FN Thomson Reuters Web of Science™ VR 1.0 PT J AU Oberhardt, MA Zarecki, R Reshef, L Xia, FF Duran-Frigola, M Schreiber, R Henry, CS Ben-Tal, N Dwyer, DJ Gophna, U Ruppin, E AF Oberhardt, Matthew A. Zarecki, Raphy Reshef, Leah Xia, Fangfang Duran-Frigola, Miguel Schreiber, Rachel Henry, Christopher S. Ben-Tal, Nir Dwyer, Daniel J. Gophna, Uri Ruppin, Eytan TI Systems-Wide Prediction of Enzyme Promiscuity Reveals a New Underground Alternative Route for Pyridoxal 5'-Phosphate Production in E-coli SO PLOS COMPUTATIONAL BIOLOGY LA English DT Article ID BACILLUS-SUBTILIS; MULTICOPY SUPPRESSION; BIOSYNTHESIS; EVOLVABILITY; EVOLUTION; PATHWAYS; GENES; K-12; RECONSTRUCTION; INFORMATION AB Recent insights suggest that non-specific and/or promiscuous enzymes are common and active across life. Understanding the role of such enzymes is an important open question in biology. Here we develop a genome-wide method, PROPER, that uses a permissive PSI-BLAST approach to predict promiscuous activities of metabolic genes. Enzyme promiscuity is typically studied experimentally using multicopy suppression, in which over-expression of a promiscuous 'replacer' gene rescues lethality caused by inactivation of a 'target' gene. We use PROPER to predict multicopy suppression in Escherichia coli, achieving highly significant overlap with published cases (hypergeometric p = 4.4e-13). We then validate three novel predicted target-replacer gene pairs in new multicopy suppression experiments. We next go beyond PROPER and develop a network-based approach, GEM-PROPER, that integrates PROPER with genome-scale metabolic modeling to predict promiscuous replacements via alternative metabolic pathways. GEM-PROPER predicts a new indirect replacer (thiG) for an essential enzyme (pdxB) in production of pyridoxal 5'-phosphate (the active form of Vitamin B-6), which we validate experimentally via multicopy suppression. We perform a structural analysis of thiG to determine its potential promiscuous active site, which we validate experimentally by inactivating the pertaining residues and showing a loss of replacer activity. Thus, this study is a successful example where a computational investigation leads to a network-based identification of an indirect promiscuous replacement of a key metabolic enzyme, which would have been extremely difficult to identify directly. C1 [Oberhardt, Matthew A.; Zarecki, Raphy; Ruppin, Eytan] Tel Aviv Univ, Sch Comp Sci, IL-69978 Tel Aviv, Israel. [Oberhardt, Matthew A.; Zarecki, Raphy; Ruppin, Eytan] Tel Aviv Univ, Sackler Sch Med, IL-69978 Tel Aviv, Israel. [Oberhardt, Matthew A.; Reshef, Leah; Schreiber, Rachel; Gophna, Uri] Tel Aviv Univ, Fac Life Sci, Dept Mol Microbiol & Biotechnol, IL-69978 Tel Aviv, Israel. [Oberhardt, Matthew A.; Ruppin, Eytan] Univ Maryland, Dept Comp Sci, Ctr Bioinformat & Computat Biol, College Pk, MD 20742 USA. [Xia, Fangfang; Henry, Christopher S.] Argonne Natl Lab, Div Math & Comp Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. [Duran-Frigola, Miguel] Inst Res Biomed IRB Barcelona, Joint IRB BSC CRG Program Computat Biol, Barcelona, Spain. [Ben-Tal, Nir] Tel Aviv Univ, George S Wise Fac Life Sci, Dept Biochem & Mol Biol, IL-69978 Tel Aviv, Israel. [Dwyer, Daniel J.] Univ Maryland, Inst Phys Sci & Technol, Dept Cell Biol & Mol Genet, Dept Bioengn,Maryland Pathogen Res Inst, College Pk, MD 20742 USA. RP Oberhardt, MA; Ruppin, E (reprint author), Tel Aviv Univ, Sch Comp Sci, IL-69978 Tel Aviv, Israel.; Oberhardt, MA; Ruppin, E (reprint author), Tel Aviv Univ, Sackler Sch Med, IL-69978 Tel Aviv, Israel.; Oberhardt, MA (reprint author), Tel Aviv Univ, Fac Life Sci, Dept Mol Microbiol & Biotechnol, IL-69978 Tel Aviv, Israel.; Oberhardt, MA; Ruppin, E (reprint author), Univ Maryland, Dept Comp Sci, Ctr Bioinformat & Computat Biol, College Pk, MD 20742 USA. EM mattoby@gmail.com; ruppin@post.tau.ac.il FU Whitaker Foundation (Whitaker International Scholars Program); Dan David Fellowship; European Union FP7 INFECT project; ERA-Net Plant project; I-CORE Program of the Planning and Budgeting Committee and The Israel Science Foundation [41/11]; McDonnell foundation; German-Israeli Project Cooperation (DIP); Spanish FPU grant [FPU_2013]; FEBS short term fellowship of I-CORE Program of the Planning and Budgeting Committee and The Israel Science Foundation [1775/12] FX The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. Funding agencies: (MO) Whitaker Foundation (Whitaker International Scholars Program) (http://www.whitaker.org/grants/fellows-scholars) (MO) Dan David Fellowship (http://www.dandavidprize.org/scholarship-applications) (ER) European Union FP7 INFECT project (http://www.fp7infect.eu/) ERA-Net Plant project (http://www.erapg.org/publicpage.m?key=everyone&trail=/ everyone) ER) I-CORE Program of the Planning and Budgeting Committee and The Israel Science Foundation (grant No 41/11) (www.i-core.org.il/ISF) (UG) McDonnell foundation (https://www.jsmf.org/)(UG) German-Israeli Project Cooperation (DIP) (http://www.dfg.de/en/research_funding/programmes/international_cooperat ion/german_israeli_cooperation/) (MD) Spanish FPU grant (http://cepima.upc.edu/positions/FPU_2013) (MD) FEBS short term fellowship (http://www.febs.org/our-activities/fellowships/febs-shortterm-fellowshi ps/guidelines-for-febs-short-termfellowships) (NBT) Grant No. 1775/12 of the I-CORE Program of the Planning and Budgeting Committee and The Israel Science Foundation NR 41 TC 2 Z9 2 U1 3 U2 6 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1553-734X EI 1553-7358 J9 PLOS COMPUT BIOL JI PLoS Comput. Biol. PD JAN PY 2016 VL 12 IS 1 AR e1004705 DI 10.1371/journal.pcbi.1004705 PG 19 WC Biochemical Research Methods; Mathematical & Computational Biology SC Biochemistry & Molecular Biology; Mathematical & Computational Biology GA DC6YS UT WOS:000369366100034 PM 26821166 ER PT J AU Pandrea, I Xu, CL Stock, JL Frank, DN Ma, DZ Policicchio, BB He, TY Kristoff, J Cornell, E Haret-Richter, GS Trichel, A Ribeiro, RM Tracy, R Wilson, C Landay, AL Apetrei, C AF Pandrea, Ivona Xu, Cuiling Stock, Jennifer L. Frank, Daniel N. Ma, Dongzhu Policicchio, Benjamin B. He, Tianyu Kristoff, Jan Cornell, Elaine Haret-Richter, George S. Trichel, Anita Ribeiro, Ruy M. Tracy, Russell Wilson, Cara Landay, Alan L. Apetrei, Cristian TI Antibiotic and Antiinflammatory Therapy Transiently Reduces Inflammation and Hypercoagulation in Acutely SIV-Infected Pigtailed Macaques SO PLOS PATHOGENS LA English DT Article ID CD4(+) T-CELLS; AFRICAN-GREEN MONKEYS; CHRONIC HIV-INFECTION; SYSTEMIC IMMUNE ACTIVATION; RIBOSOMAL-RNA GENES; MICROBIAL TRANSLOCATION; ANTIRETROVIRAL THERAPY; NATURAL HOSTS; DISEASE PROGRESSION; VIRAL REPLICATION AB Increased chronic immune activation and inflammation are hallmarks of HIV/SIV infection and are highly correlated with progression to AIDS and development of non-AIDS comorbidities, such as hypercoagulability and cardiovascular disease. Intestinal dysfunction resulting in microbial translocation has been proposed as a lead cause of systemic immune activation and hypercoagulability in HIV/SIV infection. Our goal was to assess the biological and clinical impact of a therapeutic strategy designed to reduce microbial translocation through reduction of the microbial content of the intestine (Rifaximin-RFX) and of gut inflammation (Sulfasalazine-SFZ). RFX is an intraluminal antibiotic that was successfully used in patients with hepatic encephalopathy. SFZ is an antiinflammatory drug successfully used in patients with mild to moderate inflammatory bowel disease. Both these clinical conditions are associated with increased microbial translocation, similar to HIV-infected patients. Treatment was administered for 90 days to five acutely SIV-infected pigtailed macaques (PTMs) starting at the time of infection; seven untreated SIVsab-infected PTMs were used as controls. RFX+ SFZ were also administered for 90 days to three chronically SIVsab-infected PTMs. RFX+ SFZ administration during acute SIVsab infection of PTMs resulted in: significantly lower microbial translocation, lower systemic immune activation, lower viral replication, better preservation of mucosal CD4(+) T cells and significantly lower levels of hypercoagulation biomarkers. This effect was clear during