eduardo R.] Texas A&M Univ, Harold Vance Dept Petr Engn, 3116 TAMU Richardson Bldg, College Stn, TX 77843 USA. [Kim, Jihoon; Moridis, George J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, 1 Cyclotron Rd 90R1116, Berkeley, CA 94720 USA. RP Kim, J (reprint author), Texas A&M Univ, Harold Vance Dept Petr Engn, 3116 TAMU Richardson Bldg, College Stn, TX 77843 USA.; Kim, J (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, 1 Cyclotron Rd 90R1116, Berkeley, CA 94720 USA. EM jihoon.kim@tamu.edu; GJMoridis@lbl.gov; waldo49@tamu.edu FU US Environmental Protection Agency, Office of Water; U.S. Department of Energy at the Lawrence Berkeley National Laboratory [DE-AC02-05CH11231]; RPSEA through the Ultra-Deepwater and Unconventional Natural Gas and Other Petroleum Resources Research and Development Program [08122-45]; U.S. Environmental Protection Agency [DW-89-92235901-C] FX This study was supported by the US Environmental Protection Agency, Office of Water, under an Interagency Agreement with the U.S. Department of Energy at the Lawrence Berkeley National Laboratory through Contract no. DE-AC02-05CH11231, and by RPSEA (Contract no. 08122-45) through the Ultra-Deepwater and Unconventional Natural Gas and Other Petroleum Resources Research and Development Program as authorized by the US Energy Policy Act (EPAct) of 2005. The research described in this article has been funded wholly (or in part) by the U.S. Environmental Protection Agency through Interagency Agreement (DW-89-92235901-C) to the Lawrence Berkeley National Laboratory. The views expressed in this article are those of the author(s) and do not necessarily reflect the views or policies of the EPA. NR 33 TC 2 Z9 2 U1 7 U2 22 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0920-4105 EI 1873-4715 J9 J PETROL SCI ENG JI J. Pet. Sci. Eng. PD MAR PY 2016 VL 139 BP 254 EP 263 DI 10.1016/j.petrol.2016.01.035 PG 10 WC Energy & Fuels; Engineering, Petroleum SC Energy & Fuels; Engineering GA DE6BP UT WOS:000370718300021 ER PT J AU Dennis, EA Ray, SJ Enke, CG Gundlach-Graham, AW Barinaga, CJ Koppenaal, DW Hieftje, GM AF Dennis, Elise A. Ray, Steven J. Enke, Christie G. Gundlach-Graham, Alexander W. Barinaga, Charles J. Koppenaal, David W. Hieftje, Gary M. TI Distance-of-Flight Mass Spectrometry with IonCCD Detection and an Inductively Coupled Plasma Source SO JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY LA English DT Article DE Distance-of-flight; IonCCD camera; Inductively coupled plasma; Instrumentation ID CONSTANT-MOMENTUM ACCELERATION; ENERGY; ARRAY; SPECTROGRAPH; PERFORMANCE; PRECISION; RANGE AB Distance-of-flight mass spectrometry (DOFMS) is demonstrated for the first time with a commercially available ion detector-the IonCCD camera. Because DOFMS is a velocity-based MS technique that provides spatially dispersive, simultaneous mass spectrometry, a position-sensitive ion detector is needed for mass-spectral collection. The IonCCD camera is a 5.1-cm long, 1-D array that is capable of simultaneous, multichannel ion detection along a focal plane, which makes it an attractive option for DOFMS. In the current study, the IonCCD camera is evaluated for DOFMS with an inductively coupled plasma (ICP) ionization source over a relatively short field-free mass-separation distance of 25.3-30.4 cm. The combination of ICP-DOFMS and the IonCCD detector results in a mass-spectral resolving power (FWHM) of approximately 900 and isotope-ratio precision equivalent to or slightly better than current ICP-TOFMS systems. The measured isotope-ratio precision in % relative standard deviation (%RSD) was a parts per thousand yen0.008%RSD for nonconsecutive isotopes at 10-ppm concentration (near the ion-signal saturation point) and a parts per thousand yen0.02%RSD for all isotopes at 1-ppm. Results of DOFMS with the IonCCD camera are also compared with those of two previously characterized detection setups. C1 [Dennis, Elise A.; Ray, Steven J.; Hieftje, Gary M.] Indiana Univ, Dept Chem, Bloomington, IN 47405 USA. [Enke, Christie G.] Univ New Mexico, Dept Chem & Biol Chem, Albuquerque, NM 87131 USA. [Gundlach-Graham, Alexander W.] ETH, Dept Chem & Appl Biosci, CH-8093 Zurich, Switzerland. [Barinaga, Charles J.; Koppenaal, David W.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Hieftje, GM (reprint author), Indiana Univ, Dept Chem, Bloomington, IN 47405 USA. EM hieftje@indiana.edu RI Gundlach-Graham, Alexander/B-6069-2011; OI Gundlach-Graham, Alexander/0000-0003-4806-6255; Ray, Steven/0000-0001-5675-1258 FU US Department of Energy [DE-FG02-98ER14890]; National Science Foundation [BIO-1062846]; US Department of Energy by Battelle Memorial Institute [DE-AC06-76RLO-1830op] FX The authors thank OI Analytical for the loan of the IonCCD camera without which this work would not have been possible. The authors especially thank Gottfried Kibelka for his assistance. The authors also thank the Edward G. Blair Mechanical Instrument Services and the Electronic Instrument Services facilities at Indiana University for construction and subsequent modification of the DOFMS instrument. This work was funded in part by the US Department of Energy through grant DE-FG02-98ER14890 and the National Science Foundation through grant BIO-1062846. This work was performed in collaboration with Pacific Northwest National Laboratory, operated for the US Department of Energy by Battelle Memorial Institute under contract DE-AC06-76RLO-1830op. NR 37 TC 2 Z9 2 U1 0 U2 7 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1044-0305 EI 1879-1123 J9 J AM SOC MASS SPECTR JI J. Am. Soc. Mass Spectrom. PD MAR PY 2016 VL 27 IS 3 BP 371 EP 379 DI 10.1007/s13361-015-1295-7 PG 9 WC Biochemical Research Methods; Chemistry, Analytical; Chemistry, Physical; Spectroscopy SC Biochemistry & Molecular Biology; Chemistry; Spectroscopy GA DD9VB UT WOS:000370272700001 PM 26552388 ER PT J AU Anderton, CR Chu, RK Tolic, N Creissen, A Pasa-Tolic, L AF Anderton, Christopher R. Chu, Rosalie K. Tolic, Nikola Creissen, Alain Pasa-Tolic, Ljiljana TI Utilizing a Robotic Sprayer for High Lateral and Mass Resolution MALDI FT-ICR MSI of Microbial Cultures SO JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY LA English DT Article DE Microbial interactions; MALDI; FT-ICR; MSI; Matrix application; Bacillus subtilis ID METABOLIC EXCHANGE; SPECTROMETRY; MATRIX; COLONIES AB The ability to visualize biochemical interactions between microbial communities using MALDI MSI has provided tremendous insights into a variety of biological fields. Matrix application using a sieve proved to be incredibly useful, but it has many limitations that include uneven matrix coverage and limitation in the types of matrices that could be employed in studies. Recently, there has been a concerted effort to improve matrix application for studying agar plated microbial cultures, many of which utilized automated matrix sprayers. Here, we describe the usefulness of using a robotic sprayer for matrix application. The robotic sprayer has two-dimensional control over where matrix is applied, and a heated capillary that allows for rapid drying of the applied matrix. This method provided a significant increase in MALDI sensitivity over the sieve method, as demonstrated by FT-ICR MS analysis, facilitating the ability to gain higher lateral resolution MS images of Bacillus subtilis than previously reported. This method also allowed for the use of different matrices to be applied to the culture surfaces. C1 [Anderton, Christopher R.; Chu, Rosalie K.; Tolic, Nikola; Pasa-Tolic, Ljiljana] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Creissen, Alain] HTX Technol LLC, Chapel Hill, NC USA. RP Anderton, CR (reprint author), Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. EM christopher.anderton@pnnl.gov FU BER FX The authors thank Pieter Dorrestein and Don Nguyen for many useful discussions and providing them with the Bacillus subtilis strain. They also thank Junhai Yang for offering useful information on utilizing the HTX TM-Sprayer. The authors also thank William Chrisler for helping with the optical microscope images. This research was performed using EMSL, a DOE Office of Science User Facility sponsored by BER and located at Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle for DOE. NR 15 TC 3 Z9 3 U1 5 U2 17 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1044-0305 EI 1879-1123 J9 J AM SOC MASS SPECTR JI J. Am. Soc. Mass Spectrom. PD MAR PY 2016 VL 27 IS 3 BP 556 EP 559 DI 10.1007/s13361-015-1324-6 PG 4 WC Biochemical Research Methods; Chemistry, Analytical; Chemistry, Physical; Spectroscopy SC Biochemistry & Molecular Biology; Chemistry; Spectroscopy GA DD9VB UT WOS:000370272700020 PM 26729451 ER PT J AU Nelson, KM Mahurin, SM Mayes, RT Williamson, B Teague, CM Binder, AJ Baggetto, L Veith, GM Dai, S AF Nelson, Kimberly M. Mahurin, Shannon M. Mayes, Richard T. Williamson, Ben Teague, Craig M. Binder, Andrew J. Baggetto, Loic Veith, Gabriel M. Dai, Sheng TI Preparation and CO2 adsorption properties of soft-templated mesoporous carbons derived from chestnut tannin precursors SO MICROPOROUS AND MESOPOROUS MATERIALS LA English DT Article DE Mesoporous carbon; Chestnut tannin; Self-assembly; Carbon dioxide; Adsorption ID HIGH-SURFACE-AREA; ACTIVATED CARBON; POROUS CARBONS; CAPTURE; AMMONIA; PORE; ENHANCEMENT; SEPARATION; ADSORBENTS; ADHESIVES AB This work presents a soft templating approach for mesoporous carbon using the polyphenolic heterogeneous biomass, chestnut tannin, as the carbon precursor. By varying synthesis parameters such as tannin:surfactant ratio, cross-linker, reaction time and acid catalyst, the pore structure could be controllably modulated from lamellar to a more ordered hexagonal array. Carbonization at 600 degrees C under nitrogen produced a bimodal micro-mesoporous carbonaceous material exhibiting enhanced hydrogen bonding with the soft template, similar to that shown by soft-templating of phenolic-formaldehyde resins, allowing for a tailorable pore size. By utilizing the acidic nature of chestnut tannin (i.e. gallic and ellagic acid), hexagonal-type mesostructures were formed without the use of an acid catalyst. The porous carbon materials were activated with ammonia to increase the available surface area and incorporate nitrogen-containing functionality which led to a maximum CO2 adsorption capacity at 1 bar of 3.44 mmol/g and 2.27 mmol/g at 0 degrees C and 25 degrees C, respectively. The ammonia-activated carbon exhibited multiple peaks in the adsorption energy distribution which indicates heterogeneity of adsorption sites for CO2 capture. (C) 2015 Elsevier Inc. All rights reserved. C1 [Nelson, Kimberly M.; Binder, Andrew J.; Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Mahurin, Shannon M.; Mayes, Richard T.; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Williamson, Ben; Teague, Craig M.] Cornell Coll, Dept Chem, Mt Vernon, IA 52314 USA. [Baggetto, Loic; Veith, Gabriel M.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Dai, S (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.; Mahurin, SM (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. EM mahurinsm@ornl.gov; dais@ornl.gov RI Mayes, Richard/G-1499-2016; Dai, Sheng/K-8411-2015; Baggetto, Loic/D-5542-2017 OI Mayes, Richard/0000-0002-7457-3261; Dai, Sheng/0000-0002-8046-3931; Baggetto, Loic/0000-0002-9029-2363 FU U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division; U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists (WDTS) under Visiting Faculty Program (VFP) FX This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division. CMT was supported by the U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists (WDTS) under the Visiting Faculty Program (VFP). NR 59 TC 1 Z9 2 U1 21 U2 63 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1387-1811 EI 1873-3093 J9 MICROPOR MESOPOR MAT JI Microporous Mesoporous Mat. PD MAR 1 PY 2016 VL 222 BP 94 EP 103 DI 10.1016/j.micromeso.2015.09.050 PG 10 WC Chemistry, Applied; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA DD7MT UT WOS:000370109400012 ER PT J AU Merzari, E Fischer, P Yuan, H Van Tichelen, K Keijers, S De Ridder, J Degroote, J Vierendeels, J Doolaard, H Gopala, VR Roelofs, F AF Merzari, E. Fischer, P. Yuan, H. Van Tichelen, K. Keijers, S. De Ridder, J. Degroote, J. Vierendeels, J. Doolaard, H. Gopala, V. R. Roelofs, F. TI Benchmark exercise for fluid flow simulations in a liquid metal fast reactor fuel assembly SO NUCLEAR ENGINEERING AND DESIGN LA English DT Article AB As part of a U.S. Department of Energy International Nuclear Energy Research Initiative (I-NERI), Argonne National Laboratory (Argonne) is collaborating with the Dutch Nuclear Research and consultancy Group (NRG), the Belgian Nuclear Research Centre (SCK.CEN), and Ghent University (UGent) in Belgium to perform and compare a series of fuel-pin-bundle calculations representative of a fast reactor core. A wire-wrapped fuel bundle is a complex configuration for which little data is available for verification and validation of new simulation tools. UGent and NRG performed their simulations with commercially available computational fluid dynamics (CFD) codes. The high-fidelity Argonne large-eddy simulations were performed with Nek5000, used for CFD in the Simulation-based High-efficiency Advanced Reactor Prototyping (SHARP) suite. SHARP is a versatile tool that is being developed to model the core of a wide variety of reactor types under various scenarios. It is intended both to serve as a surrogate for physical experiments and to provide insight into experimental results. Comparison of the results obtained by the different participants with the reference Nek5000 results shows good agreement, especially for the cross-flow data. The comparison also helps highlight issues with current modeling approaches. The results of the study will be valuable in the design and licensing process of MYRRHA, a flexible fast research reactor under design at SCK.CEN that features wire-wrapped fuel bundles cooled by lead bismuth eutectic. (C) 2015 Elsevier B.V. All rights reserved. C1 [Merzari, E.; Fischer, P.] Argonne Natl Lab, Div Math & Comp Sci, 9700 S Cass Ave, Lemont, IL 60439 USA. [Van Tichelen, K.; Keijers, S.] CEN SCK, Boeretang 200, B-2400 Mol, Belgium. [De Ridder, J.; Degroote, J.; Vierendeels, J.] Univ Ghent, B-9000 Ghent, Belgium. [Doolaard, H.; Gopala, V. R.; Roelofs, F.] NRG, Petten, Netherlands. [Yuan, H.] Argonne Natl Lab, Nucl Engn Div, Lemont, IL 60439 USA. RP Merzari, E (reprint author), Argonne Natl Lab, Div Math & Comp Sci, 9700 S Cass Ave, Lemont, IL 60439 USA. EM emerzari@anl.gov RI Degroote, Joris/G-3166-2012 OI Degroote, Joris/0000-0003-4225-1791 FU Research Foundation - Flanders (FWO); Dutch Ministry of Economic Affairs; FP7 EC Collaborative Project THINS [249337]; U.S. Department of Energy, Office of Science [DE-AC02-06CH11357]; INERI project [2012-001-E] FX The UGent contribution of the work described in this paper was funded by the Research Foundation - Flanders (FWO) with a Ph.D. fellowship and a postdoctoral fellowship.r The Dutch contribution of the work described in this paper was funded by the Dutch Ministry of Economic Affairs. Part of this work was supported by the FP7 EC Collaborative Project THINS no. 249337. This material was also based in part by work supported by the U.S. Department of Energy, Office of Science, under contract DE-AC02-06CH11357. All work described in this manuscript was conducted within the INERI project 2012-001-E. NR 23 TC 1 Z9 1 U1 5 U2 18 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0029-5493 EI 1872-759X J9 NUCL ENG DES JI Nucl. Eng. Des. PD MAR PY 2016 VL 298 BP 218 EP 228 DI 10.1016/j.nucengdes.2015.11.002 PG 11 WC Nuclear Science & Technology SC Nuclear Science & Technology GA DD8SS UT WOS:000370197800021 ER PT J AU Coleman, JL Bolisetti, C Whittaker, AS AF Coleman, Justin L. Bolisetti, Chandrakanth Whittaker, Andrew S. TI Time-domain soil-structure interaction analysis of nuclear facilities SO NUCLEAR ENGINEERING AND DESIGN LA English DT Article ID RESPONSE ANALYSIS AB The Nuclear Regulatory Commission (NRC) regulation 10 CFR Part 50 Appendix S requires consideration of soil-structure interaction (SSI) in nuclear power plant (NPP) analysis and design. Soil-structure interaction analysis for NPPs is routinely carried out using guidance provided in the ASCE Standard 4-98 titled "Seismic Analysis of Safety-Related Nuclear Structures and Commentary". This Standard, which is currently under revision, provides guidance on linear seismic soil-structure-interaction (SSI) analysis of nuclear facilities using deterministic and probabilistic methods. A new appendix has been added to the forthcoming edition of ASCE Standard 4 to provide guidance for time-domain, nonlinear SSI (NLSSI) analysis. Nonlinear SSI analysis will be needed to simulate material nonlinearity in soil and/or structure, static and dynamic soil pressure effects on deeply embedded structures, local soil failure at the foundation-soil interface, nonlinear coupling of soil and pore fluid, uplift or sliding of the foundation, nonlinear effects of gaps between the surrounding soil and the embedded structure and seismic isolation systems, none of which can be