the first 40 days of treatment and was lost during the last stages of treatment. Administration of RFX+SFZ to chronically SIVsab-infected PTMs had no discernible effect on infection. Our data thus indicate that early RFX+SFZ administration transiently improves the natural history of acute and postacute SIV infection, but has no effect during chronic infection. C1 [Pandrea, Ivona; Xu, Cuiling; Stock, Jennifer L.; Ma, Dongzhu; Policicchio, Benjamin B.; He, Tianyu; Kristoff, Jan; Haret-Richter, George S.; Trichel, Anita; Apetrei, Cristian] Univ Pittsburgh, Ctr Vaccine Res, Pittsburgh, PA USA. [Pandrea, Ivona] Univ Pittsburgh, Sch Med, Dept Pathol, Pittsburgh, PA USA. [Frank, Daniel N.; Wilson, Cara] Univ Colorado, Dept Med, Aurora, CO USA. [Ma, Dongzhu; Apetrei, Cristian] Univ Pittsburgh, Sch Med, Dept Microbiol & Mol Genet, Pittsburgh, PA USA. [Cornell, Elaine; Tracy, Russell] Univ Vermont, Dept Pathol & Lab Med, Burlington, VT USA. [Trichel, Anita] Univ Pittsburgh, Sch Med, Div Lab Anim Resources, Pittsburgh, PA USA. [Ribeiro, Ruy M.] Los Alamos Natl Lab, Theoret Biol & Biophys Grp, Los Alamos, NM USA. [Landay, Alan L.] Rush Univ, Med Ctr, Dept Immunol & Microbiol, Chicago, IL 60612 USA. RP Pandrea, I (reprint author), Univ Pittsburgh, Ctr Vaccine Res, Pittsburgh, PA USA.; Pandrea, I (reprint author), Univ Pittsburgh, Sch Med, Dept Pathol, Pittsburgh, PA USA. EM pandrea@pitt.edu OI Ribeiro, Ruy/0000-0002-3988-8241 FU NIH/NIBHL/NCRR [RO1 HL117715, R01 RR025781] FX This work was supported by NIH/NIBHL/NCRR grants RO1 HL117715 (IP) and R01 RR025781 (CA and IP). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 90 TC 4 Z9 4 U1 0 U2 1 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1553-7366 EI 1553-7374 J9 PLOS PATHOG JI PLoS Pathog. PD JAN PY 2016 VL 12 IS 1 AR e1005384 DI 10.1371/journal.ppat.1005384 PG 26 WC Microbiology; Parasitology; Virology SC Microbiology; Parasitology; Virology GA DC7BX UT WOS:000369374500038 PM 26764484 ER PT J AU Choi, MJ Park, HK Yun, GS Nam, YB Choe, GH Lee, W Jardin, S AF Choi, M. J. Park, H. K. Yun, G. S. Nam, Y. B. Choe, G. H. Lee, W. Jardin, S. TI Post calibration of the two-dimensional electron cyclotron emission imaging instrument with electron temperature characteristics of the magnetohydrodynamic instabilities SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID FLUCTUATION MEASUREMENTS; SAWTOOTH CRASHES; TOKAMAK PLASMAS; DENSITY AB The electron cyclotron emission imaging (ECEI) instrument is widely used to study the local electron temperature (T-e) fluctuations by measuring the ECE intensity I-ECE proportional to T-e in tokamak plasmas. The ECEI measurement is often processed in a normalized fluctuation quantity against the time averaged value due to complication in absolute calibration. In this paper, the ECEI channels are relatively calibrated using the flat T-e assumption of the sawtooth crash or the tearing mode island and a proper extrapolation. The 2-D relatively calibrated electron temperature (T-e,T-rel) images are reconstructed and the displacement amplitude of the magnetohydrodynamic modes can be measured for the accurate quantitative growth analysis. (C) 2016 AIP Publishing LLC. C1 [Choi, M. J.; Park, H. K.] Natl Fus Res Inst, Daejeon 34133, South Korea. [Park, H. K.; Lee, W.] Ulsan Natl Inst Sci & Technol, Ulsan 689798, South Korea. [Yun, G. S.; Nam, Y. B.; Choe, G. H.] Pohang Univ Sci & Technol, Pohang 790784, Gyeongbuk, South Korea. [Jardin, S.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. RP Choi, MJ (reprint author), Natl Fus Res Inst, Daejeon 34133, South Korea. EM mjchoi@nfri.re.kr FU Korea Ministry of Science, ICT and Future Planning [OR1509]; NRF Korea [NRF-2014M1A7A1A03029865, NRF-2014M1A7A1A03029881]; U.S. Department of Energy [DE-AC02-09CH1146]; SciDAC Center for Extended MHD Modeling FX This work is supported by Korea Ministry of Science, ICT and Future Planning under Contract No. OR1509, NRF Korea under Grant Nos. NRF-2014M1A7A1A03029865 and NRF-2014M1A7A1A03029881 and partially supported by the U.S. Department of Energy under Award No. DE-AC02-09CH1146 and the SciDAC Center for Extended MHD Modeling. NR 33 TC 0 Z9 0 U1 2 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD JAN PY 2016 VL 87 IS 1 AR 013506 DI 10.1063/1.4940030 PG 8 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA DC7WH UT WOS:000369430900020 PM 26827320 ER PT J AU Lee, JH Tung, IC Chang, SH Bhattacharya, A Fong, DD Freeland, JW Hong, H AF Lee, J. H. Tung, I. C. Chang, S. -H. Bhattacharya, A. Fong, D. D. Freeland, J. W. Hong, Hawoong TI In situ surface/interface x-ray diffractometer for oxide molecular beam epitaxy SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID DIFFRACTION; GROWTH AB In situ studies of oxide molecular beam epitaxy by synchrotron x-ray scattering has been made possible by upgrading an existing UHV/molecular beam epitaxy (MBE) six-circle diffractometer system. For oxide MBE growth, pure ozone delivery to the chamber has been made available, and several new deposition sources have been made available on a new 12 in. CF (ConFlat, a registered trademark of Varian, Inc.) flange. X-ray diffraction has been used as a major probe for film growth and structures for the system. In the original design, electron diffraction was intended for the secondary diagnostics available without the necessity of the x-ray and located at separate positions. Deposition of films was made possible at the two diagnostic positions. And, the aiming of the evaporation sources is fixed to the point between two locations. Ozone can be supplied through two separate nozzles for each location. Also two separate thickness monitors are installed. Additional features of the equipment are also presented together with the data taken during typical oxide film growth to illustrate the depth of information available via in situ x-ray techniques. (C) 2016 AIP Publishing LLC. C1 [Lee, J. H.; Tung, I. C.; Freeland, J. W.; Hong, Hawoong] Argonne Natl Lab, Adv Photon Source, 9700 S Cass Ave, Argonne, IL 60439 USA. [Tung, I. C.] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. [Chang, S. -H.; Bhattacharya, A.; Fong, D. D.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. [Lee, J. H.] Korean Atom Energy Res Inst, 111 Daedeok Daero,989 Beon Gil, Daejeon, South Korea. [Chang, S. -H.] Pukyong Natl Univ, Dept Phys, 45 Yongso Ro, Busan, South Korea. RP Hong, H (reprint author), Argonne Natl Lab, Adv Photon Source, 9700 S Cass Ave, Argonne, IL 60439 USA. EM hhong@aps.anl.gov RI Bhattacharya, Anand/G-1645-2011; OI Bhattacharya, Anand/0000-0002-6839-6860; Tung, I-Cheng/0000-0002-6093-1400 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX The authors acknowledge discussions with D. G. Schlom, and S. A. Chambers. S.H.C., A.B., and D.D.F. were supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division. Work performed at Argonne National Laboratory, including the Advanced Photon Source, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. NR 12 TC 1 Z9 1 U1 1 U2 9 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD JAN PY 2016 VL 87 IS 1 AR 013901 DI 10.1063/1.4939100 PG 5 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA DC7WH UT WOS:000369430900027 PM 26827327 ER PT J AU Mauro, NA Vogt, AJ Derendorf, KS Johnson, ML Rustan, GE Quirinale, DG Kreyssig, A Lokshin, KA Neuefeind, JC An, K Wang, XL Goldman, AI Egami, T Kelton, KF AF Mauro, N. A. Vogt, A. J. Derendorf, K. S. Johnson, M. L. Rustan, G. E. Quirinale, D. G. Kreyssig, A. Lokshin, K. A. Neuefeind, J. C. An, Ke Wang, Xun-Li Goldman, A. I. Egami, T. Kelton, K. F. TI Electrostatic levitation facility optimized for neutron diffraction studies of high temperature liquids at a spallation neutron source SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID X-RAY-DIFFRACTION; MEDIUM-RANGE ORDER; METALLIC GLASSES; MELTS AB Neutron diffraction studies of metallic liquids provide valuable information about inherent topological and chemical ordering on multiple length scales as well as insight into dynamical processes at the level of a few atoms. However, there exist very few facilities in the world that allow such studies to be made of reactive metallic liquids in a containerless environment, and these are designed for use at reactor-based neutron sources. We present an electrostatic levitation facility, NESL (for Neutron ElectroStatic Levitator), which takes advantage of the enhanced capabilities and increased neutron flux available at spallation neutron sources (SNSs). NESL enables high quality elastic and inelastic neutron scattering experiments to be made of reactive metallic and other liquids in the equilibrium and supercooled temperature regime. The apparatus is comprised of a high vacuum chamber, external and internal neutron collimation optics, and a sample exchange mechanism that allows up to 30 samples to be processed between chamber openings. Two heating lasers allow excellent sample temperature homogeneity, even for samples approaching 500 mg, and an automated temperature control system allows isothermal measurements to be conducted for times approaching 2 h in the liquid state, with variations in the average sample temperature of less than 0.5%. To demonstrate the capabilities of the facility for elastic scattering studies of liquids, a high quality total structure factor for Zr64Ni36 measured slightly above the liquidus temperature is presented from experiments conducted on the nanoscale-ordered materials diffractometer (NOMAD) beam line at the SNS after only 30 min of acquisition time for a small sample (similar to 100 mg). (C) 2016 AIP Publishing LLC. C1 [Mauro, N. A.] North Cent Coll, Dept Phys, Naperville, IL 60540 USA. [Vogt, A. J.] Oak Ridge Natl Lab, Instrument & Source Div, Oak Ridge, TN 37831 USA. [Derendorf, K. S.] Washington Univ, Mech Engn & Mat Sci, St Louis, MO 63130 USA. [Johnson, M. L.; Kelton, K. F.] Washington Univ, Dept Phys, 1 Brookings Dr, St Louis, MO 63130 USA. [Johnson, M. L.; Kelton, K. F.] Washington Univ, Inst Mat Sci & Engn, 1 Brookings Dr, St Louis, MO 63130 USA. [Rustan, G. E.; Quirinale, D. G.; Kreyssig, A.; Goldman, A. I.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Kreyssig, A.] Ames Lab, Div Mat Sci & Engn, Ames, IA 50011 USA. [Lokshin, K. A.; Egami, T.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Lokshin, K. A.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. [Neuefeind, J. C.; An, Ke] Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. [Wang, Xun-Li] City Univ Hong Kong, Dept Phys & Mat Sci, 83 Tat Chee Ave, Kowloon, Hong Kong, Peoples R China. [Egami, T.] Univ Tennessee, Joint Inst Neutron Sci, Dept Phys & Astron, Knoxville, TN 37996 USA. RP Mauro, NA (reprint author), North Cent Coll, Dept Phys, Naperville, IL 60540 USA. EM namauro@noctrl.edu RI An, Ke/G-5226-2011; Neuefeind, Joerg/D-9990-2015; OI An, Ke/0000-0002-6093-429X; Neuefeind, Joerg/0000-0002-0563-1544; Johnson, Mark/0000-0003-2022-9163; Wang, Xun-Li/0000-0003-4060-8777; Vogt, Adam/0000-0002-8448-4588 FU National Science Foundation [DMR-0959465, DMR-1308099]; U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering [DE-AC02-07CH11358] FX The design, construction and testing of NESL were supported by the National Science Foundation under Grant No. DMR-0959465. The work at Iowa State University was supported by the National Science Foundation under Grant No. DMR-1308099. A.K. acknowledges partial support from the U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering under Contract No. DE-AC02-07CH11358. Use of the Spallation Neutron Source at Oak Ridge National Laboratory was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Scientific User Facilities Division. Help from Tony Biondo, Justin Carmichael, John Carruth, Cory Fletcher, Todd Hardt, Kenneth Herwig, Denny Huelsman, Mark Loguillo, Mark Rennich, and Harley Skorpenske is gratefully acknowledged. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the NSF. NR 34 TC 3 Z9 3 U1 9 U2 35 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD JAN PY 2016 VL 87 IS 1 AR 013904 DI 10.1063/1.4939194 PG 8 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA DC7WH UT WOS:000369430900030 PM 26827330 ER PT J AU Shukla, RA Achanta, VG Dugad, SR Freeman, J Garde, CS Gupta, SK Khandekar, PD Kurup, AM Lokhandwala, SS Los, S Prabhu, SS Rakshe, PS AF Shukla, R. A. Achanta, V. G. Dugad, S. R. Freeman, J. Garde, C. S. Gupta, S. K. Khandekar, P. D. Kurup, A. M. Lokhandwala, S. S. Los, S. Prabhu, S. S. Rakshe, P. S. TI Multi-channel programmable power supply with temperature compensation for silicon sensors SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID PET; PHOTOMULTIPLIER; STABILIZATION; GRAPES-3; GAIN AB Silicon Photo-Multipliers (SiPMs) are increasingly becoming popular for discrete photon counting applications due to the wealth of advantages they offer over conventional photo-detectors such as photo-multiplier tubes and hybrid photo-diodes. SiPMs are used in variety of applications ranging from high energy physics and nuclear physics experiments to medical diagnostics. The gain of a SiPM is directly proportional to the difference between applied and breakdown voltage of the device. However, the breakdown voltage depends critically on the ambient temperature and has a large temperature co-efficient in the range of 40-60 mV/degrees C resulting in a typical gain variation of 3%-5%/degrees C [Dinu et al., in IEEE Nuclear Science Symposium, Medical Imaging Conference and 17th Room Temperature Semiconductor Detector Workshop (IEEE, 2010), p. 215]. We plan to use the SiPM as a replacement for PMT in the cosmic ray experiment (GRAPES-3) at Ooty [Gupta et al., Nucl. Instrum. Methods Phys. Res., Sect. A 540, 311 (2005)]. There the SiPMs will be operated in an outdoor environment subjected to temperature variation of about 15 degrees C over a day. A gain variation of more than 50% was observed for such large variations in the temperature. To stabilize the gain of the SiPM under such operating conditions, a low-cost, multi-channel programmable power supply (0-90 V) was designed that simultaneously provides the bias voltage to 16 SiPMs. The programmable power supply (PPS) was designed to automatically adjust the operating voltage for each channel with a built-in closed loop temperature feedback mechanism. The PPS provides bias voltage with a precision of 6mV and measures the load current with a precision of 1 nA. Using this PPS, a gain stability of 0.5% for SiPM (Hamamatsu, S10931-050P) has been demonstrated over a wide temperature range of 15 degrees C. The design methodology of the PPS system, its validation, and the results of the tests carried out on the SiPM is presented in this article. The proposed design also has the capability of gain stabilization of devices with non-linear thermal response. (C) 2016 AIP Publishing LLC. C1 [Shukla, R. A.; Achanta, V. G.; Dugad, S. R.; Gupta, S. K.; Kurup, A. M.; Lokhandwala, S. S.; Prabhu, S. S.] Tata Inst Fundamental Res, Homi Bhabha Rd, Bombay 400005, Maharashtra, India. [Freeman, J.; Los, S.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Garde, C. S.; Khandekar, P. D.; Rakshe, P. S.] Vishwakarma Inst Informat Technol, Pune 411048, Maharashtra, India. [Gupta, S. K.; Rakshe, P. S.] Cosm Ray Lab, GRAPES Expt 3, Raj Bhavan 643001, Ooty, India. RP Dugad, SR (reprint author), Tata Inst Fundamental Res, Homi Bhabha Rd, Bombay 400005, Maharashtra, India. EM dugad@cern.ch NR 19 TC 1 Z9 1 U1 2 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD JAN PY 2016 VL 87 IS 1 AR 015114 DI 10.1063/1.4940424 PG 8 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA DC7WH UT WOS:000369430900060 PM 26827360 ER PT J AU Sjue, SKL Mariam, FG Merrill, FE Morris, CL Saunders, A AF Sjue, S. K. L. Mariam, F. G. Merrill, F. E. Morris, C. L. Saunders, A. TI High order magnetic optics for high dynamic range proton radiography at a kinetic energy of 800 MeV SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID MULTIPLE COULOMB SCATTERING; MONTE-CARLO SIMULATIONS; CHARGED-PARTICLES; COSY INFINITY AB Flash radiography with 800 MeV kinetic energy protons at Los Alamos National Laboratory is an important experimental tool for investigations of dynamic material behavior driven by high explosives or pulsed power. The extraction of quantitative information about density fields in a dynamic experiment from proton generated images requires a high fidelity model of the proton imaging process. It is shown that accurate calculations of the transmission through the magnetic lens