addressed explicitly at present. Appendix B of ASCE Standard 4 provides general guidance for NLSSI analysis but will not provide a methodology for performing the analysis. This paper provides a description of an NLSSI methodology developed for application to nuclear facilities, including NPPs. This methodology is described as series of sequential steps to produce reasonable results using any time-domain numerical code. These steps require some numerical capabilities, such as nonlinear soil constitutive models, which are also described in the paper. (C) 2015 Elsevier B.V. All rights reserved. C1 [Coleman, Justin L.; Bolisetti, Chandrakanth] Idaho Natl Lab, 2525 Fremont Ave, Idaho Falls, ID 83402 USA. [Whittaker, Andrew S.] SUNY Buffalo, North Campus,212 Ketter Hall, Amherst, NY 14260 USA. RP Coleman, JL (reprint author), Idaho Natl Lab, 2525 Fremont Ave, Idaho Falls, ID 83402 USA. EM justin.coleman@inl.gov; chandrakanth.bolisetti@inl.gov; awhittak@buffalo.edu RI Bolisetti, Chandrakanth/B-4854-2017 OI Bolisetti, Chandrakanth/0000-0001-8934-4835 FU U.S. Department of Energy's National Nuclear Security Administration and Nuclear Safety Research and Development; TerraPower, LLC FX The development of this NLSSI methodology was made possible by funding from the U.S. Department of Energy's National Nuclear Security Administration and Nuclear Safety Research and Development, and TerraPower, LLC. The authors gratefully acknowledge this financial support but note that the opinions expressed in this paper are those of the authors and not necessarily the Department of Energy or TerraPower. NR 29 TC 0 Z9 0 U1 5 U2 17 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0029-5493 EI 1872-759X J9 NUCL ENG DES JI Nucl. Eng. Des. PD MAR PY 2016 VL 298 BP 264 EP 270 DI 10.1016/j.nucengdes.2015.08.015 PG 7 WC Nuclear Science & Technology SC Nuclear Science & Technology GA DD8SS UT WOS:000370197800025 ER PT J AU Nardini, A Casolo, V Dal Borgo, A Savi, T Stenni, B Bertoncin, P Zini, L McDowell, NG AF Nardini, Andrea Casolo, Valentino Dal Borgo, Anna Savi, Tadeja Stenni, Barbara Bertoncin, Paolo Zini, Luca McDowell, Nathan G. TI Rooting depth, water relations and non-structural carbohydrate dynamics in three woody angiosperms differentially affected by an extreme summer drought SO PLANT CELL AND ENVIRONMENT LA English DT Article DE cave; isotopes; rainfall; soil; xylem sap; xylem hydraulics ID SHALLOW KARST SOILS; XYLEM CAVITATION; TREE MORTALITY; HYDRAULIC FAILURE; PLANT HYDRAULICS; EMBOLISM REPAIR; VEGETATION MORTALITY; CARBON STARVATION; USE STRATEGIES; TROPICAL TREE AB In 2012, an extreme summer drought induced species-specific die-back in woody species in Northeastern Italy. Quercus pubescens and Ostrya carpinifolia were heavily impacted, while Prunus mahaleb was largely unaffected. By comparing seasonal changes in isotopic composition of xylem sap, rainfall and deep soil samples, we show that P. mahaleb has a deeper root system than the other two species. This morphological trait allowed P mahaleb to maintain higher water potential (), gas exchange rates and non-structural carbohydrates content (NSC) throughout the summer, when compared with the other species. More favourable water and carbon states allowed relatively stable maintenance of stem hydraulic conductivity (k) throughout the growing season. In contrast, in Quercus pubescens and Ostrya carpinifolia, decreasing and NSC were associated with significant hydraulic failure, with spring-to-summer k loss averaging 60%. Our data support the hypothesis that drought-induced tree decline is a complex phenomenon that cannot be modelled on the basis of single predictors of tree status like hydraulic efficiency, vulnerability and carbohydrate content. Our data highlight the role of rooting depth in seasonal progression of water status, gas exchange and NSC, with possible consequences for energy-demanding mechanisms involved in the maintenance of vascular integrity. We compared seasonal changes in isotopic composition of xylem sap in three woody species differentially damaged by an extreme summer drought (Prunus mahaleb, Quercus pubescens and Ostrya carpinifolia), and compared this with isotopic composition of rainfall and deep cave soil samples. Deep roots allowed P.mahaleb to maintain higher water potential, gas exchange rates and non-structural carbohydrates content throughout the summer, when compared with the other species. More favourable water and carbon states also allowed P.mahaleb to maintain stable stem hydraulic efficiency throughout the growing season, while in Quercus pubescens and Ostrya carpinifolia, spring-to-summer loss of hydraulic conductivity averaged 60%. Our data highlight the role of rooting depth in seasonal progression of water status, gas exchange and carbohydrates content, with possible consequences for energy-demanding mechanisms involved in the maintenance of vascular integrity. C1 [Nardini, Andrea; Dal Borgo, Anna; Savi, Tadeja; Bertoncin, Paolo] Univ Trieste, Dipartimento Sci Vita, Via L Giorgieri 10, I-34127 Trieste, Italy. [Casolo, Valentino] Univ Udine, Dipartimento Sci Agr & Ambientali, Sez Biol Vegetale, Via Sci 91, I-33100 Udine, Italy. [Stenni, Barbara] Univ Ca Foscari Venezia, Dipartimento Sci Ambientali Informat & Stat, Via Torino 155, I-30170 Venice, Italy. [Stenni, Barbara; Zini, Luca] Univ Trieste, Dipartimento Matemat & Geosci, Via Weiss 2, I-34127 Trieste, Italy. [McDowell, Nathan G.] Los Alamos Natl Lab, Earth & Environm Sci Div, Los Alamos, NM 87545 USA. RP Nardini, A (reprint author), Univ Trieste, Dipartimento Sci Vita, Via L Giorgieri 10, I-34127 Trieste, Italy. EM nardini@units.it RI Nardini, Andrea/C-6525-2009 FU University of Trieste; EUFORINNO; DOE - Office of Biological and Environmental Research FX This study was funded by the University of Trieste (Finanziamento di Ateneo per la Ricerca Scientifica 2013 - Climate change and forest mortality: from physiological mechanisms to ecological consequences), EUFORINNO, and the DOE - Office of Biological and Environmental Research. We are grateful to Alice Bressan for technical assistance during NSC determination, and to Marzia Michelini and Mattia Bonazza for assistance with isotopic analysis. NR 68 TC 10 Z9 10 U1 27 U2 84 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0140-7791 EI 1365-3040 J9 PLANT CELL ENVIRON JI Plant Cell Environ. PD MAR PY 2016 VL 39 IS 3 BP 618 EP 627 DI 10.1111/pce.12646 PG 10 WC Plant Sciences SC Plant Sciences GA DD7XI UT WOS:000370137900013 PM 26437327 ER PT J AU Kutes, Y Aguirre, BA Bosse, JL Cruz-Campa, JL Zubia, D Huey, BD AF Kutes, Yasemin Aguirre, Brandon A. Bosse, James L. Cruz-Campa, Jose L. Zubia, David Huey, Bryan D. TI Mapping photovoltaic performance with nanoscale resolution SO PROGRESS IN PHOTOVOLTAICS LA English DT Article DE atomic force microscopy (AFM); CdTe; photovoltaic; nanoscale; characterization ID ATOMIC-FORCE MICROSCOPY; POLYMER SOLAR-CELLS; SCANNING-TUNNELING-MICROSCOPY; POINT-CONTACT; ELECTRICAL CHARACTERIZATION; PROBE MICROSCOPY; SURFACE; MORPHOLOGY; EFFICIENT; BLENDS AB Photo-conductive AFM spectroscopy (pcAFMs') is proposed as a high-resolution approach for investigating nanostructured photovoltaics, uniquely providing nanoscale maps of photovoltaic (PV) performance parameters such as the short circuit current, open circuit voltage, maximum power, or fill factor. The method is demonstrated with a stack of 21 images acquired during in situ illumination of micropatterned polycrystalline CdTe/CdS, providing more than 42000 I/V curves spatially separated by similar to 5nm. For these CdTe/CdS microcells, the calculated photoconduction ranges from 0 to 700 picoSiemens (pS) upon illumination with similar to 1.6 suns, depending on location and biasing conditions. Mean short circuit currents of 2pA, maximum powers of 0.5pW, and fill factors of 30% are determined. The mean voltage at which the detected photocurrent is zero is determined to be 0.7V. Significantly, enhancements and reductions in these more commonly macroscopic PV performance metrics are observed to correlate with certain grains and grain boundaries, and are confirmed to be independent of topography. These results demonstrate the benefits of nanoscale resolved PV functional measurements, reiterate the importance of microstructural control down to the nanoscale for 'PV devices, and provide a widely applicable new approach for directly investigating PV materials. Copyright (c) 2015 John Wiley & Sons, Ltd. C1 [Kutes, Yasemin; Bosse, James L.; Huey, Bryan D.] Univ Connecticut, Mat Sci & Engn, 97 North Eagleville Rd, Storrs, CT 06269 USA. [Aguirre, Brandon A.; Zubia, David] Univ Texas El Paso, Elect & Comp Engn, El Paso, TX 79968 USA. [Aguirre, Brandon A.; Cruz-Campa, Jose L.] Sandia Natl Labs, MEMS Technol, Albuquerque, NM 87185 USA. RP Kutes, Y (reprint author), Univ Connecticut, Mat Sci & Engn, 97 North Eagleville Rd, Storrs, CT 06269 USA. EM yaseminkutes@gmail.com OI Kutes, Yasemin/0000-0002-3951-2957 FU DOE-BES-ESPM project [DE-SC0005037]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; DOE [EE0005859-2013] FX YK, JLB, and BDH recognize DOE-BES-ESPM project DE-SC0005037. The team would like to recognize the help by CINT personnel, MicroFAB personnel at Sandia, and Department of Energy-BES-ESPM. This work was performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. This work was performed under a DOE project EE0005859-2013. NR 47 TC 5 Z9 5 U1 7 U2 27 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1062-7995 EI 1099-159X J9 PROG PHOTOVOLTAICS JI Prog. Photovoltaics PD MAR PY 2016 VL 24 IS 3 BP 315 EP 325 DI 10.1002/pip.2698 PG 11 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA DE0OU UT WOS:000370325000005 ER PT J AU Ochoa, M Steiner, MA Garcia, I Geisz, JF Friedman, DJ Algora, C AF Ochoa, M. Steiner, M. A. Garcia, I. Geisz, J. F. Friedman, D. J. Algora, C. TI Influence of temperature on luminescent coupling and material quality evaluation in inverted lattice-matched and metamorphic multi-junction solar cells SO PROGRESS IN PHOTOVOLTAICS LA English DT Article DE III-V multijunction solar cells; temperature; luminescent coupling; material quality ID CURRENT-VOLTAGE CHARACTERISTICS; DESIGN AB Inverted metamorphic multi-junction solar cells have reached efficiencies close to 46%. These solar cells contain very high-quality materials that exhibit strong luminescent coupling between the junctions. The presence of luminescent coupling has a significant impact on the behavior of multi-junction solar cells affecting the optimal design of these devices. Because of the importance of studying devices under real operating conditions, the temperature dependence of the luminescent coupling is analyzed over a range of 25-120 degrees C. Luminescent coupling analysis results show a reduction of the luminescent coupling current as a function of temperature in two tandem components of an inverted metamorphic triple junction solar cell such as GaInP/GaAs and GaAs/GaInAs solar cells. This reduction is quantified and examined by means of luminescent coupling analysis and modeling, electroluminescence measurements and optical modeling at the device and subcell level. The results of the models are verified and discussed. Copyright (c) 2015 John Wiley & Sons, Ltd. C1 [Ochoa, M.; Steiner, M. A.; Garcia, I.; Geisz, J. F.; Friedman, D. J.] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Ochoa, M.; Garcia, I.; Algora, C.] Univ Politecn Madrid, Inst Energia Solar, Avda Complutense 30, E-28040 Madrid, Spain. RP Ochoa, M (reprint author), Tech Univ Madrid, Solar Energy Inst, Avda Complutense 30, Madrid 28040, Spain. EM mario.ochoa@ies-def.upm.es RI Garcia, Ivan/L-1547-2014; OI Garcia, Ivan/0000-0002-9895-2020; Algora, Carlos/0000-0003-1872-7243 FU Technical University of Madrid (UPM); IOF grant from the People Programme (Marie Curie Actions) of the European Union's Seventh Framework Programme under REA Grant Agreement [299878]; US Department of Energy [DE-AC36-08GO28308]; National Renewable Energy Laboratory; Spanish MINECO project [TEC2014-54260-C3-1]; Comunidad de Madrid [MADRID-PV P2013/MAE-2780] FX M. Ochoa is grateful with all support from people at NREL during his research stay and for the scholarship granted by the Technical University of Madrid (UPM) through the program: Ayudas para estancias breves en Espana y en el extranjero. I. Garcia holds an IOF grant from the People Programme (Marie Curie Actions) of the European Union's Seventh Framework Programme (FP7/2007-2013) under REA Grant Agreement no. 299878. This work has been supported by the US Department of Energy under Contract no. DE-AC36-08GO28308 with the National Renewable Energy Laboratory, by the Spanish MINECO project TEC2014-54260-C3-1 and by the Comunidad de Madrid (MADRID-PV P2013/MAE-2780). NR 29 TC 0 Z9 0 U1 4 U2 14 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1062-7995 EI 1099-159X J9 PROG PHOTOVOLTAICS JI Prog. Photovoltaics PD MAR PY 2016 VL 24 IS 3 BP 357 EP 367 DI 10.1002/pip.2714 PG 11 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA DE0OU UT WOS:000370325000009 ER PT J AU Gattiker, JR Hamada, MS Higdon, DM Schonlau, M Welch, WJ AF Gattiker, J. R. Hamada, M. S. Higdon, D. M. Schonlau, M. Welch, W. J. TI Using a Gaussian Process as a Nonparametric Regression Model SO QUALITY AND RELIABILITY ENGINEERING INTERNATIONAL LA English DT Article DE Bayesian; computer experiment; main and joint effects; optimization; physical experiment; prediction ID OUTPUT AB We show how a Gaussian Process (GP) can be used as a nonparametric regression model to fit experiment data that captures the relationship between the experiment response and the experiment factors. We illustrate the GP model analysis with a solar collector computer experiment. We also illustrate how physical experiment data can be analyzed using a GP. Copyright (c) 2015John Wiley & Sons, Ltd. C1 [Gattiker, J. R.; Hamada, M. S.; Higdon, D. M.] Los Alamos Natl Lab, Stat Sci Grp, Los Alamos, NM USA. [Schonlau, M.] Univ Waterloo, Dept Stat & Actuarial Sci, Waterloo, ON N2L 3G1, Canada. [Welch, W. J.] Univ British Columbia, Dept Stat, Vancouver, BC V6T 1W5, Canada. RP Hamada, MS (reprint author), Los Alamos Natl Lab, Stat Sci Grp, Los Alamos, NM USA. EM hamada@lanl.gov NR 11 TC 1 Z9 1 U1 3 U2 5 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0748-8017 EI 1099-1638 J9 QUAL RELIAB ENG INT JI Qual. Reliab. Eng. Int. PD MAR PY 2016 VL 32 IS 2 BP 673 EP 680 DI 10.1002/qre.1782 PG 8 WC Engineering, Multidisciplinary; Engineering, Industrial; Operations Research & Management Science SC Engineering; Operations Research & Management Science GA DD9VL UT WOS:000370273700027 ER PT J AU Cooke, SJ Wilson, ADM Elvidge, CK Lennox, RJ Jepsen, N Colotelo, AH Brown, RS AF Cooke, Steven J. Wilson, Alexander D. M. Elvidge, Chris K. Lennox, Robert J. Jepsen, Niels Colotelo, Alison H. Brown, Richard S. TI Ten practical realities for institutional animal care and use committees when evaluating protocols dealing with fish in the field SO REVIEWS IN FISH BIOLOGY AND FISHERIES LA English DT Editorial Material DE Animal care; Ethics; Field research; Welfare ID CATCH-AND-RELEASE; FRESH-WATER FAUNA; TELEMETRY TRANSMITTERS; FISHERIES RESEARCH; WILDLIFE RESEARCH; ATLANTIC SALMON; SOCKEYE-SALMON; RAINBOW-TROUT; STRESS; CONSERVATION AB Institutional Animal Care and Use Committee's (IACUCs) serve an important role in ensuring that ethical practices are used by researchers working with vertebrate taxa including fish. With a growing number of researchers working on fish in the field and expanding mandates of IACUCs to regulate field work, there is potential for interactions between aquatic biologists and IACUCs to result in unexpected challenges and misunderstandings. Here we raise a number of issues often encountered by researchers and suggest that they should be taken into consideration by IACUCs when dealing with projects that entail the examination of fish in their natural environment or other field settings. We present these perspectives as ten practical realities along with their implications for establishing IACUC protocols. The ten realities are: (1) fish are diverse; (2) scientific collection permit regulations may conflict with IACUC policies; (3) stakeholder credibility and engagement may constrain what is possible; (4) more (sample size) is sometimes better; (5) anesthesia is not always needed or possible; (6) drugs such as analgesics and antibiotics should be prescribed with care; (7) field work is inherently dynamic; (8) wild fish are wild; (9) individuals are different, and (10) fish capture, handling, and retention are often constrained by logistics. These realities do not imply ignorance on the part of IACUCs, but simply different training and experiences that make it difficult for one to understand what happens outside of the lab where fish are captured and not ordered/purchased/reared, where there are engaged stakeholders, and where there is immense diversity (in size, morphology, behaviour, life-history, physiological tolerances) such that development of rigid protocols or extrapolation from one species (or life-stage, sex, size class, etc.) to another is difficult. We recognize that underlying these issues