system require terms beyond second order for protons far from the tune energy. The approach used integrates the correlated multiple Coulomb scattering distribution simultaneously over the collimator and the image plane. Comparison with a series of static calibration images demonstrates the model's accurate reproduction of both the transmission and blur over a wide range of tune energies in an inverse identity lens that consists of four quadrupole electromagnets. (C) 2016 AIP Publishing LLC. C1 [Sjue, S. K. L.; Mariam, F. G.; Merrill, F. E.; Morris, C. L.; Saunders, A.] Los Alamos Natl Lab, Div Phys, Los Alamos, NM 87545 USA. RP Sjue, SKL (reprint author), Los Alamos Natl Lab, Div Phys, Los Alamos, NM 87545 USA. EM sjue@lanl.gov OI Morris, Christopher/0000-0003-2141-0255; Sjue, Sky/0000-0001-9458-1253 FU Advanced Radiography Science Campaign (C3) at Los Alamos National Laboratory FX Sky Sjue thanks John Zumbro for the original inspiration to learn how to use COSY INFINITY, as well as Alexis E. Schach von Wittenau for some illuminating comments. This work was supported by the Advanced Radiography Science Campaign (C3) at Los Alamos National Laboratory. NR 11 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD JAN PY 2016 VL 87 IS 1 AR 015110 DI 10.1063/1.4939822 PG 7 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA DC7WH UT WOS:000369430900056 PM 26827356 ER PT J AU Wang, CL Riedel, RA AF Wang, C. L. Riedel, R. A. TI Improved neutron-gamma discrimination for a Li-6-glass neutron detector using digital signal analysis methods SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID PULSE-SHAPE DISCRIMINATION; SCINTILLATORS; EFFICIENCY; CAMERA AB A Li-6-glass scintillator (GS20) based neutron Anger camera was developed for time-of-flight single-crystal diffraction instruments at Spallation Neutron Source. Traditional Pulse-Height Analysis (PHA) for Neutron-Gamma Discrimination (NGD) resulted in the neutron-gamma efficiency ratio (defined as NGD ratio) on the order of 10(4). The NGD ratios of Anger cameras need to be improved for broader applications including neutron reflectometers. For this purpose, six digital signal analysis methods of individual waveforms acquired from photomultiplier tubes were proposed using (i) charge integration, (ii) pulse-amplitude histograms, (iii) power spectrum analysis combined with the maximum pulse-amplitude, (iv) two event parameters (a(1), b(0)) obtained from a Wiener filter, (v) an effective amplitude (m) obtained from an adaptive least-mean-square filter, and (vi) a cross-correlation coefficient between individual and reference waveforms. The NGD ratios are about 70 times those from the traditional PHA method. Our results indicate the NGD capabilities of neutron Anger cameras based on GS20 scintillators can be significantly improved with digital signal analysis methods. (C) 2016 AIP Publishing LLC. C1 [Wang, C. L.; Riedel, R. A.] Oak Ridge Natl Lab, Instrument & Source Div, Neutron Sci Directorate, Oak Ridge, TN 37831 USA. RP Wang, CL (reprint author), Oak Ridge Natl Lab, Instrument & Source Div, Neutron Sci Directorate, Oak Ridge, TN 37831 USA. EM wangc@ornl.gov FU Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy FX We acknowledge discussion with K. W. Herwig, experimental help from C. A. Montcalm and B. W. Hannan, and discussion with E. B. Iverson on fast neutrons and high- energy background in the SNS. Critical comments from the two referees are also acknowledged. This work was supported by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy. NR 30 TC 0 Z9 0 U1 7 U2 14 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD JAN PY 2016 VL 87 IS 1 AR 013301 DI 10.1063/1.4939821 PG 8 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA DC7WH UT WOS:000369430900014 PM 26827314 ER PT J AU Maiti, A AF Maiti, Amitesh TI A geometry-based approach to determining time-temperature superposition shifts in aging experiments SO RHEOLOGICA ACTA LA English DT Article DE Time-temperature superposition; Creep; Activation energy ID COMPRESSION SET; RELAXATION; ALGORITHM; FORM AB A powerful way to expand the time and frequency range of material properties is through a method called time-temperature superposition (TTS). Traditionally, TTS has been applied to the dynamical mechanical and flow properties of thermo-rheologically simple materials, where a well-defined master curve can be objectively and accurately obtained by appropriate shifts of curves at different temperatures. However, TTS analysis can also be useful in many other situations where there is scatter in the data and where the principle holds only approximately. In such cases, shifting curves can become a subjective exercise and can often lead to significant errors in the long-term prediction. This mandates the need for an objective method of determining TTS shifts. Here, we adopt a method based on minimizing the "arc length" of the master curve, which is designed to work in situations where there is overlapping data at successive temperatures. We examine the accuracy of the method as a function of increasing noise in the data, and explore the effectiveness of data smoothing prior to TTS shifting. We validate the method using existing experimental data on the creep strain of an aramid fiber and the powder coarsening of an energetic material. C1 [Maiti, Amitesh] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Maiti, A (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM amaiti@llnl.gov FU US Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 23 TC 1 Z9 1 U1 2 U2 4 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0035-4511 EI 1435-1528 J9 RHEOL ACTA JI Rheol. Acta PD JAN PY 2016 VL 55 IS 1 BP 83 EP 90 DI 10.1007/s00397-015-0898-z PG 8 WC Mechanics SC Mechanics GA DC6FP UT WOS:000369315500007 ER PT J AU Tulli, LG Wang, WJ Rullaud, V Lindemann, WR Kuzmenko, I Vaknin, D Shahgaldian, P AF Tulli, Ludovico G. Wang, Wenjie Rullaud, Vanessa Lindemann, William R. Kuzmenko, Ivan Vaknin, David Shahgaldian, Patrick TI Binding of calixarene-based Langmuir monolayers to mercury chloride is dependent on the amphiphile structure SO RSC ADVANCES LA English DT Article ID AIR/WATER INTERFACE; WATER; IONS; COMPLEXATION; FLUORESCENT; MOLECULES; CATIONS; ANION; FILMS; LEAD AB Two amphiphilic calix[4]arenes bearing four dodecyl chains at the lower rim and two amino functions (vicinal and distal) at the para-phenolic positions have been synthesized. Surface-pressure versus molecular-area isotherms reveal that Langmuir monolayers of the two regioisomers show considerably distinct self-assembly behaviors at the air-water interface. Compression isotherms, Brewster angle microscopy and synchrotron-based X-ray near-total-reflection fluorescence, X-ray reflectivity and grazing incidence X-ray diffraction reveal that the monolayers of the two diamino calix[4] arene derivatives and those of their structural analogues bearing four amino moieties in para positions exhibit significant differences in their binding properties towards HgCl2 despite the structural and functional similarity among the macrocycles. C1 [Tulli, Ludovico G.; Rullaud, Vanessa; Shahgaldian, Patrick] Univ Appl Sci & Arts Northwestern Switzerland, Sch Life Sci, Inst Chem & Bioanalyt, Grundenstr 40, CH-4132 Muttenz, Switzerland. [Wang, Wenjie; Lindemann, William R.; Vaknin, David] Iowa State Univ, Dept Phys & Astron, Ames Lab, Ames, IA 50011 USA. [Kuzmenko, Ivan] Argonne Natl Lab, Adv Photon Source, Lemont, IL USA. [Rullaud, Vanessa] ZHAW Zurich Univ Appl Sci, Life Sci & Facil Management, Einsiedlerstr 31, CH-8820 Wadenswil, Switzerland. RP Shahgaldian, P (reprint author), Univ Appl Sci & Arts Northwestern Switzerland, Sch Life Sci, Inst Chem & Bioanalyt, Grundenstr 40, CH-4132 Muttenz, Switzerland. EM patrick.shahgaldian@.nw.ch RI Vaknin, David/B-3302-2009; OI Vaknin, David/0000-0002-0899-9248; Lindemann, William/0000-0002-5967-3192 FU Swiss Nanoscience Institute (SNI); Swiss National Science Foundation (SNSF) [CalixCargo 2]; Office of Basic Energy Sciences, U.S. Department of Energy [DEAC02-07CH11358]; U.S. Department of Energy, Basic Energy Sciences, Office of Science [DE-AC02-06CH11357] FX The financial support from the Swiss Nanoscience Institute (SNI, grant NanoMorph) and the Swiss National Science Foundation (SNSF, grant CalixCargo 2) is gratefully acknowledged. The work at the Ames Laboratory is supported by the Office of Basic Energy Sciences, U.S. Department of Energy under Contract No DEAC02-07CH11358. X-ray diffraction at the Advanced Photon Source is supported by the U.S. Department of Energy, Basic Energy Sciences, Office of Science, under Contract No. DE-AC02-06CH11357. NR 35 TC 1 Z9 1 U1 4 U2 13 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2016 VL 6 IS 11 BP 9278 EP 9285 DI 10.1039/c5ra25470a PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA DC9BQ UT WOS:000369515900089 ER PT J AU Sun, C Zhou, R Jianan, E Sun, JQ Su, Y Ren, HJ AF Sun, Chao Zhou, Rui Jianan, E. Sun, Jiaqiang Su, Yu Ren, Hejun TI Ascorbic acid-coated Fe3O4 nanoparticles as a novel heterogeneous catalyst of persulfate for improving the degradation of 2,4-dichlorophenol SO RSC ADVANCES LA English DT Article ID THERMALLY ACTIVATED PERSULFATE; IN-SITU REMEDIATION; ZERO-VALENT IRON; AQUEOUS-SOLUTION; MAGNETIC NANOPARTICLES; ORGANIC POLLUTANTS; FERROUS ION; HORSERADISH-PEROXIDASE; OXIDATIVE-DEGRADATION; INORGANIC RADICALS AB Magnetic nanoscaled ascorbic acid/magnetite (H(2)A/Fe3O4) composite was prepared by oxidative polymerization and proposed as a novel heterogeneous catalyst of persulfate (PS) for improved degradation of 2,4-dichlorophenol (2,4-DCP). The composite was fully characterized and evaluated in terms of catalytic activity, effect of reaction parameters, iron ion leaching, and identification of primary reaction oxidants, as well as the possible role of H2A. The degradation efficiency of 2,4-DCP reached 98.5% within 150 min using the H(2)A/Fe3O4 nanocomposite compared with only 35.1% under the same conditions for pure nano Fe3O4. This result indicated an enhancement in the performance of activated PS. The findings of this study provide some new insights into the potential of using H(2)A to enhance the performance of Fe3O4 nanoparticles in the activation of PS for improving the degradation of organic pollutants. C1 [Sun, Chao; Zhou, Rui; Jianan, E.; Sun, Jiaqiang; Su, Yu; Ren, Hejun] Jilin Univ, Coll Environm & Resources, Key Lab Groundwater Resources & Environm, Minist Educ, 2519 Jiefang Rd, Changchun 130021, Peoples R China. [Zhou, Rui] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Ren, HJ (reprint author), Jilin Univ, Coll Environm & Resources, Key Lab Groundwater Resources & Environm, Minist Educ, 2519 Jiefang Rd, Changchun 130021, Peoples R China. EM renhejun@jlu.edu.cn FU National Natural Science Foundation of China [41302184]; Scientific Frontier and Interdisciplinary Research Project of Jilin University; Outstanding Youth Cultivation Plan of Jilin University; Promotion of Innovation Ability of Beijing Municipal Universities Project by Beijing Municipal Education Commission [TJSHG201310772028]; Graduate Innovation Fund of Jilin University [2015112]; Key Laboratory of Groundwater Resources and Environment of Ministry of Education (Jilin University) FX This work is financially supported by the National Natural Science Foundation of China (Grant No. 41302184), Scientific Frontier and Interdisciplinary Research Project of Jilin University, Outstanding Youth Cultivation Plan of Jilin University, Promotion of Innovation Ability of Beijing Municipal Universities Project by Beijing Municipal Education Commission (Grant No. TJSHG201310772028), and Graduate Innovation Fund of Jilin University (Grant No. 2015112). Key Laboratory of Groundwater Resources and Environment of Ministry of Education (Jilin University) is acknowledged for providing support to the work. NR 53 TC 2 Z9 2 U1 17 U2 51 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2016 VL 6 IS 13 BP 10633 EP 10640 DI 10.1039/c5ra22491h PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA DC9JO UT WOS:000369537900051 ER PT J AU Lin, L Saad, Y Yang, C AF Lin, Lin Saad, Yousef Yang, Chao TI Approximating Spectral Densities of Large Matrices SO SIAM REVIEW LA English DT Article DE spectral density; density of states; large scale sparse matrix; approximation of distribution; quantum mechanics ID MAXIMUM-ENTROPY APPROACH; OF-STATES; MOMENTS; EIGENVALUES; ALGORITHM; RECURSION; SYSTEMS; BANDS AB In physics, it is sometimes desirable to compute the so-called density of states (DOS), also known as the spectral density, of a real symmetric matrix A. The spectral density can be viewed as a probability density distribution that measures the likelihood of finding eigenvalues near some point on the real line. The most straightforward way to obtain this density is to compute all eigenvalues of A, but this approach is generally costly and wasteful, especially for matrices of large dimension. There exist alternative methods that allow us to estimate the spectral density function at much lower cost. The major computational cost of these methods is in multiplying A with a number of vectors, which makes them appealing for large-scale problems where products of the matrix A with arbitrary vectors are relatively inexpensive. This article defines the problem of estimating the spectral density carefully and discusses how to measure the accuracy of an approximate spectral density. It then surveys a few known methods for estimating the spectral density and considers variations of existing methods. All methods are discussed from a numerical linear algebra point of view. C1 [Lin, Lin] Univ Calif Berkeley, Dept Math, Berkeley, CA 94720 USA. [Lin, Lin; Yang, Chao] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. [Saad, Yousef] Univ Minnesota, Dept Comp Sci & Engn, St Paul, MN 55455 USA. RP Lin, L (reprint author), Univ Calif Berkeley, Dept Math, Berkeley, CA 94720 USA.; Lin, L; Yang, C (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA.; Saad, Y (reprint author), Univ Minnesota, Dept Comp Sci & Engn, St Paul, MN 55455 USA. EM linlin@math.berkeley.edu; saad@cs.umn.edu; cyang@lbl.gov FU Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under U.S. Department of Energy [DE-AC02-05CH11231]; Scientific Discovery through the Advanced Computing (SciDAC) program - U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences [DE-SC0008877] FX The work of the first and third authors was partially supported by the Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under U.S. Department of Energy contract DE-AC02-05CH11231. The work of the second and third authors was partially supported by the Scientific Discovery through the Advanced Computing (SciDAC) program funded by the U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences through grant DE-SC0008877. NR 46 TC 5 Z9 5 U1 0 U2 2 PU SIAM PUBLICATIONS PI PHILADELPHIA PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA SN 0036-1445 EI 1095-7200 J9 SIAM REV JI SIAM Rev. PY 2016 VL 58 IS 1 BP 34 EP 65 DI 10.1137/130934283 PG 32 WC Mathematics, Applied SC Mathematics GA DD1WC UT WOS:000369712500003 ER PT J AU Lam, AT VanDelinder, V Kabir, AMR Hess, H Bachand, GD Kakugo, A AF Lam, A. T. VanDelinder, V. Kabir, A. M. R. Hess, H. Bachand, G. D. Kakugo, A. TI Cytoskeletal motor-driven active self-assembly in in vitro systems SO SOFT MATTER LA English DT Review ID POWERED MICROTUBULE FILAMENTS; COUNTERCLOCKWISE MOTION; MOLECULAR SHUTTLES; BIOMOLECULAR MOTOR; ORGANIZATION; KINESIN; TRANSPORT; MOTILITY; LATTICE; FLUCTUATIONS AB Molecular motor-driven self-assembly has been an active area of soft matter research for the past decade. Because molecular motors transform chemical energy into mechanical work, systems which employ molecular motors to drive self-assembly processes are able to overcome kinetic and thermodynamic limits on assembly time, size, complexity, and structure. Here, we review the progress in elucidating and demonstrating the rules and capabilities of motor-driven active self-assembly. We focus on the types of structures created and the degree of control realized over these structures, and discuss the next steps necessary to achieve the full potential of this assembly mode which complements robotic manipulation and passive self-assembly. C1 [Lam, A. T.; Hess, H.] Columbia Univ, Dept Biomed Engn, 351 Engn Terrace,1210 Amsterdam Ave,MC 8904, New York, NY 10027 USA. [VanDelinder, V.; Bachand, G. D.] Sandia Natl Labs, Nanosyst