is a need for greater collaboration between IACUC members (including veterinary professionals) and field researchers which would provide more reasoned, rational and useful guidance to improve or maintain the welfare status of fishes used in field research while enabling researchers to pursue fundamental and applied questions related to the biology of fish in the field. As such, we hope that these considerations will be widely shared with the IACUCs of concerned researchers. C1 [Cooke, Steven J.; Elvidge, Chris K.; Lennox, Robert J.] Carleton Univ, Fish Ecol & Conservat Physiol Lab, Dept Biol, 1125 Colonel By Dr, Ottawa, ON K1S 5B6, Canada. [Cooke, Steven J.; Elvidge, Chris K.; Lennox, Robert J.] Carleton Univ, Inst Environm Sci, 1125 Colonel By Dr, Ottawa, ON K1S 5B6, Canada. [Wilson, Alexander D. M.] Deakin Univ, Sch Life & Environm Sci, Waurn Ponds, Vic, Australia. [Jepsen, Niels] Tech Univ Denmark, Natl Inst Aquat Resources, Silkeborg, Denmark. [Colotelo, Alison H.; Brown, Richard S.] US DOE, Pacific NW Natl Lab, Richland, WA USA. RP Cooke, SJ (reprint author), Carleton Univ, Fish Ecol & Conservat Physiol Lab, Dept Biol, 1125 Colonel By Dr, Ottawa, ON K1S 5B6, Canada.; Cooke, SJ (reprint author), Carleton Univ, Inst Environm Sci, 1125 Colonel By Dr, Ottawa, ON K1S 5B6, Canada. EM steven_cooke@carleton.ca OI Lennox, Robert/0000-0003-1010-0577; Wilson, Alexander/0000-0002-7696-1671 NR 79 TC 3 Z9 3 U1 8 U2 27 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0960-3166 EI 1573-5184 J9 REV FISH BIOL FISHER JI Rev. Fish. Biol. Fish. PD MAR PY 2016 VL 26 IS 1 BP 123 EP 133 DI 10.1007/s11160-015-9413-y PG 11 WC Fisheries; Marine & Freshwater Biology SC Fisheries; Marine & Freshwater Biology GA DE0VK UT WOS:000370343100010 ER PT J AU Patel, CG Chesson, HW Tao, GY AF Patel, Chirag G. Chesson, Harrell W. Tao, Guoyu TI Racial Differences in Receipt of Chlamydia Testing Among Medicaid-Insured Women in 2013 SO SEXUALLY TRANSMITTED DISEASES LA English DT Article ID SEXUALLY-TRANSMITTED INFECTIONS; DISEASES TREATMENT GUIDELINES; PELVIC-INFLAMMATORY-DISEASE; UNITED-STATES; HEALTH-CARE; DISPARITIES; TRACHOMATIS; GONORRHEA AB Objective To estimate the percentage of young, sexually active Medicaid-insured women who were tested for chlamydia by age, race/ethnicity, and history of sexually transmitted disease (STD) diagnosis. Methods We used the medical diagnostic and procedural codes from Truven Health MarketScan Medicaid claims data from 10 states in 2012 and 2013 to estimate the rates of chlamydia testing in 2013 and previous STD diagnosis (diagnosed in 2012) among Medicaid-insured women aged 15-25 years who were sexually active in 2013. We also used a logit model to assess the association between chlamydia testing and women's age, race/ethnicity, and previous STD diagnosis. Results Overall, among approximately 261,000 Medicaid-insured women aged 15-25 years in 2013 who were classified as sexually active, 50.2% were tested for chlamydia in 2013. The chlamydia testing rate was 45.6% for white women and 57.5% for black women. The chlamydia testing rate was 63.5% for women diagnosed as having an STD in 2012 and 46.8% for women not diagnosed as having an STD in 2012. The chlamydia testing rate was significantly (P < 0.05) associated with previous STD diagnosis, age, and race/ethnicity in our logit model. Conclusions Higher chlamydia testing rates among black women can be explained in part by higher rates of previous STD diagnoses. Our finding that black women have the highest chlamydia testing rates is encouraging, as improved access to STD prevention services among racial/ethnic minorities can help to reduce racial/ethnic disparities in STDs. However, chlamydia screening remains an underused preventive health service for young women of all racial and ethnic groups. C1 [Patel, Chirag G.; Chesson, Harrell W.; Tao, Guoyu] Natl Ctr HIV AIDS Viral Hepatitis STD & TB Preven, Div STD Prevent, Atlanta, GA USA. [Patel, Chirag G.] Oak Ridge Inst Sci & Educ, Oak Ridge, TN USA. RP Patel, CG (reprint author), Ctr Dis Control & Prevent, Div STD Prevent, 1600 Clifton Rd,MS-E80, Atlanta, GA 30316 USA. EM wyp3@cdc.gov NR 29 TC 0 Z9 0 U1 0 U2 1 PU LIPPINCOTT WILLIAMS & WILKINS PI PHILADELPHIA PA TWO COMMERCE SQ, 2001 MARKET ST, PHILADELPHIA, PA 19103 USA SN 0148-5717 EI 1537-4521 J9 SEX TRANSM DIS JI Sex. Transm. Dis. PD MAR PY 2016 VL 43 IS 3 BP 147 EP 151 DI 10.1097/OLQ.0000000000000405 PG 5 WC Infectious Diseases SC Infectious Diseases GA DE2WO UT WOS:000370488100002 PM 26859801 ER PT J AU Kaduk, JA Wong-Ng, W Cook, LP Chakraborty, B Lapidus, SH Ribaud, L Brewer, G AF Kaduk, J. A. Wong-Ng, W. Cook, L. P. Chakraborty, B. Lapidus, S. H. Ribaud, L. Brewer, G. TI Synchrotron X-ray investigation of alpha-Chlorohemin, C34H32ClFeN4O4, an Fe-porphyrin SO SOLID STATE SCIENCES LA English DT Article DE alpha-Chlorohemin; C34H32ClFeN4O4; Crystal structure; Synchrotron powder diffraction; MOFs; Rietveld refinements; DFT calculations ID METAL-ORGANIC FRAMEWORKS; POROUS COORDINATION POLYMER; POWDER DIFFRACTION; AB-INITIO; METALLOPORPHYRIN FRAMEWORK; ENERGY-TRANSFER; CRYSTAL; CO2; MOFS; REFINEMENT AB X-ray data of a powder sample of alpha-chlorohemin (a member of the porphyrin family), C34H32ClFeN4O4, was collected using synchrotron radiation at the Advanced Photon Source (APS, Argonne National Laboratory). Rietveld Refinement and Density Functional Theory (DFT) calculations were performed for obtaining the structure including positions of hydrogen atoms. The structure was found to be P (1) over bar, Z = 2; at 100K the lattice parameters are a = 11.22468(6) angstrom, b = 13.93930(8) angstrom, c = 10.79818(9) angstrom, alpha = 99.6672(6)degrees, beta = 108.4124(8)degrees, gamma = 106.7175(6)degrees, and V = 1471.713(19) angstrom(3), and at 295K, a = 11.43217(7) angstrom, b = 14.06412(10) angstrom, c = 10.85390(9) angstrom, alpha = 98.6655(7)degrees, beta = 108.6294(8)degrees, gamma = 107.5025(7)degrees, and V = 1517.21(2)angstrom(3), Dx = 1.427 g/cm(3). Experimental reference X-ray patterns have also been determined, which will be included in the Powder Diffraction File (PDF). Published by Elsevier Masson SAS. C1 [Kaduk, J. A.] IIT, Dept Chem, Chicago, IL 60616 USA. [Wong-Ng, W.] NIST, Mat Measurement Sci Div, Gaithersburg, MD 20899 USA. [Cook, L. P.; Chakraborty, B.; Brewer, G.] Catholic Univ Amer, Dept Chem, Washington, DC 20064 USA. [Lapidus, S. H.; Ribaud, L.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. RP Wong-Ng, W (reprint author), NIST, Mat Measurement Sci Div, Gaithersburg, MD 20899 USA. EM Winnie.wong-ng@nist.gov FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. ICDD is thanked for the partial support through the Grants-in-Aid program. NR 47 TC 1 Z9 1 U1 5 U2 17 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1293-2558 EI 1873-3085 J9 SOLID STATE SCI JI Solid State Sci. PD MAR PY 2016 VL 53 BP 63 EP 70 DI 10.1016/j.solidstatesciences.2016.01.008 PG 8 WC Chemistry, Inorganic & Nuclear; Chemistry, Physical; Physics, Condensed Matter SC Chemistry; Physics GA DE4NB UT WOS:000370605400009 ER PT J AU Decker, CG Wang, Y Paluck, SJ Shen, L Loo, JA Levine, AJ Miller, LS Maynard, HD AF Decker, Caitlin G. Wang, Yu Paluck, Samantha J. Shen, Lu Loo, Joseph A. Levine, Alex J. Miller, Lloyd S. Maynard, Heather D. TI Fibroblast growth factor 2 dimer with. superagonist in vitro activity improves granulation tissue formation during wound healing SO BIOMATERIALS LA English DT Article DE Wound healing; Diabetic wounds; Growth factor; PEGylation; Dimerization; Angiogenesis ID HEPARIN-LIKE GLYCOSAMINOGLYCANS; POLY(ETHYLENE GLYCOL); POLYETHYLENE-GLYCOL; SELF-ASSOCIATION; STRUCTURAL BASIS; DRUG-DELIVERY; SOLID-PHASE; RECEPTOR; PROTEIN; BINDING AB Site-specific chemical dimerization of fibroblast growth factor 2 (FGF2) with the optimal linker length resulted in a FGF2 homodimer with improved granulation tissue formation and blood vessel formation at exceptionally low concentrations. Homodimers of FGF2 were synthesized through site-specific linkages to both ends of different molecular weight poly(ethylene glycols) (PEGS). The optimal linker length was determined by screening dimer-induced metabolic activity of human dermal fibroblasts and found to be that closest to the inter-cysteine distance, 70 angstrom, corresponding to 2 kDa PEG. A straightforward analysis of the kinetics of second ligand binding as a function of tether length showed that, as the polymerization index (the number of monomer repeat units in the polymer, N) of the tether decreases, the mean time for second ligand capture decreases as similar to N-3/2, leading to an enhancement of the number of doubly bound ligands in steady-state for a given (tethered) ligand concentration. FGF2-PEG2k-FGF2 induced greater fibroblast metabolic activity than FGF2 alone, all other dimers, and all monoconjugates, at each concentration tested, with the greatest difference observed at low (0.1 ng/mL) concentration. FGF2-PEG2kFGF2 further exhibited superior activity compared to FGF2 for both metabolic activity and migration in human umbilical vein endothelial cells, as well as improved angiogenesis in a coculture model in vitro. Efficacy in an in vivo wound healing model was assessed in diabetic mice. FGF2-PEG2k-FGF2 increased granulation tissue and blood vessel density in the wound bed compared to FGF2. The results suggest that this rationally designed construct may be useful for improving the fibroblast matrix formation and angiogenesis in chronic wound healing. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Decker, Caitlin G.; Paluck, Samantha J.; Shen, Lu; Loo, Joseph A.; Levine, Alex J.; Maynard, Heather D.] Univ Calif Los Angeles, Dept Chem & Biochem, 607 Charles E Young Dr South, Los Angeles, CA 90095 USA. [Decker, Caitlin G.; Paluck, Samantha J.; Shen, Lu; Loo, Joseph A.; Levine, Alex J.; Maynard, Heather D.] Univ Calif Los Angeles, Calif NanoSyst Inst, 607 Charles E Young Dr South, Los Angeles, CA 90095 USA. [Loo, Joseph A.] Univ Calif Los Angeles, David Geffen Sch Med, Dept Biol Chem, Los Angeles, CA 90095 USA. [Loo, Joseph A.] Univ Calif Los Angeles, UCLA DOE Inst Genom & Prote, Los Angeles, CA 90095 USA. [Levine, Alex J.] Univ Calif Los Angeles, Dept Phys & Astron, Los Angeles, CA 90095 USA. [Levine, Alex J.] Univ Calif Los Angeles, Dept Biomath, Los Angeles, CA 90095 USA. [Wang, Yu; Miller, Lloyd S.] Johns Hopkins Univ, Sch Med, Dept Dermatol, 1550 Orleans St, Baltimore, MD 21231 USA. RP Maynard, HD (reprint author), Univ Calif Los Angeles, Dept Chem & Biochem, 607 Charles E Young Dr South, Los Angeles, CA 90095 USA.; Maynard, HD (reprint author), Univ Calif Los Angeles, Calif NanoSyst Inst, 607 Charles E Young Dr South, Los Angeles, CA 90095 USA. EM maynard@chem.ucla.edu OI Miller, Lloyd/0000-0002-8332-2210 FU NIH NIBIB [R01EB013674]; NIH NIGMS [R01GM103479]; UCLA Cram Fellowship; NIH Chemistry Biology Interface Training Fellowship [T32 GM 008496]; UCLA Graduate Division; NIH NIAMS [R56AR065804]; [NSF-DMR-1309188] FX This work was funded by NIH NIBIB (R01EB013674) and NIH NIGMS (R01GM103479 to JAL). CD thanks the 2014 UCLA Cram Fellowship for additional funding. SJP thanks the NIH Chemistry Biology Interface Training Fellowship (T32 GM 008496) and UCLA Graduate Division for funding. The authors thank the Helmholtz Centre for Infection Research, Braunschweig, Germany for providing the pET29c(+)hFGF-2 plasmid the UCLA Molecular Instrumentation Center (MIC) for LC-MS/MS analysis, and Dr. Mark Arbing (UCLA Protein Expression Technology Center of the UCLA/DOE Institute for Genomics and Proteomics) for mutagenesis of the provided plasmid. CD thanks Andrew Pati Ah Young for his genuine interest in this work and for valuable scientific discussion. LSM acknowledges partial support from NIH NIAMS R56AR065804. AJL and LS acknowledge partial support from NSF-DMR-1309188. NR 80 TC 6 Z9 6 U1 11 U2 33 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0142-9612 EI 1878-5905 J9 BIOMATERIALS JI Biomaterials PD MAR PY 2016 VL 81 BP 157 EP 168 DI 10.1016/j.biomaterials.2015.12.003 PG 12 WC Engineering, Biomedical; Materials Science, Biomaterials SC Engineering; Materials Science GA DD7KQ UT WOS:000370103700014 PM 26731578 ER PT J AU Ankney, ME Shirey, SB Hart, GL Bacon, CR Johnson, CM AF Ankney, Meagan E. Shirey, Steven B. Hart, Garret L. Bacon, Charles R. Johnson, Clark M. TI Os and U-Th isotope signatures of arc magmatism near Mount Mazama, Crater Lake, Oregon SO EARTH AND PLANETARY SCIENCE LETTERS LA English DT Article DE Mount Mazama; Crater Lake; Cascade arc; crustal assimilation; Os isotopes; U-Th isotopes ID KERMADEC ISLAND-ARC; CONTINENTAL-CRUST; TRACE-ELEMENT; TIME SCALES; U-238-TH-230 DISEQUILIBRIA; FRACTIONAL CRYSTALLIZATION; ERUPTIVE HISTORY; VOLCANIC-CENTER; SILICIC MAGMAS; CALC-ALKALINE AB Interaction of mantle melts with the continental crust can have significant effects on the composition of the resulting melts as well as on the crust itself, and tracing this interaction is key to our understanding of arc magmatism. Lava flows and pyroclastic deposits erupted from similar to 50 to 7.7 ka at Mt. Mazama (Crater Lake, Oregon) were analyzed for their Re/Os and U-Th isotopic compositions. Mafic lavas from monogenetic vents around Mt. Mazama that erupted during the buildup to its climactic eruption have lower Os-187/Os-188 ratios (0.1394 to 0.1956) and high Th-230 excess ((Th-230/U-238)(0) of 1.180 to 1.302), whereas dacites and rhyodacites tend to have higher Os-187/Os-188 ratios (0.2292 to 0.2788) and significant U-238 excess ((Th-230/U-238)(0) of 0.975 to 0.989). The less radiogenic Os isotope compositions of the mafic lavas can be modeled by assimilation of young (similar to 2.5 to 7 Ma), mafic lower crust that was modified during regional extension, whereas the more radiogenic Os isotope compositions of the dacites and rhyodacites can be attributed to assimilation of older (similar to 10 to 16 Ma), mid to upper crust that acquired its composition during an earlier period of Cascade magmatism. Production of Th excesses in the lower crust requires very young garnet formation accompanying dehydration melting in the lower crust at less than a few 100 ka by heat from recent basaltic magma injection. The results from this study suggest that the combination of Os and Th isotopes may be used to provide insights into the timescales of evolution of the continental crust in arc settings, as well as the influence of the crust on erupted magmas, and suggest a link between the age and composition of the lower and upper crust to regional tectonic extension and/or earlier Cascade magmatism. (C) 2015 Elsevier B.V. All rights reserved. C1 [Ankney, Meagan E.; Johnson, Clark M.] Univ Wisconsin, Dept Geosci, 1215 W Dayton St, Madison, WI 53705 USA. [Shirey, Steven B.] Carnegie Inst Sci, Dept Terr Magnetism, 5241 Broad Branch Rd NW, Washington, DC 20015 USA. [Hart, Garret L.] Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA. [Bacon, Charles R.] US Geol Survey, Volcano Sci Ctr, 345 Middlefield Rd, Menlo Pk, CA 94025 USA. RP Ankney, ME (reprint author), Univ Akron, Dept Geosci, Akron, OH 44325 USA. EM mankney@uakron.edu FU NSF [1144937]; NSF Graduate Research Fellowship program [DGE-0718123] FX Osmium isotope data were collected at the Department of Terrestrial Magnetism at the Carnegie Institution of Washington. We would like to thank Mary Horan for her guidance on Os isotope laboratory procedures and Tim Mock for assistance with N-TIMS. We also acknowledge Brian Jicha, Nathan Andersen, and Erin Birsic for their assistance with separating minerals for Re-Os isotope analysis. U-Th isotope analyses were acquired at the Radiogenic Isotope Lab at the University of Wisconsin-Madison with the help of Brian Beard, Allison Wende, and Nathan Andersen. Curtis and Kathryn Bosket also deserve thanks for assistance with fieldwork to collect samples analyzed in this study. Comments on a draft manuscript by Mark Stelten and Earth and Planetary Science Letters reviews by two anonymous reviewers, as well as additional comments by Tamsin Mather, improved both the quality and clarity of this manuscript. Finally, we thank Crater Lake National Park for allowing us to collect samples for this study. Funding for this project was provided by NSF Grant No. 1144937, as well as the NSF Graduate Research Fellowship program under Grant No. DGE-0718123. NR 63 TC 1 Z9 1 U1 2 U2 16 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0012-821X EI 1385-013X J9 EARTH PLANET SC LETT JI Earth Planet. Sci. Lett. PD MAR 1 PY 2016 VL 437 BP 25 EP 34 DI 10.1016/j.epsl.2015.12.001 PG 10 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA DD7GG UT WOS:000370091100004 ER PT J AU Siler, DL Faulds, JE Mayhew, B McNamara, DD AF Siler, Drew L. Faulds, James E. Mayhew, Brett McNamara, David D. TI Analysis of the favorability for geothermal fluid flow in 3D: Astor Pass geothermal prospect, Great Basin, northwestern Nevada, USA SO GEOTHERMICS LA English DT Article DE Structure; Fault permeability; Basin and Range; Exploration; 3D modelling; Geothermal fluid flow; Geothermal potential ID FRACTURE PERMEABILITY; MANTLE FLUIDS; FAULT; SYSTEMS; ROCKS; STRESS; CRUST AB As geothermal exploration increasingly focuses on blind or hidden systems, precise geologic characterization of the sub-surface at potential development sites becomes essential. Geothermal circulation requires elevated heat, relatively high permeability, and ample fluid flow. Evidence for the collocation of these characteristics occur in areas where geothermal circulation is most likely to occur and where exploration activities should be focused. Employing a 3D geologic framework constructed through integration of many separate datasets, we demonstrate a methodology for analyzing the data types that can be used as proxies for these three key characteristics. This methodology is applied at the Astor Pass geothermal prospect in northwestern Nevada, western USA. Based on geologic structure modeled in 3D, several proxies for heat, fluids and permeability are compared in order to identify areas within the field with the highest favorability for geothermal fluid flow. Geological and conceptual models constructed through these methodologies can be used to develop exploration strategies and subsequently site wells. Such models can be iteratively adapted with newly acquired data, as prospects evolve into mature geothermal developments. If developed prior to expensive drilling programs, these techniques allow for more efficient use of limited drilling budgets, ultimately lowering the risks and costs of geothermal exploration and development. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Siler, Drew L.; Faulds, James E.; Mayhew, Brett] Univ Nevada, Nevada Bur Mines & Geol, Reno, NV 89557 USA. [McNamara, David D.] GNS, Dept Geothermal Sci, Hamilton, New Zealand. [Siler, Drew L.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Siler, DL (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. EM dlsiler@lbl.gov RI Siler, Drew/D-1508-2015; McNamara, David/J-6266-2016 OI Siler, Drew/0000-0001-7540-8244; McNamara, David/0000-0001-9789-2436 FU American Recovery and Reinvestment Act grants from the U.S. Department of Energy [EE0002748, EE0002842]; U.S. Department of the Interior through Division of Energy & Mineral Development FX We thank the Pyramid Lake Paiute Tribe for allowing us to conduct research on their lands. We thank Dynamic Graphics Inc., Alameda, CA for providing the Earthvision 3D software. The assistance and advice of Robert McFaul at Dynamic Graphics Inc. was invaluable in development of the 3D modeling and geothermal fluid flow favorability mapping workflow, as was the assistance of Alan Morris with 3D Stress. We thank Cecile Massoit for her help in construction of the stress model. We also thank D.M. Reeves, P.F. Dobson, I. Warren, and an anonymous reviewer for their insight and thoughtful review of this manuscript. This work was supported by American Recovery and Reinvestment Act grants from the U.S. Department of Energy (award EE0002748) to James Faulds and (award EE0002842) to the Pyramid Lake Paiute Tribe. The U.S. Department of the Interior through the Assistant Secretary of Indian Affairs, Division of Energy & Mineral Development, funded the borehole geophysics of the Astor Pass wells. NR 76 TC 1 Z9 1 U1 2 U2 13 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0375-6505 EI 1879-3576 J9 GEOTHERMICS JI Geothermics PD MAR PY 2016 VL 60 BP 1 EP 12 DI 10.1016/j.geothermics.2015.11.002 PG 12 WC Energy & Fuels; Geosciences, Multidisciplinary SC Energy & Fuels; Geology GA DD7JI UT WOS:000370099900001 ER PT J AU Park, JW Rutqvist, J Ryu, D Park, ES Synn, JH AF Park, Jung-Wook Rutqvist, Jonny Ryu, Dongwoo Park, Eui-Seob Synn, Joong-Ho TI Coupled thermal-hydrological-mechanical behavior of rock mass surrounding a high-temperature thermal energy storage cavern at shallow depth SO INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES LA English DT Article DE Thermal-hydrological-mechanical coupled analysis; Thermal energy storage; Rock cavern; TOUGH-FLAC simulator ID HYDRAULIC CONDUCTIVITY; HEAT-TRANSFER; POROUS-MEDIA; FLUID-FLOW AB We numerically model the thermal-hydrological-mechanical (THM) processes within the rock mass surrounding a cavern used for thermal energy storage (TES). We consider a cylindrical rock cavern with a height of 50 m and a radius of 10 m storing thermal energy of 350 degrees C as a conceptual TES model, and simulate its operation for thirty years. At first, the insulator performance are not considered for the purpose of investigating the possible coupled THM behavior of the surrounding rock mass; then, the effects of an insulator are examined for different insulator thicknesses. The key concerns are hydro thermal multiphase flow and heat transport in the rock mass around the thermal storage cavern, the effect of evaporation of rock mass, thermal impact on near the ground surface and the mechanical behavior of the surrounding rock mass. It is shown that the rock temperature around the cavern rapidly increases in the early stage and, consequently, evaporation of groundwater occurs, raising the fluid pressure. However, evaporation and multiphase flow does not have a significant effect on the heat transfer and mechanical behavior in spite of the high-temperature (350 degrees C) heat source. The simulations showed that large-scale heat flow around a cavern is expected to be conduction-dominated for a reasonable value of rock mass permeability. Thermal expansion as a result of the heating of the rock mass from the storage cavern leads to a ground surface uplift on the order of a few centimeters, and to the development of tensile stress above the storage cavern, increasing the potentials for shear and tensile failures after a few years of the operation. Finally, the analysis shows that high tangential stress in proximity of the storage cavern can some shear failure and local damage, although large rock wall failure could likely be controlled with appropriate insulators and reinforcement. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Park, Jung-Wook; Ryu, Dongwoo; Park, Eui-Seob; Synn, Joong-Ho] Korea Inst Geosci & Mineral Resources KIGAM, Geol Environm Div, Gwahang No 124, Daejeon 305350, South Korea. [Rutqvist, Jonny] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Park, JW (reprint author), Korea Inst Geosci & Mineral Resources KIGAM, Geol Environm Div, Gwahang No 124, Daejeon 305350, South Korea. EM jwpark@kigam.re.kr RI Rutqvist, Jonny/F-4957-2015; OI Rutqvist, Jonny/0000-0002-7949-9785; Ryu, Dongwoo/0000-0002-4556-9669; Park, Jung-Wook/0000-0003-4059-6606 FU Basic Research Project of the Korea Institute of Korea Institute of Geoscience and Mineral Resources (KIGAM) - Ministry of Science, ICT and Future Planning, Korea [GP2016-014]; KIGAM; U.S. Department of Energy [DE-ACO2-05CH11231] FX This research was supported by the Basic Research Project of the Korea Institute of Korea Institute of Geoscience and Mineral Resources (KIGAM, GP2016-014) and funded by the Ministry of Science, ICT and Future Planning, Korea, whereas funding from KIGAM for Jonny Rutqvist and the Lawrence Berkeley National Laboratory was provided through the U.S. Department of Energy Contract no. DE-ACO2-05CH11231. We appreciate the anonymous reviewers for their valuable comments and suggestions for improving this manuscript. NR 33 TC 0 Z9 0 U1 8 U2 23 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1365-1609 EI 1873-4545 J9 INT J ROCK MECH MIN JI Int. J. Rock Mech. Min. Sci. PD MAR PY 2016 VL 83 BP 149 EP 161 DI 10.1016/j.ijrmms.2016.01.007 PG 13 WC Engineering, Geological; Mining & Mineral Processing SC Engineering; Mining & Mineral Processing GA DD0KU UT WOS:000369609700015 ER PT J AU Wen, ZW Yang, C Liu, X Zhang, Y AF Wen, Zaiwen Yang, Chao Liu, Xin Zhang, Yin TI Trace-Penalty Minimization for Large-Scale Eigenspace Computation SO JOURNAL OF SCIENTIFIC COMPUTING LA English DT Article DE Eigenvalue computation; Exact quadratic penalty approach; Gradient methods ID NONMONOTONE LINE SEARCH; ELECTRONIC-STRUCTURE CALCULATIONS; EIGENVALUE PROBLEMS; ALGORITHM; EIGENPROBLEMS; CHEBYSHEV AB In a block algorithm for computing relatively high-dimensional eigenspaces of large sparse symmetric matrices, the Rayleigh-Ritz (RR) procedure often constitutes a major bottleneck. Although dense eigenvalue calculations for subproblems in RR steps can be parallelized to a certain level, their parallel scalability, which is limited by some inherent sequential steps, is lower than dense matrix-matrix multiplications. The primary motivation of this paper is to develop a methodology that reduces the use of the RR procedure in exchange for matrix-matrix multiplications. We propose an unconstrained trace-penalty minimization model and establish its equivalence to the eigenvalue problem. With a suitably chosen penalty parameter, this model possesses far fewer undesirable full-rank stationary points than the classic trace minimization model. More importantly, it enables us to deploy algorithms that makes heavy use of dense matrix-matrix multiplications. Although the proposed algorithm does not necessarily reduce the total number of arithmetic operations, it leverages highly optimized operations on modern high performance computers to achieve parallel scalability. Numerical results based on a preliminary implementation, parallelized using OpenMP, show that our approach is promising. C1 [Wen, Zaiwen] Peking Univ, Beijing Int Ctr Math Res, Beijing, Peoples R China. [Yang, Chao] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. [Liu, Xin] Chinese Acad Sci, Acad Math & Syst Sci, State Key Lab Sci & Engn Comp, Beijing, Peoples R China. [Zhang, Yin] Rice Univ, Dept Computat & Appl Math, Houston, TX USA. RP Wen, ZW (reprint author), Peking Univ, Beijing Int Ctr Math Res, Beijing, Peoples R China. EM wenzw@math.pku.edu.cn; cyang@lbl.gov; liuxin@lsec.cc.ac.cn; yzhang@rice.edu FU Office of Advanced Scientific Computing Research of the U.S. Department of Energy [DE-AC02-05CH11232] FX The computational results were obtained at the National Energy Research Scientific Computing Center (NERSC), which is supported by the Director, Office of Advanced Scientific Computing Research of the U.S. Department of Energy under contract number DE-AC02-05CH11232. Z. Wen would like to thank Prof. Michael Ulbrich for hosting his visit at Technische Universitat Munchen. X. Liu would like to thank Prof. Yuhong Dai for discussing nonlinear programming techniques for eigenvalue computation. C. Yang would like to thank Dr. Eugene Vencharynski for helping test EigPen, especially the preconditioned version. The authors are grateful to Prof. Chi-Wang Shu, the associate editor and the anonymous referees for their detailed and valuable comments and suggestions. NR 22 TC 2 Z9 2 U1 2 U2 4 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0885-7474 EI 1573-7691 J9 J SCI COMPUT JI J. Sci. Comput. PD MAR PY 2016 VL 66 IS 3 BP 1175 EP 1203 DI 10.1007/s10915-015-0061-0 PG 29 WC Mathematics, Applied SC Mathematics GA DD4RY UT WOS:000369911500013 ER PT J AU Gambardella, AA Patterson, CMS Webb, SM Walton, MS AF Gambardella, Alessa A. Patterson, Catherine M. Schmidt Webb, Samuel M. Walton, Marc S. TI Sulfur K-edge XANES of lazurite: Toward determining the provenance of lapis lazuli SO MICROCHEMICAL JOURNAL LA English DT Article DE Lapis lazuli; Lazurite; Ultramarine; XANES; Sulfur; Provenance ID BLUE ULTRAMARINE PIGMENTS; RADICAL-ANIONS; SODALITE CAGES; SILICATE MELTS; SPECTROSCOPY; RESONANCE; STATE; POLYSULFIDES; SPECIATION; MINERALS AB Lazurite, the blue mineral found in lapis lazuli, may be a marker for the identification of provenance. Sulfur K-edge X-ray absorption near edge structure spectroscopy (XANES) of lazurite from lapis lazuli of various locations, such as Afghanistan, Russia, Chile, the USA, Iran, Tajikistan, and Myanmar, is described. The XANES spectra reveal that several different sulfur chemistries exist within lazurite, attributed to contributions from multiple sulfur species. A peak at 2482.5 eV is attributed to sulfate; an envelope of peaks between 2470 and 2475 eV is attributed to polysulfide radicals, polysulfide dianions, neutral sulfur, and/or thiosulfate; and a peak at 2469.1 eV is attributed to the trisulfur and/or disulfur radical(s). Also, a peak of unknown origin arises at 2466.3 eV in several spectra. The spectral profile for the envelope of peaks (2470 to 2475 eV) varies between samples and in some instances, within a sample. Most notably, the studied samples from Chile display two distinct peaks near 2471.7 and 2473.5 eV with a local minimum at 2472.5 eV, unlike the most commonly observed pattern-that typically observed for samples from Afghanistan-with a single maximum intensity near 2472.5 eV. Other more subtle variations in this energy range also correlate with provenance at varying degrees. (C) 2015 Elsevier B.V. All rights reserved. C1 [Gambardella, Alessa A.; Patterson, Catherine M. Schmidt] Getty Conservat Inst, Los Angeles, CA USA. [Webb, Samuel M.] SIAC Natl Accelerator Lab, SSRL, Menlo Pk, CA USA. [Walton, Marc S.] Northwestern Univ, Ctr Sci Studies Arts, Evanston, IL USA. RP Patterson, CMS (reprint author), Getty Conservat Inst, Los Angeles, CA USA.; Walton, MS (reprint author), Northwestern Univ, Ctr Sci Studies Arts, Evanston, IL USA. EM cpatterson@getty.edu; marc.walton@northwestern.edu RI Webb, Samuel/D-4778-2009 OI Webb, Samuel/0000-0003-1188-0464 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-76SF00515]; DOE Office of Biological and Environmental Research; National Institutes of Health, National Institute of General Medical Sciences [P41GM103393]; Getty Conservation Institute (GCI); Northwestern University/Art Institute of Chicago Center for Scientific Studies in the Arts (NU-ACCESS); Andrew W. Mellon Foundation FX Use of the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-76SF00515. The SSRL Structural Molecular Biology Program is supported by the DOE Office of Biological and Environmental Research, and by the National Institutes of Health, National Institute of General Medical Sciences (including P41GM103393). The contents of this publication are solely the responsibility of the authors and do not necessarily represent the official views of the NIGMS or NIH. Neither Stanford University, DOE, the U.S. Government, nor any person acting on their behalf: (a) make any warranty or representation, express or implied, with respect to the information contained in this document; or (b) assume any liabilities with respect to the use of, or damages resulting from the use of any information contained in the document.; This project was supported by the Getty Conservation Institute (GCI) and by the Northwestern University/Art Institute of Chicago Center for Scientific Studies in the Arts (NU-ACCESS). NU-ACCESS is funded through a generous grant from the Andrew W. Mellon Foundation. Supplemental support is provided by the Materials Research Center, the Office of the Vice President for Research, the McCormick School of Engineering and Applied Science, and the Department of Materials Science and Engineering at Northwestern University. NR 49 TC 6 Z9 6 U1 6 U2 20 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0026-265X EI 1095-9149 J9 MICROCHEM J JI Microchem J. PD MAR PY 2016 VL 125 BP 299 EP 307 DI 10.1016/j.microc.2015.11.030 PG 9 WC Chemistry, Analytical SC Chemistry GA DC4QR UT WOS:000369205900038 ER PT J AU Liang, C Jesus, ED Duncan, DS Quensen, JF Jackson, RD Balser, TC Tiedje, JM AF Liang, Chao Jesus, Ederson da C. Duncan, David S. Quensen, John F. Jackson, Randall D. Balser, Teri C. Tiedje, James M. TI Switchgrass rhizospheres stimulate microbial biomass but deplete microbial necromass in agricultural soils of the upper Midwest, USA SO SOIL BIOLOGY & BIOCHEMISTRY LA English DT Article DE Pyrosequencing; nifH; Lipid; Amino sugar; Plant-microbe interaction; Rhizosphere; Switchgrass ID BIOFUEL CROPPING SYSTEMS; COMMUNITY STRUCTURE; TALLGRASS PRAIRIE; GRASSLAND SOILS; ORGANIC-MATTER; SOUTHERN WISCONSIN; ECOSYSTEM SERVICES; MURAMIC ACID; PLANT; DIVERSITY AB Rhizosphere microbial communities play an essential role in determining plant productivity, particularly in agriculturally marginal environments. Perennial plants like switchgrass (Panicum virgatum) are thought to particularly influence microbial community composition and function within their rhizosphere. We compared microbial communities in switchgrass rhizospheres and their associated bulk soils in two regions of the U.S. upper Midwest (Michigan and Wisconsin) with contrasting soil types, and at two site types with differing switchgrass establishment ages and management intensities. We characterized microbial communities with a range of culture-independent methods, including amplicon sequencing of 16S/18S rRNA and nifH genes, and membrane lipid profiling. In addition, we quantified abundances of soil amino sugars, a time-integrative indicator of microbial necromass. We found that amino sugar contents and microbial lipid profiles differed between rhizosphere and bulk soils, while DNA-based assays did not provide this discriminatory power. Differences between rhizosphere and bulk soils were not significantly affected by region or site type. Rhizosphere soils had higher microbial lipid abundances, particularly those associated with arbuscular mycorrhizal fungi and Gram-negative bacteria, while amino sugar abundances decreased in the rhizosphere. Our findings suggest switchgrass rhizospheres systematically stimulate microbial growth and microbial residue turnover. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Liang, Chao] Chinese Acad Sci, Inst Appl Ecol, State Key Lab Forest & Soil Ecol, Shenyang 110164, Peoples R China. [Liang, Chao; Jesus, Ederson da C.; Duncan, David S.; Jackson, Randall D.; Balser, Teri C.; Tiedje, James M.] Univ Wisconsin, DOE Great Lakes Bioenergy Res Ctr, Madison, WI 53706 USA. [Jesus, Ederson da C.; Quensen, John F.; Tiedje, James M.] Michigan State Univ, Ctr Microbial Ecol, E Lansing, MI 48824 USA. [Duncan, David S.; Jackson, Randall D.] Univ Wisconsin, Dept Agron, Madison, WI 53706 USA. RP Liang, C (reprint author), Chinese Acad Sci, Inst Appl Ecol, State Key Lab Forest & Soil Ecol, Shenyang 110164, Peoples R China. EM cliang823@gmail.com FU US DOE-Great Lakes Bioenergy Research Center (DOE BER Office of Science) [DE-FC02-07ER64494]; National Natural Science Foundation of China [41471218] FX We thank Drs. Timothy Meehan and Hannah Gaines for assistance with field sampling, and Dr. Harry Read for analyzing lipid biomarkers. This work was supported by the US DOE-Great Lakes Bioenergy Research Center (DOE BER Office of Science DE-FC02-07ER64494) and the National Natural Science Foundation of China (No. 41471218). NR 60 TC 0 Z9 0 U1 17 U2 76 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 2016 VL 94 BP 173 EP 180 DI 10.1016/j.soilbio.2015.11.020 PG 8 WC Soil Science SC Agriculture GA DD7HK UT WOS:000370094100018 ER PT J AU Ophus, C Ciston, J Nelson, CT AF Ophus, Colin Ciston, Jim Nelson, Chris T. TI Correcting nonlinear drift distortion of scanning probe and scanning transmission electron microscopies from image pairs with orthogonal scan directions SO ULTRAMICROSCOPY LA English DT Article DE Scanning probe microscopy; Scanning transmission electron microscopy; Drift correction; Image processing; Atomic resolution ID RADIATION-DAMAGE; DENSITY-FUNCTION; TEM AB Unwanted motion of the probe with respect to the sample is a ubiquitous problem in scanning probe and scanning transmission electron microscopies, causing both linear and nonlinear artifacts in experimental images. We have designed a procedure to correct these artifacts by using orthogonal scan pairs to align each measurement line-by-line along the slow scan direction, by fitting contrast variation along the lines. We demonstrate the accuracy of our algorithm on both synthetic and experimental data and provide an implementation of our method. (C) 2015 Elsevier B.V. All rights reserved. C1 Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Ophus, Colin; Ciston, Jim] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Natl Ctr Electron Microscopy, Mol Foundry, Berkeley, CA 94720 USA. [Nelson, Chris T.] Univ Calif Berkeley, Mat Sci & Engn, Berkeley, CA 94720 USA. RP Ophus, C (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Natl Ctr Electron Microscopy, Mol Foundry, Berkeley, CA 94720 USA. FU Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX We thank Wolfgang Theis, Peter Ercius, Mary Scott and Matt Bowers for helpful discussions. Work at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract no. DE-AC02-05CH11231. NR 18 TC 8 Z9 8 U1 8 U2 19 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0304-3991 EI 1879-2723 J9 ULTRAMICROSCOPY JI Ultramicroscopy PD MAR PY 2016 VL 162 BP 1 EP 9 DI 10.1016/j.ultramic.2015.12.002 PG 9 WC Microscopy SC Microscopy GA DD0NC UT WOS:000369615700002 PM 26716724 ER PT J AU Johnston-Peck, AC Winterstein, JP Roberts, AD DuChene, JS Qian, K Sweeny, BC Wei, WD Sharma, R Stach, EA Herzing, AA AF Johnston-Peck, Aaron C. Winterstein, Jonathan P. Roberts, Alab D. DuChene, Joseph S. Qian, Kun Sweeny, Brendan C. Wei, Wei David Sharma, Renu Stach, Eric A. Herzing, Andrew A. TI Oxidation-state sensitive imaging of cerium dioxide by atomic-resolution low-angle annular dark field scanning transmission electron microscopy SO ULTRAMICROSCOPY LA English DT Article DE Scanning transmission electron microscopy; Point defects; Cerium dioxide ID ENERGY-LOSS SPECTROSCOPY; SURFACE; CEO2; STEM; NANOPARTICLES; TEMPERATURE; SCATTERING; CONTRAST; SRTIO3; IMAGES AB Low-angle annular dark field (LAADF) scanning transmission electron microscopy (STEM) imaging is presented as a method that is sensitive to the oxidation state of cerium ions in CeO2 nanoparticles. This relationship was validated through electron energy loss spectroscopy (EELS), in situ measurements, as well as multislice image simulations. Static displacements caused by the increased ionic radius of Ce3+ influence the electron channeling process and increase electron scattering to low angles while reducing scatter to high angles. This process manifests itself by reducing the high-angle annular dark field (HAADF) signal intensity while increasing the LAADF signal intensity in close proximity to Ce3+ ions. This technique can supplement STEM-EELS and in so doing, relax the experimental challenges associated with acquiring oxidation state information at high spatial resolutions. Published by Elsevier B.V. C1 [Johnston-Peck, Aaron C.; Herzing, Andrew A.] NIST, Mat Measurement Lab, Gaithersburg, MD 20899 USA. [Winterstein, Jonathan P.; Sharma, Renu] NIST, Ctr Nanoscale Sci & Technol, Gaithersburg, MD 20899 USA. [Roberts, Alab D.; DuChene, Joseph S.; Qian, Kun; Sweeny, Brendan C.; Wei, Wei David] Univ Florida, Dept Chem, Gainesville, FL 32611 USA. [Roberts, Alab D.; DuChene, Joseph S.; Qian, Kun; Sweeny, Brendan C.; Wei, Wei David] Univ Florida, Ctr Nanostruct Elect Mat, Gainesville, FL 32611 USA. [Stach, Eric A.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11793 USA. RP Johnston-Peck, AC (reprint author), NIST, Mat Measurement Lab, Gaithersburg, MD 20899 USA. EM aaron.johnston-peck@nist.gov RI Stach, Eric/D-8545-2011 OI Stach, Eric/0000-0002-3366-2153 FU NSF [DMR-1352328-CAREER, CHE-1308644]; CCI Center for Nanostructured Electronic Materials [CHE-1038015]; U.S. Department of Energy (DOE), Office of Basic Energy Sciences [DE-SC0012704] FX A portion of this research was performed while A.C.J.-P. held a National Research Council Research Associateship Award at the National Institute of Standards and Technology. W.D.W., A.D.R., J. S.D., K.Q., and B.C.S. thank the NSF for support under Grant DMR-1352328-CAREER, CHE-1308644, and the CCI Center for Nanostructured Electronic Materials (CHE-1038015). A.D.R. specifically acknowledges the University of Florida Howard Hughes Medical Institute Intramural Award. A portion of the work was carried out at the Center for Functional Nanomaterials at Brookhaven National Laboratory (Upton, NY) through User Proposal BNL-CFN-31913 and BNL-CFN-33789, supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, under Contract DE-SC0012704. NR 54 TC 1 Z9 1 U1 8 U2 34 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0304-3991 EI 1879-2723 J9 ULTRAMICROSCOPY JI Ultramicroscopy PD MAR PY 2016 VL 162 BP 52 EP 60 DI 10.1016/j.ultramic.2015.12.004 PG 9 WC Microscopy SC Microscopy GA DD0NC UT WOS:000369615700008 PM 26744830 ER PT J AU Slater, TJA Janssen, A Camargo, PHC Burke, MG Zaluzec, NJ Haigh, SJ AF Slater, Thomas J. A. Janssen, Arne Camargo, Pedro H. C. Burke, M. Grace Zaluzec, Nestor J. Haigh, Sarah J. TI STEM-EDX tomography of bimetallic nanoparticles: A methodological investigation SO ULTRAMICROSCOPY LA English DT Article DE Energy dispersive X-ray spectroscopy; Electron tomography; Bimetallic nanoparticles ID SILICON DRIFT DETECTOR; ELECTRON TOMOGRAPHY; FIELD; DISTRIBUTIONS; SYSTEM AB This paper presents an investigation of the limitations and optimisation of energy dispersive X-ray (EDX) tomography within the scanning transmission electron microscope, focussing on application of the technique to characterising the 3D elemental distribution of bimetallic AgAu nanoparticles. The detector collection efficiency when using a standard tomography holder is characterised using a tomographic data set from a single nanoparticle and compared to a standard low background double tilt holder. Optical depth profiling is used to investigate the angles and origin of detector shadowing as a function of specimen field of view. A novel time-varied acquisition scheme is described to compensate for variations in the intensity of spectrum images at each sample tilt. Finally, the ability of EDX spectrum images to satisfy the projection requirement for nanoparticle samples is discussed, with consideration of the effect of absorption and shadowing variations. (C) 2015 The Authors. Published by Elsevier B.V. C1 [Slater, Thomas J. A.; Janssen, Arne; Burke, M. Grace; Zaluzec, Nestor J.; Haigh, Sarah J.] Univ Manchester, Sch Mat, Manchester M13 9PL, Lancs, England. [Zaluzec, Nestor J.] Argonne Natl Lab, Nanosci & Technol Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Camargo, Pedro H. C.] Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Sao Paulo, Brazil. RP Haigh, SJ (reprint author), Univ Manchester, Sch Mat, Manchester M13 9PL, Lancs, England. EM sarah.haigh@manchester.ac.uk RI Institute of Chemistry - USP, Dept. of Chemistry/B-8988-2012; Camargo, Pedro/D-9547-2011; Slater, Thomas/B-8482-2013; OI Camargo, Pedro/0000-0002-7815-7919; Slater, Thomas/0000-0003-0372-1551 FU Engineering and Physical Sciences Research Council (EPSRC) UK [EP/G035954/1, EP/J021172/1]; Defence Threat Reduction Agency Grant [HDTRA1-12-1-0013]; North West Nanoscience Doctoral Training Centre (NOWNano DTC); Electron Microscopy Center at the Center for Nanoscale Materials of Argonne National Laboratory, a U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility [DE-AC02-06CH11357]; HM Government (UK) FX S.J.H. and TJ.A.S. acknowledge funding from multiple research grants including the Engineering and Physical Sciences Research Council (EPSRC) UK Grants EP/G035954/1 and EP/J021172/1 and Defence Threat Reduction Agency Grant HDTRA1-12-1-0013. T.J.A.S. would like to thank the North West Nanoscience Doctoral Training Centre (NOWNano DTC) for supporting his work. N.J.Z. also acknowledges support from the Electron Microscopy Center at the Center for Nanoscale Materials of Argonne National Laboratory, a U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility under Contract no. DE-AC02-06CH11357, as well as, a visiting appointment in the School of Materials at the University of Manchester. The authors wish to acknowledge the support from HM Government (UK) for the provision of the funds for the FEI Titan G2 80-200 S/TEM associated with research capability of the Nuclear Advanced Manufacturing Research Centre. NR 34 TC 7 Z9 7 U1 4 U2 27 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0304-3991 EI 1879-2723 J9 ULTRAMICROSCOPY JI Ultramicroscopy PD MAR PY 2016 VL 162 BP 61 EP 73 DI 10.1016/j.ultramic.2015.10.007 PG 13 WC Microscopy SC Microscopy GA DD0NC UT WOS:000369615700009 PM 26780684 ER PT J AU Boyle, TJ Neville, ML Sears, JM Cramer, R AF Boyle, Timothy J. Neville, Michael L. Sears, Jeremiah M. Cramer, Roger TI Alkali Metal Yttrium neo-Pentoxide Double Alkoxide Precursors to Alkali Metal Yttrium Oxide Nanomaterials SO CHEMISTRYSELECT LA English DT Article DE alkoxides; yttrium; alkali metal; neo-pentoxideu; nanomaterials ID STRUCTURAL DIVERSITY; ARYLOXIDE COMPOUNDS; POWDER DIFFRACTION; COMPLEXES; LANTHANIDE; SODIUM; SERIES; DERIVATIVES; SYSTEM; NANOPARTICLES AB A series of alkali metal yttrium neo-pentoxide ([AY(ONep)(4)]) compounds were developed as precursors to alkali yttrium oxide (AYO(2)) nanomaterials. The reaction of yttrium amide ([Y(NR2)(3)] where R= Si(CH3)(3)) with four equivalents of H-ONep followed by addition of [A(NR2)] (A= Li, Na, K) or A(o) (A(o) = Rb, Cs) led to the formation of a complex series of A(n)Y(ONep)(3+ n) species, crystallographically identified as [Y2Li3(mu(3)-ONep)(mu(3)-HONep)( mu-ONep)(5)(ONep)(3)(HONep)(2)] (1), [YNa2(mu(3)-ONep)(4)(ONep)](2) (2), {[Y2K3(mu(3)-ONep)(3)(mu-ONep)(4)(ONep)(2)(eta(xi)-tol)(2)][Y4K2(mu(4)-O)(mu(3)-ONep)(8) (ONep)(4)]center dot eta(x)-tol]} (3), [Y4K2(mu(4)-O)(mu(3)-ONep)(8)(ONep)(4)] (3a), [Y2Rb3(mu(4)-ONep)(3)(mu-ONep)(6)] (4), and [Y2Cs4(mu(6)-O)(mu(3)-ONep)(6)(mu(3)-HONep) (2)(ONep)(2)(eta(x)-tol)(4)]center dot tol (5). Compounds 1-5 were investigated as single source precursors to AYO(x) nanomaterials following solvothermal routes (pyridine, 185 C-o for 24 h). The final products after thermal processing were found by powder X-ray diffraction experiments to be Y2O3 with variable sized particles based on transmission electron diffraction. Energy dispersive Xray spectroscopy studies indicated that the heavier alkali metal species were present in the isolated nanomaterials. C1 [Boyle, Timothy J.; Neville, Michael L.; Sears, Jeremiah M.] Univ Blvd, Sandia Natl Labs, Adv Mat Lab, Albuquerque, NM 87106 USA. [Cramer, Roger] Univ Hawaii, Dept Chem, 2545 McCarthy Mall, Honolulu, HI 96822 USA. RP Boyle, TJ (reprint author), Univ Blvd, Sandia Natl Labs, Adv Mat Lab, Albuquerque, NM 87106 USA. EM tjboyle@Sandia.gov FU Bruker X-ray diffractometer purchased via the National Science Foundation CRIF: MU [CHE0443580]; Laboratory Directed Research and Development (LDRD) program at Sandia National Laboratories; U.S. Department of Energy [DE-AC04-94AL85000] FX The authors Prof. R. A. Kemp of the University of New Mexico for the grateful use of the Bruker X-ray diffractometer purchased via the National Science Foundation CRIF: MU (CHE0443580), the Laboratory Directed Research and Development (LDRD) program at Sandia National Laboratories, and the U.S. Department of Energy under Contract DE-AC04-94AL85000 for support of this work. Sandia is a multiprogramming laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy. NR 40 TC 0 Z9 0 U1 0 U2 0 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 2365-6549 J9 CHEMISTRYSELECT JI ChemistrySelect PD MAR PY 2016 VL 1 IS 3 BP 473 EP 481 DI 10.1002/slct.201600138 PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA EM6AM UT WOS:000395395200023 ER PT J AU Ochoa-Lugo, MI Munoz, MD Perez-Ramirez, G Beaty, KG Lopez-Armenta, M Cervini-Silva, J Moreno-Galeana, M Meza, AM Ramos, E Crawford, MH Romano-Pacheco, A AF Isabel Ochoa-Lugo, Mirna de Lourdes Munoz, Maria Perez-Ramirez, Gerardo Beaty, Kristine G. Lopez-Armenta, Mauro Cervini-Silva, Javiera Moreno-Galeana, Miguel Martinez Meza, Adrian Ramos, Eduardo Crawford, Michael H. Romano-Pacheco, Arturo TI Genetic Affiliation of Pre-Hispanic and Contemporary Mayas through Maternal Linage SO HUMAN BIOLOGY LA English DT Article DE PRE-HISPANIC POPULATIONS; ANCIENT DNA; MITOCHONDRIAL DNA; INDIGENOUS PEOPLE; MESOAMERICA; AMERICA; MIGRATION ID MITOCHONDRIAL-DNA DIVERSITY; DEL-FUEGO-PATAGONIA; BALSAS RIVER VALLEY; HUMAN-EVOLUTION; MTDNA VARIATION; AMERICAN SOUTHWEST; ANCIENT DNA; ABORIGINAL POPULATIONS; INDIGENOUS POPULATIONS; AMERINDIAN POPULATIONS AB Maya civilization developed in Mesoamerica and encompassed the Yucatan Peninsula, Guatemala, Belize, part of the Mexican states of Tabasco and Chiapas, and the western parts of Honduras and El Salvador. This civilization persisted approximately 3,000 years and was one of the most advanced of its time, possessing the only known full writing system at the time, as well as art, sophisticated architecture, and mathematical and astronomical systems. This civilization reached the apex of its power and influence during the Preclassic period, from 2000 BCE to 250 CE. Genetic variation in the pre-Hispanic Mayas from archaeological sites in the Mexican states of Yucatan, Chiapas, Quintana Roo, and Tabasco and their relationship with the contemporary communities in these regions have not been previously studied. Consequently, the principal aim of this study was to determine mitochondrial DNA (mtDNA) variation in the pre-Hispanic Maya population and to assess the relationship of these individuals with contemporary Mesoamerican Maya and populations from Asia, Beringia, and North, Central, and South America. Our results revealed interactions and gene flow between populations in the different archaeological sites assessed in this study. The mtDNA haplogroup frequency in the pre-Hispanic Maya population (60.53%, 34.21%, and 5.26% for haplogroups A, C, and D, respectively) was similar to that of most Mexican and Guatemalan Maya populations, with haplogroup A exhibiting the highest frequency. Haplogroup B most likely arrived independently and mixed with populations carrying haplogroups A and C based on its absence in the pre-Hispanic Mexican Maya populations and low frequencies in most Mexican and Guatemalan Maya populations, although this also may be due to drift. Maya and Ciboneys sharing haplotype H10 belonged to haplogroup C1 and haplotype H4 of haplogroup D, suggesting shared regional haplotypes. This may indicate a shared genetic ancestry, suggesting more regional interaction between populations in the circum-Caribbean region than previously demonstrated. Haplotype sharing between the pre-Hispanic Maya and the indigenous populations from Asia, the Aleutian Islands, and North, Central, and South America provides evidence for gene flow from the ancestral Amerindian population of the pre-Hispanic Maya to