Synth Anal Dept, POB 5800, Albuquerque, NM 87185 USA. [Kabir, A. M. R.; Kakugo, A.] Hokkaido Univ, Fac Sci, Sapporo, Hokkaido 0600810, Japan. [Kakugo, A.] Hokkaido Univ, Grad Sch Chem Sci & Engn, Sapporo, Hokkaido 0600810, Japan. RP Hess, H (reprint author), Columbia Univ, Dept Biomed Engn, 351 Engn Terrace,1210 Amsterdam Ave,MC 8904, New York, NY 10027 USA.; Bachand, GD (reprint author), Sandia Natl Labs, Nanosyst Synth Anal Dept, POB 5800, Albuquerque, NM 87185 USA.; Kakugo, A (reprint author), Hokkaido Univ, Fac Sci, Sapporo, Hokkaido 0600810, Japan.; Kakugo, A (reprint author), Hokkaido Univ, Grad Sch Chem Sci & Engn, Sapporo, Hokkaido 0600810, Japan. EM hhess@columbia.edu; gdbacha@sandia.gov; kakugo@sci.hokudai.ac.jp RI Hess, Henry/A-5224-2008; OI Hess, Henry/0000-0002-5617-606X; Bachand, George/0000-0002-3169-9980 FU US Army Research Office [W911NF-13-1-0390]; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering (BES-MSE); U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Japan Society for the Promotion of Science; Ministry of Education, Culture, Sports, Science, and Technology of Japan [24104004, 24104001] FX A. L. and H. H. gratefully acknowledge financial support from the US Army Research Office under grant W911NF-13-1-0390. V. V. and G. D. B gratefully acknowledge financial support by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering (BES-MSE). 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. A. M. R. K. and A. K. gratefully acknowledge the financial support from the Japan Society for the Promotion of Science and the Ministry of Education, Culture, Sports, Science, and Technology of Japan under Grant-in-Aid for Scientific Research on Innovative Areas (grant number 24104004 and 24104001). NR 62 TC 3 Z9 3 U1 4 U2 26 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1744-683X EI 1744-6848 J9 SOFT MATTER JI Soft Matter PY 2016 VL 12 IS 4 BP 988 EP 997 DI 10.1039/c5sm02042e PG 10 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA DD2JF UT WOS:000369747900001 PM 26576824 ER PT J AU Martin, JE Solis, KJ AF Martin, James E. Solis, Kyle J. TI Creating orbiting vorticity vectors in magnetic particle suspensions through field symmetry transitions-a route to multi-axis mixing SO SOFT MATTER LA English DT Article AB It has recently been reported that two types of triaxial electric or magnetic fields can drive vorticity in dielectric or magnetic particle suspensions, respectively. The first type-symmetry-breaking rational fields-consists of three mutually orthogonal fields, two alternating and one dc, and the second type-rational triads-consists of three mutually orthogonal alternating fields. In each case it can be shown through experiment and theory that the fluid vorticity vector is parallel to one of the three field components. For any given set of field frequencies this axis is invariant, but the sign and magnitude of the vorticity (at constant field strength) can be controlled by the phase angles of the alternating components and, at least for some symmetry-breaking rational fields, the direction of the dc field. In short, the locus of possible vorticity vectors is a 1-d set that is symmetric about zero and is along a field direction. In this paper we show that continuous, 3-d control of the vorticity vector is possible by progressively transitioning the field symmetry by applying a dc bias along one of the principal axes. Such biased rational triads are a combination of symmetry-breaking rational fields and rational triads. A surprising aspect of these transitions is that the locus of possible vorticity vectors for any given field bias is extremely complex, encompassing all three spatial dimensions. As a result, the evolution of a vorticity vector as the dc bias is increased is complex, with large components occurring along unexpected directions. More remarkable are the elaborate vorticity vector orbits that occur when one or more of the field frequencies are detuned. These orbits provide the basis for highly effective mixing strategies wherein the vorticity axis periodically explores a range of orientations and magnitudes. C1 [Martin, James E.; Solis, Kyle J.] Sandia Natl Labs, Nanomat Sci, POB 5800, Albuquerque, NM 87185 USA. RP Martin, JE (reprint author), Sandia Natl Labs, Nanomat Sci, POB 5800, Albuquerque, NM 87185 USA. EM jmartin@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Jerry Simmons via the Laboratory-Directed Research and Development (LDRD) office at Sandia National Laboratories FX Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. This work was supported by Jerry Simmons via the Laboratory-Directed Research and Development (LDRD) office at Sandia National Laboratories. We thank Matt Groo at Novamet for supplying the magnetic platelets. NR 15 TC 1 Z9 1 U1 1 U2 1 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1744-683X EI 1744-6848 J9 SOFT MATTER JI Soft Matter PY 2016 VL 12 IS 4 BP 1021 EP 1031 DI 10.1039/c5sm01975c PG 11 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA DD2JF UT WOS:000369747900005 PM 26549438 ER PT J AU Sanghapi, HK Ayyalasomayajula, KK Yueh, FY Singh, JP McIntyre, DL Jain, JC Nakano, J AF Sanghapi, Herve K. Ayyalasomayajula, Krishna K. Yueh, Fang Y. Singh, Jagdish P. McIntyre, Dustin L. Jain, Jinesh C. Nakano, Jinichiro TI Analysis of slags using laser-induced breakdown spectroscopy SO SPECTROCHIMICA ACTA PART B-ATOMIC SPECTROSCOPY LA English DT Article DE LIBS; ICP-OES; Slag; Internal standard; Multivariate analysis-partial least squares regression (PLS-R) ID QUANTITATIVE ELEMENTAL ANALYSIS; OPTICAL-EMISSION SPECTROMETRY; STEEL; FERROMANGANESE; METHODOLOGIES; BIOMASS; PLASMAS; MATRIX; CARBON AB The feasibility of laser-induced breakdown spectroscopy (LIES) for the analysis of gasification slags was investigated by comparing LIES results to the results of an ICP-OES analyzer. A small amount of slag sample was placed on a piece of double sided adhesive tape attached to a glass microscope slide and analyzed for Al, Ca, Fe, Si, and V which are major elements found in slags. The partial least squares regression (PLS-R) and univariate simple linear regression (SLR) calibration methods indicated that apart from V (accuracy up to +20%) the accuracy of analysis varies within 035-6.5% for SIR and 0.06-10% for PLS-R. A paired-sample t-test within the 95% confidence level yielded p-values greater than 0.05, meaning no appreciable statistical difference was observed between the univariate SIR with internal standardization and the multivariate PLS-R for most of the analytes. From the results obtained in this work, LIES response varies depending on the element and the technique used for quantitative analysis. Simultaneous use of the univariate calibration curves with internal standard (intensity ratio) and PLS regression in multi elemental analysis can help reduce the matrix effect of slags associated to their high variation in concentration. Overall, these results demonstrate the capability of LIES as an alternative technique for analyzing gasification slags. Estimated limits of detection for Al, Ca, Fe, Si and V were 0.167, 0.78, 0.171, 0.243 and 0.01 wt.%, respectively. (C) 2015 Elsevier B.V. All rights reserved. C1 [Sanghapi, Herve K.; Ayyalasomayajula, Krishna K.; Yueh, Fang Y.; Singh, Jagdish P.] Mississippi State Univ, Inst Clean Energy Technol, Starkville, MS 39759 USA. [Singh, Jagdish P.] King Saud Univ, Dept Phys, Riyadh, Saudi Arabia. [McIntyre, Dustin L.; Jain, Jinesh C.; Nakano, Jinichiro] NETL, Pittsburgh, PA 15236 USA. RP Singh, JP (reprint author), Mississippi State Univ, Inst Clean Energy Technol, Starkville, MS 39759 USA. EM singh@icet.msstate.edu FU U.S. Department of Energy FX This research was 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 29 TC 1 Z9 1 U1 6 U2 15 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0584-8547 J9 SPECTROCHIM ACTA B JI Spectroc. Acta Pt. B-Atom. Spectr. PD JAN 1 PY 2016 VL 115 BP 40 EP 45 DI 10.1016/j.sab.2015.10.009 PG 6 WC Spectroscopy SC Spectroscopy GA DC4TO UT WOS:000369213400006 ER PT J AU Ippolito, DL AbdulHameed, MDM Tawa, GJ Baer, CE Permenter, MG McDyre, BC Dennis, WE Boyle, MH Hobbs, CA Streicker, MA Snowden, BS Lewis, JA Wallqvist, A Stallings, JD AF Ippolito, Danielle L. AbdulHameed, Mohamed Diwan M. Tawa, Gregory J. Baer, Christine E. Permenter, Matthew G. McDyre, Bonna C. Dennis, William E. Boyle, Molly H. Hobbs, Cheryl A. Streicker, Michael A. Snowden, Bobbi S. Lewis, John A. Wallqvist, Anders Stallings, Jonathan D. TI Gene Expression Patterns Associated With Histopathology in Toxic Liver Fibrosis SO TOXICOLOGICAL SCIENCES LA English DT Article DE toxic liver injury; transcriptomics; bioinformatics; fibrosis; biomarkers; histopathology ID HEPATIC STELLATE CELLS; DIBENZO-P-DIOXINS; CARBON-TETRACHLORIDE; SUBCHRONIC/CHRONIC TOXICITY; GROWTH-FACTOR; 1,2,3,4,6,7,8-HEPTACHLORODIBENZO-P-DIOXIN HPCDD; CIRRHOTIC LIVER; LUNG FIBROSIS; MOUSE MODEL; SHORT-TERM AB Toxic industrial chemicals induce liver injury, which is difficult to diagnose without invasive procedures. Identifying indicators of end organ injury can complement exposure-based assays and improve predictive power. A multiplexed approach was used to experimentally evaluate a panel of 67 genes predicted to be associated with the fibrosis pathology by computationally mining DrugMatrix, a publicly available repository of gene microarray data. Five-day oral gavage studies in male Sprague Dawley rats dosed with varying concentrations of 3 fibrogenic compounds (allyl alcohol, carbon tetrachloride, and 4,4'-methylenedianiline) and 2 nonfibrogenic compounds (bromobenzene and dexamethasone) were conducted. Fibrosis was definitively diagnosed by histopathology. The 67-plex gene panel accurately diagnosed fibrosis in both microarray and multiplexed-gene expression assays. Necrosis and inflammatory infiltration were comorbid with fibrosis. ANOVA with contrasts identified that 51 of the 67 predicted genes were significantly associated with the fibrosis phenotype, with 24 of these specific to fibrosis alone. The protein product of the gene most strongly correlated with the fibrosis phenotype PCOLCE (Procollagen C-Endopeptidase Enhancer) was dose-dependently elevated in plasma from animals administered fibrogenic chemicals (P < .05). Semiquantitative global mass spectrometry analysis of the plasma identified an additional 5 protein products of the gene panel which increased after fibrogenic toxicant administration: fibronectin, ceruloplasmin, vitronectin, insulin-like growth factor binding protein, and alpha 2-macroglobulin. These results support the data mining approach for identifying gene and/or protein panels for assessing liver injury and may suggest bridging biomarkers for molecular mediators linked to histopathology. C1 [Ippolito, Danielle L.; Dennis, William E.; Lewis, John A.; Stallings, Jonathan D.] USACEHR, Environm Hlth Program, Ft Detrick, MD 21702 USA. [AbdulHameed, Mohamed Diwan M.; Tawa, Gregory J.; Wallqvist, Anders] US Army, Dept Def, Biotechnol High Performance Comp Software Applica, Telemed & Adv Technol Res Ctr,Med Res & Mat Comma, Ft Detrick, MD 21702 USA. [Baer, Christine E.; Permenter, Matthew G.] Excet Inc, Frederick, MD 21702 USA. [McDyre, Bonna C.] Oak Ridge Inst Sci & Educ, Frederick, MD 21702 USA. [Boyle, Molly H.; Hobbs, Cheryl A.; Streicker, Michael A.] Integrated Syst Lab, Res Triangle Pk, NC 27709 USA. [Snowden, Bobbi S.] Univ Maryland, Sch Publ Hlth, Maryland Inst Appl Environm Hlth, College Pk, MD 20742 USA. [Tawa, Gregory J.] NIH, Translat Med Div, Bldg 10, Bethesda, MD 20892 USA. RP Ippolito, DL (reprint author), US Army, Biomarkers Program, Ctr Environm Hlth Res, 568 Doughten Dr, Ft Detrick, MD 21702 USA. EM Danielle.L.Ippolito2.civ@mail.mil FU Military Operational Medicine Research Program; U.S. Army's Network Science Initiative, U.S. Army Medical Research and Materiel Command, Fort Detrick, Maryland; U.S. Department of Energy; U.S. Army Medical Research and Materiel Command FX The work was supported by the Military Operational Medicine Research Program and the U.S. Army's Network Science Initiative, U.S. Army Medical Research and Materiel Command, Fort Detrick, Maryland. This work was also supported in part by an appointment at U.S. Army Center for Environmental Health Research administered by Oak Ridge Institute for Science and Education through an interagency agreement between U.S. Department of Energy and U.S. Army Medical Research and Materiel Command [B.C.M.]. NR 128 TC 3 Z9 3 U1 4 U2 5 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 JAN PY 2016 VL 149 IS 1 BP 67 EP 88 DI 10.1093/toxsci/kfv214 PG 22 WC Toxicology SC Toxicology GA DC5BA UT WOS:000369233900007 PM 26396155 ER PT J AU Gray, LE Furr, J Tatum-Gibbs, KR Lambright, C Sampson, H Hannas, BR Wilson, VS Hotchkiss, A Foster, PMD AF Gray, Leon Earl, Jr. Furr, Johnathan Tatum-Gibbs, Katoria R. Lambright, Christy Sampson, Hunter Hannas, Bethany R. Wilson, Vickie S. Hotchkiss, Andrew Foster, Paul M. D. TI Establishing the "Biological Relevance" of Dipentyl Phthalate Reductions in Fetal Rat Testosterone Production and Plasma and Testis Testosterone Levels SO TOXICOLOGICAL SCIENCES LA English DT Article DE anti-androgen; risk assessment; fetal male rat endocrine; dipentyl phthalate ID MALE REPRODUCTIVE DEVELOPMENT; N-BUTYL PHTHALATE; SEXUAL-DIFFERENTIATION; DI(N-BUTYL) PHTHALATE; IN-UTERO; LUTEINIZING-HORMONE; RELATIVE POTENCY; LATE-GESTATION; EXPOSURE; VINCLOZOLIN AB Phthalate esters (PEs) constitute a large class of compounds that are used for many consumer product applications. Many of the C2-C7 di-ortho PEs reduce fetal testicular hormone and gene expression levels in rats resulting in adverse effects seen later in life but it appears that relatively large reductions in fetal testosterone (T) levels and testis gene expression may be required to adversely affect reproductive development (Hannas, B. R., Lambright, C. S., Furr, J., Evans, N., Foster, P. M., Gray, E. L., and Wilson, V. S. (2012). Genomic biomarkers of phthalate-induced male reproductive developmental toxicity: a targeted RT-PCR array approach for defining relative potency. Toxicol. Sci. 125, 544-557). The objectives of this study were (1) to model the relationships between changes in fetal male rat plasma testosterone (PT), T levels in the testis (TT), T production (PROD), and testis gene expression with the reproductive malformation rates, and (2) to quantify the "biologically relevant reductions" (BRRs) in fetal T necessary to induce adverse effects in the offspring. In the fetal experiment, Harlan Sprague-Dawley rats were dosed with dipentyl phthalate (DPeP) at 0, 11, 33, 100, and 300 mg/kg/day from gestational days (GD) 14-18 and fetal testicular T, PT levels, and T Prod and gene expression were assessed on GD 18. In the postnatal experiment, rats were dosed with DPeP from GD 8-18 and reproductive development was monitored through adulthood. The dose-response curves for TT levels (ED50 = 53 mg/kg) and T PROD (ED50 = 45 mg/kg) were similar, whereas PT was reduced at ED50 = 19 mg/kg. When the reductions in TPROD and Insl3 mRNA were compared with the postnatal effects of in utero DPeP, dose-related reproductive alterations were noted when T PROD and Insl3 mRNA were reduced by > 45% and 42%, respectively. The determination of BRR levels may enable risk assessors to utilize fetal endocrine data to help establish points of departure for quantitative risk assessments. C1 [Gray, Leon Earl, Jr.; Furr, Johnathan; Tatum-Gibbs, Katoria R.; Lambright, Christy; Hannas, Bethany R.; Wilson, Vickie S.] US EPA, Reprod Toxicol Branch,Toxicol Assessment Div, Natl Hlth & Environm Effects Lab, Off Res & Dev, Res Triangle Pk, NC 27711 USA. [Hotchkiss, Andrew] US EPA, NCEA, ORD, Washington, DC USA. [Foster, Paul M. D.] NIEHS, Natl Toxicol Program, NIH, DHHS, Res Triangle Pk, NC 27709 USA. [Sampson, Hunter] Oak Ridge Inst Sci & Educ, Oak Ridge, TN 37831 USA. [Hannas, Bethany R.] Dow Chem Co USA, Toxicol & Environm Res & Consulting, Midland, MI 48674 USA. RP Gray, LE (reprint author), US EPA, Reprod Toxicol Branch,Toxicol Assessment Div, Natl Hlth & Environm Effects Lab, Off Res & Dev, Res Triangle Pk, NC 27711 USA. EM gray.earl@epa.gov OI Wilson, Vickie/0000-0003-1661-8481; gray jr, leon earl/0000-0002-1111-4754 FU NIH [NTP/NIEHS IA RW7592285501-1] FX Supported in part by NIH NTP/NIEHS IA RW7592285501-1. NR 31 TC 2 Z9 2 U1 5 U2 12 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 JAN PY 2016 VL 149 IS 1 BP 178 EP 191 DI 