Central and South America. C1 [Isabel Ochoa-Lugo, Mirna; de Lourdes Munoz, Maria; Perez-Ramirez, Gerardo] Inst Politecn Nacl, Ctr Invest & Estud Avanzados, Dept Genet & Mol Biol, Av Inst Politcn Nacl 2508, Mexico City 07360, DF, Mexico. [de Lourdes Munoz, Maria; Beaty, Kristine G.; Crawford, Michael H.] Univ Kansas, Lab Biol Anthropol, Lawrence, KS USA. [Lopez-Armenta, Mauro] Inst Ciencias Forenses Tribunal Super Justicia Di, Lab Genet, Mexico City, DF, Mexico. [Cervini-Silva, Javiera] Lawrence Berkeley Natl Lab, Earth Sci Div, Lawrence, KS USA. [Cervini-Silva, Javiera] Univ Autonoma Metropolitana, Unidad Cuajimalpa, Mexico City, DF, Mexico. [Martinez Meza, Adrian; Ramos, Eduardo; Romano-Pacheco, Arturo] Inst Nacl Antropol & Historia, Dept Phys Anthropol, Mexico City, DF, Mexico. [Romano-Pacheco, Arturo] Univ Claustro Sor Juana, Mexico City, DF, Mexico. RP Munoz, MD (reprint author), Inst Politecn Nacl, Ctr Invest & Estud Avanzados, Dept Genet & Mol Biol, Av Inst Politcn Nacl 2508, Mexico City 07360, DF, Mexico. EM lmunoz@cinvestav.mx FU CONACYT-PNPC; CONACYT; Office of the President of Universidad Autonoma Metropolitana FX We are grateful to anonymous reviewers for their constructive comments, which greatly improved the manuscript. The project was supported by a grant from CONACYT-PNPC-2013-2014, CONACYT (sabbatical year), and the Office of the President of Universidad Autonoma Metropolitana. NR 130 TC 0 Z9 0 U1 0 U2 0 PU WAYNE STATE UNIV PRESS PI DETROIT PA 4809 WOODWARD AVE, DETROIT, MI 48201-1309 USA SN 0018-7143 EI 1534-6617 J9 HUM BIOL JI Hum. Biol. PD SPR PY 2016 VL 88 IS 2 BP 136 EP 167 PG 32 WC Anthropology; Biology; Genetics & Heredity SC Anthropology; Life Sciences & Biomedicine - Other Topics; Genetics & Heredity GA EM2CR UT WOS:000395124500005 PM 28162001 ER PT J AU Rozelle, PL Khadilkar, AB Pulati, N Soundarrajan, N Klima, MS Mosser, MM Miller, CE Pisupati, SV AF Rozelle, Peter L. Khadilkar, Aditi B. Pulati, Nuerxida Soundarrajan, Nari Klima, Mark S. Mosser, Morgan M. Miller, Charles E. Pisupati, Sarma V. TI A Study on Removal of Rare Earth Elements from U.S. Coal Byproducts by Ion Exchange SO METALLURGICAL AND MATERIALS TRANSACTIONS E-MATERIALS FOR ENERGY SYSTEMS LA English DT Article ID EAST-CENTRAL TEXAS; SIZE FRACTIONS; BED; MINERALS; ORIGIN; CLAY; GEOCHEMISTRY; PENNSYLVANIA; PALEOCENE; LIQUIDS AB Rare earth elements are known to occur in low concentrations in U.S. coals and coal byproducts. These low concentrations may make rare earth element recovery from these materials unattractive, using only physical separation techniques. However, given the significant production of rare earths through ion exchange extraction in China, two U.S. coal byproducts were examined for ion extraction, using ammonium sulfate, an ionic liquid, and a deep eutectic solvent as lixiviants. Extraction of rare earth elements in each case produced high recoveries of rare earth elements to the solution. This suggests that in at least the cases of the materials examined, U.S. coal byproducts may be technically suitable as REE ores. More work is required to establish economic suitability. (C) ASM International (ASM) and The Minerals, Metals & Materials Society (TMS) 2016 C1 [Rozelle, Peter L.] US DOE, Off Fossil Energy, Washington, DC 20585 USA. [Khadilkar, Aditi B.; Pulati, Nuerxida; Soundarrajan, Nari; Klima, Mark S.; Pisupati, Sarma V.] Penn State Univ, Dept Energy & Mineral Engn, University Pk, PA 16802 USA. [Mosser, Morgan M.; Miller, Charles E.] US DOE, Natl Energy Technol Lab, Morgantown, WV USA. RP Rozelle, PL (reprint author), US DOE, Off Fossil Energy, Washington, DC 20585 USA. EM peter.rozelle@hq.doe.gov NR 48 TC 5 Z9 5 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 2196-2936 EI 2196-2944 J9 METALL MATER TRANS E JI Metall. Mater. Trans. E-Mater. Energy Syst. PD MAR PY 2016 VL 3 IS 1 BP 6 EP 17 DI 10.1007/s40553-015-0064-7 PG 12 WC Materials Science, Multidisciplinary SC Materials Science GA EL0TV UT WOS:000394335600002 ER PT J AU Nandanwar, SU Coldsnow, K Green, M Utgikar, V Sabharwall, P Aston, DE AF Nandanwar, Sachin U. Coldsnow, Kai Green, Michael Utgikar, Vivek Sabharwall, Piyush Aston, D. Eric TI Activity of nanostructured C@ETS-10 sorbent for capture of volatile radioactive iodine from gas stream SO CHEMICAL ENGINEERING JOURNAL LA English DT Article DE Hollow carbon; ETS-10; Nanosorbent; Volatile iodine; Adsorption; Capacity of sorbent ID CHALCOGEN-BASED AEROGELS; ACTIVATED CARBONS; ADSORPTION; ETS-10; REMEDIATION; GLASS AB ETS-10 supported hollow carbon nanostructured polyhedron adsorbent, C@ETS-10, was synthesized by wet impregnation method to evaluate removal of iodine from off-gas stream from a used nuclear fuel reprocessing operation. The characteristics of the adsorbent were investigated by various techniques such as transmission electron microscopy (TEM), scanning electron microscopy-energy dispersive spectroscopy (SEM-EDS), powder X-ray diffraction (P-XRD) and thermogravimetric analysis (TGA), revealing uniform hollow carbon nanostructured polyhedrons with particle size 10-30 nm supported onto ETS-10. The total BET surface area of 10 wt% C@ETS-10 adsorbent was 149 m(2) g(-1). The performance of C@ETS-10 nanostructured adsorbent for capture of volatile iodine from gas stream was determined as a function of parameters such as the carbon loading, operating temperatures and empty bed contact time (EBCT). Observed sorption capacity of adsorbent was 28.9 mg g(-1) of volatile iodine at 20 degrees C without any chemical reaction with sorbent. The maximum dynamic capacity of a column of 10 wt% C@ETS-10 was calculated to be 40 mg g(-1). The nanostructured adsorbent has potential to capture environmental impact of radionuclide off-gas emission from nuclear industry. (C) 2015 Elsevier B.V. All rights reserved. C1 [Nandanwar, Sachin U.; Coldsnow, Kai; Green, Michael; Utgikar, Vivek; Aston, D. Eric] Univ Idaho, Dept Chem & Mat Engn, 875 Perimeter Dr,MS 1021, Moscow, ID 83844 USA. [Sabharwall, Piyush] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Utgikar, V (reprint author), Univ Idaho, Dept Chem & Mat Engn, 875 Perimeter Dr,MS 1021, Moscow, ID 83844 USA. EM vutgikar@uidaho.edu FU US Department of Energy - Nuclear Energy University Program [DE-NE0000660] FX We are grateful for financial support from US Department of Energy - Nuclear Energy University Program (Project No.: DE-NE0000660). NR 33 TC 3 Z9 3 U1 5 U2 21 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 1385-8947 EI 1873-3212 J9 CHEM ENG J JI Chem. Eng. J. PD MAR 1 PY 2016 VL 287 BP 593 EP 601 DI 10.1016/j.cej.2015.11.091 PG 9 WC Engineering, Environmental; Engineering, Chemical SC Engineering GA DC8HZ UT WOS:000369461800066 ER PT J AU Verma, V Li, TW Dietiker, JF Rogers, WA AF Verma, Vikrant Li, Tingwen Dietiker, Jean-Francois Rogers, William A. TI Hydrodynamics of gas-solids flow in a bubbling fluidized bed with immersed vertical U-tube banks SO CHEMICAL ENGINEERING JOURNAL LA English DT Article DE Fluidized beds; Vertical tubes; Two-fluid model; Hydrodynamics; Bubble ID X-RAY TOMOGRAPHY; HORIZONTAL TUBES; HEAT-TRANSFER; PRESSURE; PARTICLE; VELOCITY; MODEL; SIMULATION; GEOMETRY; BEHAVIOR AB We apply a two-fluid model (TFM) from the open-source code Multiphase Flow with Interphase exchanges (MFIX) to investigate hydrodynamics in a gas-solids fluidized bed with immersed vertical tubes. The cut-cell method implemented in MFIX is used to fully resolve the flow around vertical U-tube banks. Simulations are performed in a bed diameter of 0.145 m with square and triangular tube arrangements, for inlet gas velocities of U-0/U-mf=2.3, 4.5 and 6.8. Simulation results are compared with experimental results from the literature and show very good agreement for the bubble size. The efficiency of vertical tubes in reducing bubble size depends upon inlet gas velocity and tube arrangement. Reduction in bubble size is due to the vertical tubes preventing bubble coalescence and promoting bubble splitting. In-bed vertical tubes result in uniform distribution of bubbles within the bed with increase in bubble frequency. The bubble frequency is higher within the bed for square tube arrangements. For a bed with vertical tubes, the bubble shape is generally elongated, which results in high bubble rise velocity. Axial solid velocity and solids circulation patterns are significantly affected by the vertical tubes, where triangular tube arrangements rarely show any solids circulating zone. (C) 2015 Elsevier B.V. All rights reserved. C1 [Verma, Vikrant; Li, Tingwen; Dietiker, Jean-Francois; Rogers, William A.] Natl Energy Technol Lab, Morgantown, WV 26505 USA. [Li, Tingwen] AECOM, Morgantown, WV 26505 USA. [Dietiker, Jean-Francois] W Virginia Univ, Corp Res, Morgantown, WV 26506 USA. RP Verma, V (reprint author), Natl Energy Technol Lab, Morgantown, WV 26505 USA. EM dr.v.vikrant@gmail.com FU U.S. Department of Energy, Office of Fossil Energy's Carbon Capture Simulation Initiative (CCSI) through the National Energy Technology Laboratory under the RES [DE-FE0004000]; U.S. Department of Energy FX This technical effort was performed in support of the U.S. Department of Energy, Office of Fossil Energy's Carbon Capture Simulation Initiative (CCSI) through the National Energy Technology Laboratory under the RES contract DE-FE0004000. This research was also supported in part by an appointment to the National Energy Technology Laboratory Research Participation Program, sponsored by the U.S. Department of Energy and administered by the Oak Ridge Institute for Science and Education. NR 47 TC 1 Z9 1 U1 6 U2 24 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 1385-8947 EI 1873-3212 J9 CHEM ENG J JI Chem. Eng. J. PD MAR 1 PY 2016 VL 287 BP 727 EP 743 DI 10.1016/j.cej.2015.11.049 PG 17 WC Engineering, Environmental; Engineering, Chemical SC Engineering GA DC8HZ UT WOS:000369461800079 ER PT J AU Geron, C Daly, R Harley, P Rasmussen, R Seco, R Guenther, A Karl, T Gu, LH AF Geron, Chris Daly, Ryan Harley, Peter Rasmussen, Rei Seco, Roger Guenther, Alex Karl, Thomas Gu, Lianhong TI Large drought-induced variations in oak leaf volatile organic compound emissions during PINOT NOIR 2012 SO CHEMOSPHERE LA English DT Article DE Isoprene; Monoterpenes; Drought; Ozarks; Biogenic emissions; MEGAN ID ISOPRENE EMISSION; LIQUIDAMBAR-STYRACIFLUA; STOMATAL CONDUCTANCE; CENTRAL MISSOURI; WATER RELATIONS; SUMMER DROUGHT; SOIL DROUGHT; PHOTOSYNTHETIC PERFORMANCE; QUERCUS-PUBESCENS; POPULUS-DELTOIDES AB Leaf-level isoprene and monoterpene emissions were collected and analyzed from five of the most abundant oak (Quercus) species in Central Missouri's Ozarks Region in 2012 during PINOT NOIR (Particle Investigations at a Northern Ozarks Tower NOx, Oxidants, Isoprene Research). June measurements, prior to the onset of severe drought, showed isoprene emission rates and leaf temperature responses similar to those previously reported in the literature and used in Biogenic Volatile Organic Compound (BVOC) emission models. During the peak of the drought in August, isoprene emission rates were substantially reduced, and response to temperature was dramatically altered, especially for the species in the red oak subgenus (Erythrobalanus). Quercus stellata (in the white oak subgenus Leucobalanus), on the other hand, increased its isoprene emission rate during August, and showed no decline at high temperatures during June or August, consistent with its high tolerance to drought and adaptation to xeric sites at the prairie deciduous forest interface. Mid-late October measurements were conducted after soil moisture recharge, but were affected by senescence and cooler temperatures. Isoprene emission rates were considerably lower from all species compared to June and August data. The large differences between the oaks in response to drought emphasizes the need to consider BVOC emissions at the species level instead of just the whole canopy. Monoterpene emissions from Quercus rubra in limited data were highest among the oaks studied, while monoterpene emissions from the other oak species were 80-95% lower and less than assumed in current BVOC emission models. Major monoterpenes from Q rubra (and in ambient air) were p-cymene, alpha-pinene, beta-pinene, D-limonene, gamma-terpinene, beta-ocimene (predominantly1,3,7-trans-(beta-ocimene, but also 1,3,6-trans-beta-ocimene), tricyclene, alpha-terpinene, sabinene, terpinolene, and myrcene. Results are discussed in the context of canopy flux studies conducted at the site during PINOT NOIR, which are described elsewhere. The leaf isoprene emissions before and during the drought were consistent with above canopy fluxes, while leaf and branch monoterpene emissions were an order of magnitude lower than the observed above canopy fluxes, implying that other sources may be contributing substantially to monoterpene fluxes at this site. This strongly demonstrates the need for further simultaneous canopy and enclosure BVOC emission studies. Published by Elsevier Ltd. C1 [Geron, Chris; Daly, Ryan] US EPA, Natl Risk Management Res Lab, Res Triangle Pk, NC 27711 USA. [Harley, Peter] Natl Ctr Atmospher Res, POB 3000, Boulder, CO 80307 USA. [Rasmussen, Rei] Oregon Grad Inst, Portland, OR USA. [Seco, Roger; Guenther, Alex] Univ Calif Irvine, Dept Earth Syst Sci, Irvine, CA 92697 USA. [Karl, Thomas] Univ Innsbruck, Inst Meteorol & Geophys, A-6020 Innsbruck, Austria. [Gu, Lianhong] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Geron, C (reprint author), US EPA, Natl Risk Management Res Lab, Res Triangle Pk, NC 27711 USA. EM geron.chris@epa.gov RI Seco, Roger/F-7124-2011; Karl, Thomas/D-1891-2009; Gu, Lianhong/H-8241-2014 OI Geron, Chris/0000-0002-4266-2155; Seco, Roger/0000-0002-2078-9956; Karl, Thomas/0000-0003-2869-9426; Gu, Lianhong/0000-0001-5756-8738 FU Fundacion Ramon Areces FX We gratefully acknowledge the support of Kevin Hosman for logistic support at the BREA site. Dr. Steve Pallardy also provided access and technical support at the site and also provided the forest inventory data for the MOFLUX tower footprint. Dr. Paul Hanson of Oak Ridge National Laboratory provided information on soil characteristics near the tower. RS was partly supported by a postdoctoral fellowship awarded by Fundacion Ramon Areces. This research has been subjected to administrative review by the United States Environmental Protection Agency and approved for publication. NR 78 TC 0 Z9 0 U1 10 U2 35 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0045-6535 EI 1879-1298 J9 CHEMOSPHERE JI Chemosphere PD MAR PY 2016 VL 146 BP 8 EP 21 DI 10.1016/j.chemosphere.2015.11.086 PG 14 WC Environmental Sciences SC Environmental Sciences & Ecology GA DC8GD UT WOS:000369457000002 PM 26706927 ER PT J AU Guermond, JL Popov, B Tomov, V AF Guermond, Jean-Luc Popov, Bojan Tomov, Vladimir TI Entropy-viscosity method for the single material Euler equations in Lagrangian frame SO COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING LA English DT Article DE Conservation equations; Lagrangian hydrodynamics; Parabolic regularization; Entropy-viscosity; Finite element method ID TENSOR ARTIFICIAL VISCOSITY; COMPRESSIBLE FLOW PROBLEMS; GAS-DYNAMICS EQUATIONS; CONSERVATION-LAWS; HYDRODYNAMICS; SYSTEMS; SCHEME; CONVERGENCE; COMPUTATIONS; HYDROCODES AB A new finite element method for solving the Euler equations in Lagrangian coordinates is proposed. The method is stabilized by adding artificial diffusion terms compatible with positivity of mass and internal energy, a minimum principle on the specific entropy, and all generalized entropy inequalities. Two options of first-order artificial diffusion are considered. One is in the spirit of the Eulerian based method (Guermond et al., 2011 [23, 22]; Zingan et al., 2013) and the other is similar to existing viscosity stabilizations in Lagrangian frame, e.g., Dobrev et al. (2012). The method is verified to be high-order for smooth solutions even with active viscosity terms. This is achieved by using high-order finite element spaces and an entropy-based viscosity stabilization that degenerates the first-order viscous terms. This stabilization automatically distinguishes smooth and singular regions. The formal accuracy and convergence properties of the proposed methods are tested on a series of benchmark problems. This is the first result extending the entropy-viscosity methodology to the Lagrangian hydrodynamics. (C) 2016 Elsevier B.V. All rights reserved. C1 [Guermond, Jean-Luc; Popov, Bojan] Texas A&M Univ, Dept Math, 3368 TAMU, College Stn, TX 77843 USA. [Tomov, Vladimir] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, POB 808,L-561, Livermore, CA 94551 USA. RP Tomov, V (reprint author), Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, POB 808,L-561, Livermore, CA 94551 USA. EM tomov2@llnl.gov FU National Science Foundation [DMS-1015984, DMS-1217262]; Air Force Office of Scientific Research, USAF [FA99550-12-0358]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344, LLNL-JRNL-679098] FX This material is based upon work supported in part by the National Science Foundation grants DMS-1015984 and DMS-1217262, by the Air Force Office of Scientific Research, USAF, under grant/contract number FA99550-12-0358. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344, LLNL-JRNL-679098. NR 46 TC 2 Z9 2 U1 2 U2 6 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0045-7825 EI 1879-2138 J9 COMPUT METHOD APPL M JI Comput. Meth. Appl. Mech. Eng. PD MAR 1 PY 2016 VL 300 BP 402 EP 426 DI 10.1016/j.cma.2015.11.009 PG 25 WC Engineering, Multidisciplinary; Mathematics, Interdisciplinary Applications; Mechanics SC Engineering; Mathematics; Mechanics GA DC8RP UT WOS:000369487700017 ER PT J AU Long, CC Zhang, DZ Bronkhorst, CA Gray, GT AF Long, C. C. Zhang, D. Z. Bronkhorst, C. A. Gray, G. T., III TI Representing ductile damage with the dual domain material point method SO COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING LA English DT Article DE Material point method; Ductile material failure; Particle methods ID ARTIFICIAL VISCOSITY; MULTIPHASE FLOWS; FRACTURE; PULVERIZATION; FORMULATIONS; TANTALUM; BEHAVIOR; FAILURE; SOLIDS; METALS AB In this paper, we incorporate a ductile damage material model into a computational framework based on the Dual Domain Material Point (DDMP) method. As an example, simulations of a flyer plate experiment involving ductile void growth and material failure are performed. The results are compared with experiments performed on high purity tantalum. We also compare the numerical results obtained from the DDMP method with those obtained from the traditional Material Point Method (MPM). Effects of an overstress model, artificial viscosity, and physical viscosity are investigated. Our results show that a physical bulk viscosity and overstress model are important in this impact and failure problem, while physical shear viscosity and artificial shock viscosity have negligible effects. A simple numerical procedure with guaranteed convergence is introduced to solve for the equilibrium plastic state from the ductile damage model. Published by Elsevier B.V. C1 [Long, C. C.; Zhang, D. Z.; Bronkhorst, C. A.] Los Alamos Natl Lab, Div Theoret, Fluid Dynam & Solid Mech, T-3, Los Alamos, NM 87545 USA. [Gray, G. T., III] Los Alamos Natl Lab, Mat Sci & Technol Div, Mat Sci Radiat & Dynam Extreme, MST 8, Los Alamos, NM 87545 USA. RP Zhang, DZ (reprint author), Los Alamos Natl Lab, Div Theoret, Fluid Dynam & Solid Mech, T-3, Los Alamos, NM 87545 USA. EM dzhang@lanl.gov OI Bronkhorst, Curt/0000-0002-2709-1964 FU DoE/DoD Joint Munitions Program; HE safety program FX The authors gratefully acknowledge the financial support of the DoE/DoD Joint Munitions Program, HE safety program, and many fruitful discussions with Dr. F. L. Addessio and Dr. D.J. Luscher. NR 34 TC 1 Z9 1 U1 2 U2 4 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0045-7825 EI 1879-2138 J9 COMPUT METHOD APPL M JI Comput. Meth. Appl. Mech. Eng. PD MAR 1 PY 2016 VL 300 BP 611 EP 627 DI 10.1016/j.cma.2015.12.006 PG 17 WC Engineering, Multidisciplinary; Mathematics, Interdisciplinary Applications; Mechanics SC Engineering; Mathematics; Mechanics GA DC8RP UT WOS:000369487700026 ER PT J AU Barrett, C Wang, LW AF Barrett, Christopher Wang, Lin-Wang TI A systematic fitting procedure for accurate force field models to reproduce ab initio phonon spectra of nanostructures SO COMPUTER PHYSICS COMMUNICATIONS LA English DT Article DE Classical force field model; Fitting; Phonon spectrum; Polar semiconductor; Nanostructure; Surface ID MONTE-CARLO SIMULATIONS; LATTICE-VIBRATIONS; DIAMOND-STRUCTURE; NUCLEIC-ACIDS; ENERGY; CRYSTALS; PROTEINS; STRAIN; SI; MECHANICS AB A fitting procedure is presented to use a valence force field model to generate the phonon spectrum of large nanostructures. This approach uses a relatively large number of parameters (similar to 50) in order to generate the accurate ab initio phonon spectrum. Since the emphasis is in the accuracy rather than the transferability, it can only be used in similar bonding environments. Because of this, a reliable and automatic fitting procedure is essential. We discuss the detailed aspects of the fitting procedure, including the stages of fitting, the type of ab initio values used for the fitting, the weighting factors for different quantities, the number of ab initio data points needed, as well as the uniqueness of the parameters. We found that the parameters cannot be determined uniquely, indicating interdependence of the parameters. Nevertheless, the different parameters resulted from different fits all give accurate phonon spectrum compared to ab initio results. We have used the fitted valence force field model to study the phonon spectra of CdSe nanowires. (C) 2015 Elsevier B.V. All rights reserved. C1 [Barrett, Christopher] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Barrett, Christopher; Wang, Lin-Wang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Barrett, C (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. EM cbarret3@berkeley.edu; lwwang@lbl.gov FU Office of Science (SC), Basic Energy Science (BES)/Materials Science and Engineering Division (MSED) of U.S. Department of Energy (DOE) [DE-AC02-05CH11231]; U.S. Department of Energy FX This work was supported through the Theory of Material project by the Director, Office of Science (SC), Basic Energy Science (BES)/Materials Science and Engineering Division (MSED) of the U.S. Department of Energy (DOE) under the contract No. DE-AC02-05CH11231. This work uses the resources of National Energy Research Scientific Computing center which is funded by U.S. Department of Energy. NR 38 TC 1 Z9 1 U1 1 U2 9 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0010-4655 EI 1879-2944 J9 COMPUT PHYS COMMUN JI Comput. Phys. Commun. PD MAR PY 2016 VL 200 BP 27 EP 36 DI 10.1016/j.cpc.2015.10.018 PG 10 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA DC8EE UT WOS:000369451900003 ER PT J AU Kennes, DM Karrasch, C AF Kennes, D. M. Karrasch, C. TI Extending the range of real time density matrix renormalization group simulations SO COMPUTER PHYSICS COMMUNICATIONS LA English DT Article DE Density matrix renormalization group; Hints for beginners; Python code ID PRODUCT STATES; SPIN SYSTEMS; THERMODYNAMICS; ALGORITHM; DYNAMICS AB We discuss a few simple modifications to time-dependent density matrix renormalization group (DMRG) algorithms which allow to access larger time scales. We specifically aim at beginners and present practical aspects of how to implement these modifications within any standard matrix product state (MPS) based formulation of the method. Most importantly, we show how to 'combine' the Schrodinger and Heisenberg time evolutions of arbitrary pure states vertical bar psi > and operators A in the evaluation of < A >(psi)(t) = . This includes quantum quenches. The generalization to (non-)thermal mixed state dynamics < A >(rho),(t) = Tr[rho A(t)] induced by an initial density matrix rho is straightforward. In the context of linear response (ground state or finite temperature T > 0) correlation functions, one can extend the simulation time by a factor of two by 'exploiting time translation invariance', which is efficiently implementable within MPS DMRG. We present a simple analytic argument for why a recently-introduced disentangler succeeds in reducing the effort of time-dependent simulations at T > 0. Finally, we advocate the python programming language as an elegant option for beginners to set up a DMRG code. (C) 2015 Elsevier B.V. All rights reserved. C1 [Kennes, D. M.] Rhein Westfal TH Aachen, Inst Theorie Stat Phys, D-52056 Aachen, Germany. [Kennes, D. M.] JARA Fundamentals Future Informat Technol, D-52056 Aachen, Germany. [Karrasch, C.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 95720 USA. [Karrasch, C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Karrasch, C (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 95720 USA. EM c.karrasch@fu-berlin.de RI Karrasch, Christoph/S-5716-2016 OI Karrasch, Christoph/0000-0002-6475-3584 FU Nanostructured Thermoelectrics program of LBNL FX We are grateful to Thomas Barthel and Volker Meden for useful suggestions. Support by the Nanostructured Thermoelectrics program of LBNL (CK) is acknowledged. NR 57 TC 3 Z9 3 U1 2 U2 5 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0010-4655 EI 1879-2944 J9 COMPUT PHYS COMMUN JI Comput. Phys. Commun. PD MAR PY 2016 VL 200 BP 37 EP 43 DI 10.1016/j.cpc.2015.10.019 PG 7 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA DC8EE UT WOS:000369451900004 ER PT J AU Pratapa, PP Suryanarayana, P Pask, JE AF Pratapa, Phanisri P. Suryanarayana, Phanish Pask, John E. TI Spectral Quadrature method for accurate O (N) electronic structure calculations of metals and insulators SO COMPUTER PHYSICS COMMUNICATIONS LA English DT Article DE Density Functional Theory; Spectral quadrature; Clenshaw-Curtis; Linear-scaling; Metallic systems; Atomic forces ID DENSITY-FUNCTIONAL THEORY; BINDING MOLECULAR-DYNAMICS; LOCAL ATOMIC ENVIRONMENT; DECAY PROPERTIES; EQUATIONS; GAS; PSEUDOPOTENTIALS; BANDS; STATE AB We present the Clenshaw-Curtis Spectral Quadrature (SQ) method for real-space O(N) Density Functional Theory (DFT) calculations. In this approach, all quantities of interest are expressed as bilinear forms or sums over bilinear forms, which are then approximated by spatially localized Clenshaw-Curtis quadrature rules. This technique is identically applicable to both insulating and metallic systems, and in conjunction with local reformulation of the electrostatics, enables the O(N) evaluation of the electronic density, energy, and atomic forces. The SQ approach also permits infinite-cell calculations without recourse to Brillouin zone integration or large supercells. We employ a finite difference representation in order to exploit the locality of electronic interactions in real space, enable systematic convergence, and facilitate large-scale parallel implementation. In particular, we derive expressions for the electronic density, total energy, and atomic forces that can be evaluated in O(N) operations. We demonstrate the systematic convergence of energies and forces with respect to quadrature order as well as truncation radius to the exact diagonalization result. In addition, we show convergence with respect to mesh size to established O(N-3) planewave results. Finally, we establish the efficiency of the proposed approach for high temperature calculations and discuss its particular suitability for large-scale parallel computation. (C) 2015 Elsevier B.V. All rights reserved. C1 [Pratapa, Phanisri P.; Suryanarayana, Phanish] Georgia Inst Technol, Coll Engn, Atlanta, GA 30332 USA. [Pask, John E.] Lawrence Livermore Natl Lab, Div Phys, Livermore, CA 94550 USA. RP Suryanarayana, P (reprint author), Georgia Inst Technol, Coll Engn, Atlanta, GA 30332 USA. EM phanish.suryanarayana@ce.gatech.edu FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07-NA27344]; Exascale Co-design Center for Materials in Extreme Environments by Office of Science Advanced Scientific Computing Research Program FX This work was performed, in part, under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07-NA27344 and the Exascale Co-design Center for Materials in Extreme Environments supported by Office of Science Advanced Scientific Computing Research Program. The authors gratefully acknowledge the valuable comments and suggestions of the anonymous referee. NR 54 TC 0 Z9 0 U1 2 U2 4 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0010-4655 EI 1879-2944 J9 COMPUT PHYS COMMUN JI Comput. Phys. Commun. PD MAR PY 2016 VL 200 BP 96 EP 107 DI 10.1016/j.cpc.2015.11.005 PG 12 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA DC8EE UT WOS:000369451900011 ER PT J AU Vincenti, H Vay, JL AF Vincenti, H. Vay, J. -L. TI Detailed analysis of the effects of stencil spatial variations with arbitrary high-order finite-difference Maxwell solver SO COMPUTER PHYSICS COMMUNICATIONS LA English DT Article DE 3D electromagnetic simulations; Very high-order Maxwell solver; Pseudo-spectral Maxwell solver; Domain decomposition technique; Perfectly Matched Layers; Effects of stencil truncation errors ID PERFECTLY MATCHED LAYER; CLOSED-FORM EXPRESSIONS; TAYLOR-SERIES; APPROXIMATIONS; SIMULATIONS; ABSORPTION; ALGORITHM; WAVES AB Very high order or pseudo-spectral Maxwell solvers are the method of choice to reduce discretization effects (e.g. numerical dispersion) that are inherent to low order Finite-Difference Time-Domain (FDTD) schemes. However, due to their large stencils, these solvers are often subject to truncation errors in many electromagnetic simulations. These truncation errors come from non-physical modifications of Maxwell's equations in space that may generate spurious signals affecting the overall accuracy of the simulation results. Such modifications for instance occur when Perfectly Matched Layers (PMLs) are used at simulation domain boundaries to simulate open media. Another example is the use of arbitrary order Maxwell solver with domain decomposition technique that may under some condition involve stencil truncations at subdomain boundaries, resulting in small spurious errors that do eventually build up. In each case, a careful evaluation of the characteristics and magnitude of the errors resulting from these approximations, and their impact at any frequency and angle, requires detailed analytical and numerical studies. To this end, we present a general analytical approach that enables the evaluation of numerical errors of fully three-dimensional arbitrary order finite-difference Maxwell solver, with arbitrary modification of the local stencil in the simulation domain. The analytical model is validated against simulations of domain decomposition technique and PMLs, when these are used with very high order Maxwell solver, as well as in the infinite order limit of pseudo-spectral solvers. Results confirm that the new analytical approach enables exact predictions in each case. It also confirms that the domain decomposition technique can be used with very high-order Maxwell solvers and a reasonably low number of guard cells with negligible effects on the whole accuracy of the simulation. (C) 2015 Elsevier B.V. All rights reserved. C1 [Vincenti, H.; Vay, J. -L.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Vincenti, H.] Commissariat Energie Atom, LIDyL, Gif Sur Yvette, France. RP Vincenti, H (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM hvincenti@lbl.gov; jlvay@lbl.gov FU European Commission through the Marie Slowdoska-Curie actions (Marie Curie IOF fellowship PICSSAR) [624543]; Office of Science, Office of High Energy Physics, U.S. Dept. of Energy [DE-AC02-05CH11231]; US-DOE SciDAC program ComPASS; United States Government FX We are thankful to Brendan Godfrey for thoughtful discussions and his careful reading of the drafts leading to this paper. This work was supported by the European Commission through the Marie Slowdoska-Curie actions (Marie Curie IOF fellowship PICSSAR grant number 624543) as well as by the Director, Office of Science, Office of High Energy Physics, U.S. Dept. of Energy under Contract No. DE-AC02-05CH11231, and US-DOE SciDAC program ComPASS.; This document was prepared as an account of work sponsored in part by the United States Government. While this document is believed to contain correct information, neither the United States Government nor any agency thereof, nor The Regents of the University of California, nor any of their employees, nor the authors makes any warranty, express or implied, or assumes any legal 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 its 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, or The Regents of the University of California. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof or The Regents of the University of California. NR 18 TC 3 Z9 3 U1 2 U2 11 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0010-4655 EI 1879-2944 J9 COMPUT PHYS COMMUN JI Comput. Phys. Commun. PD MAR PY 2016 VL 200 BP 147 EP 167 DI 10.1016/j.cpc.2015.11.009 PG 21 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA DC8EE UT WOS:000369451900015 ER PT J AU Regnier, D Verriere, M Dubray, N Schunck, N AF Regnier, D. Verriere, M. Dubray, N. Schunck, N. TI FELIX-1.0: A finite element solver for the time dependent generator coordinate method with the Gaussian overlap approximation SO COMPUTER PHYSICS COMMUNICATIONS LA English DT Article DE FELIX; Finite element method; Generator coordinate method; Gaussian overlap approximation; Nuclear fission ID NUCLEAR-FISSION; SYSTEMS AB We describe the software package FELIX that solves the equations of the time-dependent generator coordinate method (TDGCM) in N-dimensions (N >= 1) under the Gaussian overlap approximation. The numerical resolution is based on the Galerkin finite element discretization of the collective space and the Crank-Nicolson scheme for time integration. The TDGCM solver is implemented entirely in C++. Several additional tools written in C++, Python or bash scripting language are also included for convenience. In this paper, the solver is tested with a series of benchmarks calculations. We also demonstrate the ability of our code to handle a realistic calculation of fission dynamics. Program summary Program title: FELIX-1.0 Catalogue identifier: AEYZ_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEYZ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License, Version 2 No. of lines in distributed program, including test data, etc.: 1192325 No. of bytes in distributed program, including test data, etc.: 10214787 Distribution format: tar.gz Programming language: C++. Computer: Intel Xeon, Intel Core. Operating system: LINUX. RAM: Memory usage depends on the number of nodes in the calculation mesh as well as on the degree of the interpolation polynomials. For a 1D calculation with linear polynomials on a mesh with 600 nodes, memory usage is approximately 3.3 MB; in a realistic simulation of fission on a 2D mesh with quadratic polynomials and 1.3 10(5) nodes, it reaches 1.5 GiB. Classification: 17.23. External routines: The solver itself requires the BLAS and LAPACK libraries, and a Fortran compiler with OpenMP support. Building the documentation requires DoxyGen-1.8.6 or higher. Building the full set of tools also requires GSL, PETSc, SLEPc and Boost. In particular, environment variables PETSC_DIR, PETSC_ARCH, SLEPC_DIR and SLEPC_ARCH must be set. Nature of problem: Nuclear fission is a relatively slow process compared to the typical timescale of the intrinsic motion of the nucleons. In the adiabatic approximation, it can be described as a large amplitude collective motion driven by only a few collective degrees of freedom. In the time-dependent generator coordinate method (TDGCM), the nuclear wave-function is thus described as a time-dependent, linear superposition of basis functions in this collective space. Further assuming a Gaussian overlap approximation (GOA) for the basis functions, the time-dependent Schrodinger equation can be reduced into a local, time-dependent, Schrodinger-like equation in collective space. This is the TDGCM+GOA equation. Scission configurations are defined as a hyper-surface in the N-dimensional collective space. Fission fragment distributions are then computed by integrating over time the flux of the collective wave packet across the scission hyper-surface. This microscopic approach to fission fragment distributions is fully quantum-mechanical. Solution method: FELIX solves the TDGCM+GOA equation by using the Galerkin finite element method to discretize the N-dimensional collective space, and the Crank-Nicolson scheme to solve for the time evolution. At each time step, this procedure requires solving a linear system of equation involving sparse, complex, symmetric matrices. FELIX employs an iterative QMR algorithm to perform matrix inversion. Restrictions: Although the program can operate in an arbitrary number of dimensions N, it has only been tested in practice on 1, 2 and 3 dimensional meshes. Additional comments: The code has checkpointing capabilities: the collective wave-function, norm a and energy kernels are stored on disk every n iterations, ensuring that the program can resume where it stops. Running time: Running time grows linearly with the number of time-steps requested by the user. It is also highly dependent on the number of nodes in the space mesh. Two periods of a 1D harmonic oscillator (600 nodes, 800 time steps) are typically computed in a few seconds on one thread of a Intel(R) Core(TM) i5 CPU. A 2-dimensional realistic case of fission (105 nodes, 105 time steps) requires roughly 10 h on 10 threads of an Intel Xeon EP X5660 processor. (C) 2015 Elsevier B.V. All rights reserved. C1 [Regnier, D.; Schunck, N.] Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, Livermore, CA 94551 USA. [Regnier, D.; Verriere, M.; Dubray, N.] CEA, DAM, DIF, F-91297 Arpajon, France. RP Schunck, N (reprint author), Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, Livermore, CA 94551 USA. EM schunck1@llnl.gov OI Verriere, Marc/0000-0002-0153-1212; Schunck, Nicolas/0000-0002-9203-6849 FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Livermore Computing Resource Center at Lawrence Livermore National Laboratory FX The research was carried out under the US-France International Agreement on Cooperation on Fundamental Research Supporting Stockpile Stewardship. This work was partly performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Computational resources were provided through an INCITE award "Computational Nuclear Structure" by the National Center for Computational Sciences (NCCS) and National Institute for Computational Sciences (NICS) at Oak Ridge National Laboratory, and through an award by the Livermore Computing Resource Center at Lawrence Livermore National Laboratory. NR 28 TC 2 Z9 2 U1 1 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0010-4655 EI 1879-2944 J9 COMPUT PHYS COMMUN JI Comput. Phys. Commun. PD MAR PY 2016 VL 200 BP 350 EP 363 DI 10.1016/j.cpc.2015.11.013 PG 14 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA DC8EE UT WOS:000369451900031 ER PT J AU Simon, CM Smit, B Haranczyk, M AF Simon, Cory M. Smit, Berend Haranczyk, Maciej TI pyIAST: Ideal adsorbed solution theory (IAST) Python package SO COMPUTER PHYSICS COMMUNICATIONS LA English DT Article DE Ideal adsorbed solution theory; IAST; Mixed-gas adsorption ID METAL-ORGANIC FRAMEWORKS; MULTICOMPONENT ADSORPTION EQUILIBRIA; NATURAL-GAS STORAGE; MOLECULAR SIMULATION; MIXTURE ADSORPTION; NANOPOROUS MATERIALS; ISOTHERM EQUATIONS; HYDROGEN-STORAGE; ACTIVATED CARBON; BINARY AB Ideal adsorbed solution theory (LAST) is a widely-used thermodynamic framework to readily predict mixed-gas adsorption isotherms from a set of pure-component adsorption isotherms. We present an open-source, user-friendly Python package, pyIAST, to perform IAST calculations for an arbitrary number of components. pyIAST supports several common analytical models to characterize the pure-component isotherms from experimental or simulated data. Alternatively, pyIAST can use numerical quadrature to compute the spreading pressure for IAST calculations by interpolating the pure-component isotherm data. pylAST can also perform reverse IAST calculations, where one seeks the required gas phase composition to yield a desired adsorbed phase composition. Source code: https://github.com/CorySimon/pyIAST Documentation: http://pyiast.readthedocs.org/en/latest/ Program summary Program title: pyIAST Catalogue identifier: AEZA_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEZA_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: MIT No. of lines in distributed program, including test data, etc.: 38478 No. of bytes in distributed program, including test data, etc.: 1918879 Distribution format: tar.gz Programming language: Python. Operating system: Linux, Mac, Windows. Classification: 23. External routines: Pandas, Numpy, Scipy Nature of problem: Using ideal adsorbed solution theory (IAST) to predict mixed gas adsorption isotherms from pure-component adsorption isotherm data. Solution method: Characterize the pure-component adsorption isotherm from experimental or simulated data by fitting a model or using linear interpolation; solve the nonlinear system of equations of IAST. Running time: Less than a second. (C) 2016 Elsevier B.V. All rights reserved. C1 [Simon, Cory M.; Smit, Berend] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Simon, Cory M.; Haranczyk, Maciej] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. [Smit, Berend] Ecole Polytech Fed Lausanne, Inst Sci & Ingn Chim, Rue Ind 17, CH-1951 Sion, Switzerland. RP Haranczyk, M (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. EM mharanczyk@lbl.gov RI Smit, Berend/B-7580-2009; OI Smit, Berend/0000-0003-4653-8562; Simon, Cory/0000-0002-8181-9178 FU U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists, Office of Science Graduate Student Research (SCGSR) program; DOE [DE-AC05-06OR23100]; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences [DE-FG02-12ER16362] FX C.M.S. is supported by the U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists, Office of Science Graduate Student Research (SCGSR) program. The SCGSR program is administered by the Oak Ridge Institute for Science and Education for the DOE under contract number DE-AC05-06OR23100. M.H. was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, under Award DE-FG02-12ER16362. Thanks to Jeffery A. Greathouse for invaluable discussions and providing literature. Thanks to Jarad Mason for kindly sending us his raw CO2, N2, and H2O isotherm data. NR 68 TC 6 Z9 6 U1 6 U2 27 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0010-4655 EI 1879-2944 J9 COMPUT PHYS COMMUN JI Comput. Phys. Commun. PD MAR PY 2016 VL 200 BP 364 EP 380 DI 10.1016/j.cpc.2015.11.016 PG 17 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA DC8EE UT WOS:000369451900032 ER PT J AU Brooks, AL Morgan, WF Feinendegen, LE AF Brooks, Antone L. Morgan, William F. Feinendegen, Ludwig E. TI 2015 HEALTH PHYSICS SOCIETY SYMPOSIUM, 13-14 JULY 2015, HEALTH RISKS FROM LOW DOSES AND LOW DOSE-RATES OF IONIZING RADIATION SO HEALTH PHYSICS LA English DT Editorial Material C1 [Brooks, Antone L.] Washington State Univ, Richland, WA 99352 USA. [Morgan, William F.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Feinendegen, Ludwig E.] Univ Dusseldorf, Dusseldorf, Germany. RP Brooks, AL (reprint author), 6802 West 13th, Kennewick, WA 99338, Australia. EM tbrooks@tricity.wsu.edu NR 4 TC 1 Z9 1 U1 2 U2 7 PU LIPPINCOTT WILLIAMS & WILKINS PI PHILADELPHIA PA TWO COMMERCE SQ, 2001 MARKET ST, PHILADELPHIA, PA 19103 USA SN 0017-9078 EI 1538-5159 J9 HEALTH PHYS JI Health Phys. PD MAR PY 2016 VL 110 IS 3 BP 241 EP 248 DI 10.1097/HP.0000000000000471 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 DC9EZ UT WOS:000369525200001 PM 26808873 ER PT J AU Feinendegen, LE AF Feinendegen, Ludwig E. TI QUANTIFICATION OF ADAPTIVE PROTECTION FOLLOWING LOW-DOSE IRRADIATION SO HEALTH PHYSICS LA English DT Article; Proceedings Paper CT 60th Annual Meeting of the Health-Physics-Society CY JUL 12-16, 2015 CL Indianapolis, IN SP Hlth Phys Soc DE health effects; linear hypothesis; radiation protection; radiation; low-level ID BONE-MARROW-CELLS; IONIZING-RADIATION; HUMAN-LYMPHOCYTES; RISK-ASSESSMENT; EXPOSURE; CONSEQUENCES; MECHANISMS; THYMIDINE; RESPONSES; REPAIR AB The question whether low doses and low dose-rates of ionizing radiation pose a health risk to people is of public, scientific and regulatory concern. It is a subject of intense debate and causes much fear. The controversy is to what extent low-dose effects, if any, cause or protect against damage such as cancer. Even if immediate molecular damage in exposed biological systems rises linearly with the number of energy deposition events (i.e., with absorbed dose), the response of the whole biological system to that damage is not linear. To understand how initial molecular damage affects a complex living system is the current challenge. C1 [Feinendegen, Ludwig E.] Univ Dusseldorf, Dusseldorf, Germany. [Feinendegen, Ludwig E.] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Feinendegen, LE (reprint author), Wannental 45, D-88131 Lindau, Germany. EM feinendegen@gmx.net NR 23 TC 2 Z9 2 U1 1 U2 1 PU LIPPINCOTT WILLIAMS & WILKINS PI PHILADELPHIA PA TWO COMMERCE SQ, 2001 MARKET ST, PHILADELPHIA, PA 19103 USA SN 0017-9078 EI 1538-5159 J9 HEALTH PHYS JI Health Phys. PD MAR PY 2016 VL 110 IS 3 BP 276 EP 280 DI 10.1097/HP.0000000000000431 PG 5 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 DC9EZ UT WOS:000369525200010 PM 26808882 ER PT J AU Wilson, PF AF Wilson, Paul F. TI MAGNIFICATION OF INTER-INDIVIDUAL VARIATION IN BIOLOGICAL RESPONSES AFTER LOW DOSES AND DOSE-RATES OF IONIZING RADIATION SO HEALTH PHYSICS LA English DT Article; Proceedings Paper CT 60th Annual Meeting of the Health-Physics-Society CY JUL 12-16, 2015 CL Indianapolis, IN SP Hlth Phys Soc DE carcinogenesis; dose; low; genetic effects; radiation; risk estimates ID RETINOBLASTOMA FAMILY-MEMBERS; PRIMARY FIBROBLASTS; HUMAN-CELLS; DNA; REPAIR AB Biological responses of human cells and tissues to ionizing radiation (IR) are strongly influenced by dose and dose-rate. Unlike the robust activation of cellular DNA damage responses (DDR) seen after high IR doses, the efficiency of activation of DNA damage repair and signaling pathways after much lower doses and dose-rates varies appreciably among different individuals. Genomic and functional assays measuring low dose and dose-rate IR responses repeatedly show increased inter-individual variability when cells and tissues experience DNA damage levels comparable to those experienced endogenously (due to aerobic metabolism, diet, lifestyle, etc). Complicating matters for risk assessment are recent observations of dose-response non-linearity (hyper-linearity) in the low dose range. With both physical and biological factors strongly influencing individual responses to IR at low doses and dose-rates, further radiobiological research is required to assist regulatory agencies in determining appropriate radiological protection standards for such exposures. C1 [Wilson, Paul F.] Brookhaven Natl Lab, Biol Environm & Climate Sci Dept, Upton, NY 11973 USA. RP Wilson, PF (reprint author), 2492 Grandby Dr, San Jose, CA 95130 USA. EM pwilson@bnl.gov FU National Aeronautics and Space Administration (NASA) [NNX13AB67G] FX Funding Source: National Aeronautics and Space Administration (NASA) grant NNX13AB67G. NR 9 TC 0 Z9 0 U1 0 U2 1 PU LIPPINCOTT WILLIAMS & WILKINS PI PHILADELPHIA PA TWO COMMERCE SQ, 2001 MARKET ST, PHILADELPHIA, PA 19103 USA SN 0017-9078 EI 1538-5159 J9 HEALTH PHYS JI Health Phys. PD MAR PY 2016 VL 110 IS 3 BP 296 EP 298 DI 10.1097/HP.0000000000000453 PG 3 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 DC9EZ UT WOS:000369525200016 PM 26808888 ER PT J AU Khanal, SP Mahfuz, H Rondinone, AJ Leventouri, T AF Khanal, S. P. Mahfuz, H. Rondinone, A. J. Leventouri, Th. TI Improvement of the fracture toughness of hydroxyapatite (HAp) by incorporation of carboxyl functionalized single walled carbon nanotubes (CfSWCNTs) and nylon SO MATERIALS SCIENCE & ENGINEERING C-MATERIALS FOR BIOLOGICAL APPLICATIONS LA English DT Article DE Hydroxyapatite (HAp); Single walled carbon nanotubes (SWCNTs); Fracture toughness; Nanocomposites ID MECHANICAL-PROPERTIES; REINFORCED POLYETHYLENE; TOUGHENING MECHANISMS; POROUS HYDROXYAPATITE; HUMAN OSTEOBLASTS; CORTICAL BONE; COMPOSITES; COLLAGEN; MICROSTRUCTURE; BEHAVIOR AB The potential of improving the fracture toughness of synthetic hydroxyapatite (HAp) by incorporating carboxyl functionalized single walled carbon nanotubes (CfSWCNTs) and polymerized epsilon-caprolactam (nylon) was studied. A series of HAp samples with CfSWCNTs concentrations varying from 0 to 1.5 wt.%, without, and with nylon addition was prepared. X-ray diffraction (XRD), Scanning Electron Microscopy (SEM), and Transmission Electron Microscopy (TEM) were used to characterize the samples. The three point bending test was applied to measure the fracture toughness of the composites. A reproducible value of 3.6 +/- 0.3 MPa.root m was found for samples containing 1 wt.% CfSWCNTs and nylon. This value is in the range of the cortical bone fracture toughness. Increase of the CfSWCNTs content results to decrease of the fracture toughness, and formation of secondary phases. (C) 2015 Elsevier B.V. All rights reserved. C1 [Khanal, S. P.; Leventouri, Th.] Florida Atlantic Univ, Dept Phys, 777 Glades Rd, Boca Raton, FL 33431 USA. [Mahfuz, H.] Florida Atlantic Univ, Dept Ocean & Mech Engn, Boca Raton, FL 33431 USA. [Rondinone, A. J.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP Khanal, SP (reprint author), Florida Atlantic Univ, Dept Phys, 777 Glades Rd, Boca Raton, FL 33431 USA. EM skhanal2@fau.edu RI Rondinone, Adam/F-6489-2013 OI Rondinone, Adam/0000-0003-0020-4612 FU Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; FAU FX Part of this research was conducted at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. Support from FAU with a Dissertation of the Year Award to the first author is gratefully acknowledged. NR 55 TC 3 Z9 3 U1 3 U2 23 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0928-4931 EI 1873-0191 J9 MAT SCI ENG C-MATER JI Mater. Sci. Eng. C-Mater. Biol. Appl. PD MAR 1 PY 2016 VL 60 BP 204 EP 210 DI 10.1016/j.msec.2015.11.030 PG 7 WC Materials Science, Biomaterials SC Materials Science GA DC4QF UT WOS:000369204700024 PM 26706523 ER PT J AU Parkison, AJ Nelson, AT AF Parkison, A. J. Nelson, A. T. TI Hydrogen measurement during steam oxidation using coupled thermogravimetric analysis and quadrupole mass spectrometry SO MEASUREMENT LA English DT Article DE Steam; Oxidation; Hydrogen; QMS; Nuclear; Cladding ID HIGH-TEMPERATURE OXIDATION; ZIRCALOY-4; KINETICS AB An analytical technique is presented with the goal of measuring reaction kinetics during steam oxidation reactions for three cases in which obtaining kinetics information often requires a prohibitive amount of time and cost. The technique presented relies on coupling thermogravimetric analysis (TGA) with a quantitative hydrogen measurement technique using quadrupole mass spectrometry (QMS). The first case considered is in differentiating between the kinetics of steam oxidation reactions and those for simultaneously reacting gaseous impurities such as nitrogen or oxygen. The second case allows one to independently measure the kinetics of oxide and hydride formation for systems in which both of these reactions are kn