10.1093/toxsci/kfv224 PG 14 WC Toxicology SC Toxicology GA DC5BA UT WOS:000369233900016 PM 26454885 ER PT S AU Bertin, A Nogales, E AF Bertin, Aurelie Nogales, Eva BE SanchezDiaz, A Perez, P TI Characterization of Septin Ultrastructure in Budding Yeast Using Electron Tomography SO YEAST CYTOKINESIS: METHODS AND PROTOCOLS SE Methods in Molecular Biology LA English DT Article; Book Chapter DE Septin; Budding yeast; Cytokinesis; Cryo-tomography; Image processing; Cryo-sectioning ID SACCHAROMYCES-CEREVISIAE; CELL CORTEX; ORGANIZATION; RING; COMPARTMENTALIZATION; MICROSCOPY; DIFFUSION; CYCLE AB Septins are essential for the completion of cytokinesis. In budding yeast, Saccharomyces cerevisiae, septins are located at the bud neck during mitosis and are closely connected to the inner plasma membrane. In vitro, yeast septins have been shown to self-assemble into a variety of filamentous structures, including rods, paired filaments, bundles, and rings (Bertin et al. Proc Natl Acad Sci U S A, 105(24): 8274-8279, 2008; Garcia et al. J Cell Biol, 195(6): 993-1004, 2011; Bertin et al. J Mol Biol, 404(4): 711-731, 2010). Using electron tomography of freeze-substituted sections and cryo-electron tomography of frozen sections, we determined the three-dimensional organization of the septin cytoskeleton in dividing budding yeast with molecular resolution (Bertin et al. Mol Biol Cell, 23(3): 423-432, 2012; Bertin and Nogales. Commun Integr Biol 5(5): 503-505, 2012). Here, we describe the detailed procedures used for our characterization of the septin cellular ultrastructure. C1 [Bertin, Aurelie; Nogales, Eva] Univ Calif Berkeley, Dept Mol & Cell Biol, Biochem Biophys & Struct Biol Div, 229 Stanley Hall, Berkeley, CA 94720 USA. [Bertin, Aurelie] Inst Curie, CNRS, UMR 168, F-75231 Paris, France. [Nogales, Eva] Univ Calif Berkeley, Howard Hughes Med Inst, Berkeley, CA 94720 USA. [Nogales, Eva] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. RP Bertin, A (reprint author), Univ Calif Berkeley, Dept Mol & Cell Biol, Biochem Biophys & Struct Biol Div, 229 Stanley Hall, Berkeley, CA 94720 USA.; Bertin, A (reprint author), Inst Curie, CNRS, UMR 168, F-75231 Paris, France. FU Howard Hughes Medical Institute; NIGMS NIH HHS [R01 GM101314] NR 19 TC 0 Z9 0 U1 0 U2 5 PU HUMANA PRESS INC PI TOTOWA PA 999 RIVERVIEW DR, STE 208, TOTOWA, NJ 07512-1165 USA SN 1064-3745 BN 978-1-4939-3145-3; 978-1-4939-3144-6 J9 METHODS MOL BIOL JI Methods Mol. Biol. PY 2016 VL 1369 BP 113 EP 123 DI 10.1007/978-1-4939-3145-3_9 D2 10.1007/978-1-4939-3145-3 PG 11 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Cell Biology; Mycology SC Biochemistry & Molecular Biology; Cell Biology; Mycology GA BE2EG UT WOS:000369086500010 PM 26519309 ER PT J AU Kevan, S AF Kevan, Steve TI Understanding Heterogeneous Chemical Processes Using X-ray Techniques SO ACCOUNTS OF CHEMICAL RESEARCH LA English DT Editorial Material C1 [Kevan, Steve] Univ Oregon, Lawrence Berkeley Natl Lab, Eugene, OR 97403 USA. RP Kevan, S (reprint author), Univ Oregon, Lawrence Berkeley Natl Lab, Eugene, OR 97403 USA. OI Kevan, Stephen/0000-0002-4621-9142 NR 0 TC 0 Z9 0 U1 0 U2 3 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0001-4842 EI 1520-4898 J9 ACCOUNTS CHEM RES JI Accounts Chem. Res. PD JAN PY 2016 VL 49 IS 1 BP 3 EP 3 DI 10.1021/acs.accounts.5b00542 PG 1 WC Chemistry, Multidisciplinary SC Chemistry GA DB5OS UT WOS:000368564100002 PM 26781060 ER PT J AU Gessner, O Guhr, M AF Gessner, Oliver Guehr, Markus TI Monitoring Ultrafast Chemical Dynamics by Time-Domain X-ray Photo- and Auger-Electron Spectroscopy SO ACCOUNTS OF CHEMICAL RESEARCH LA English DT Review ID EXCITED-STATE DYNAMICS; RESOLVED PHOTOELECTRON-SPECTROSCOPY; ABSORPTION-SPECTROSCOPY; TIO2 FILMS; CONICAL INTERSECTIONS; SYNCHROTRON-RADIATION; MOLECULAR-DYNAMICS; INJECTION DYNAMICS; CHARGE DYNAMICS; SINGLET-STATES AB The directed flow of charge and energy is at the heart of all chemical processes. Extraordinary efforts are underway to monitor and understand the concerted motion of electrons and nuclei with ever increasing spatial and temporal sensitivity. The element specificity, chemical sensitivity, and temporal resolution of ultrafast X-ray spectroscopy techniques hold great promise to provide new insight into the fundamental interactions underlying chemical dynamics in systems ranging from isolated molecules to application-like devices. Here, we focus on the potential of ultrafast X-ray spectroscopy techniques based on the detection of photo- and Auger electrons to provide new fundamental insight into photochemical processes of systems with various degrees of complexity. Isolated nucleobases provide an excellent testing ground for our most fundamental understanding of intramolecular coupling between electrons and nuclei beyond the traditionally applied Born-Oppenheimer approximation. Ultrafast electronic relaxation dynamics enabled by the breakdown of this approximation is the major component of the nucleobase photoprotection mechanisms. Transient X-ray induced Auger electron spectroscopy on photoexcited thymine molecules provides atomic-site specific details of the extremely efficient coupling that converts potentially bond changing ultraviolet photon energy into benign heat. In particular, the time-dependent spectral shift of a specific Auger band is sensitive to the length of a single bond within the molecule. The X-ray induced Auger transients show evidence for an electronic transition out of the initially excited state within only similar to 200 fs in contrast to theoretically predicted picosecond population trapping behind a reaction barrier. Photoinduced charge transfer dynamics between transition metal complexes and semiconductor nanostructures are of central importance for many emerging energy and climate relevant technologies. Numerous demonstrations of photovoltaic and photocatalytic activity have been performed based on the combination of strong light absorption in dye molecules with charge separation and transport in adjacent semiconductor nanostructures. However, a fundamental understanding of the enabling and limiting dynamics on critical atomic length- and time scales is often still lacking. Femtosecond time-resolved X-ray photoelectron spectroscopy is employed to gain a better understanding of a short-lived intermediate that may be linked to the unexpectedly limited performance of ZnO based dye-sensitized solar cells by delaying the generation of free charge carriers. The transient spectra strongly suggest that photoexcited dye molecules attached to ZnO nanocrystals inject their charges into the substrate within less than 1 ps but the electrons are then temporarily trapped at the surface of the semiconductor in direct vicinity of the injecting molecules. The experiments are extended to monitor the electronic response of the semiconductor substrate to the collective injection from a monolayer of dye molecules and the subsequent electron-ion recombination dynamics. The results indicate some qualitative similarities but quantitative differences between the recombination dynamics at molecule-semiconductor interfaces and previously studied bulk-surface electron-hole recombination dynamics in photoexcited semiconductors. C1 [Gessner, Oliver] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Guehr, Markus] PULSE Inst, SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Guehr, Markus] Univ Potsdam, Inst Phys & Astron, D-14476 Potsdam, Germany. RP Gessner, O (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. FU Department of Energy Office of Science Early Career Research Program; Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231] FX O.G. and M.G. were supported by the Department of Energy Office of Science Early Career Research Program. Portions of this research were carried out at the Linac Coherent Light Source (LCLS) at SLAC National Accelerator Laboratory. LCLS is an Office of Science User Facility operated for the U.S. Department of Energy Office of Science by Stanford University. Experiments were also performed at beamline 11.0.2 of the Advanced Light Source (ALS). ALS is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 57 TC 6 Z9 6 U1 20 U2 69 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0001-4842 EI 1520-4898 J9 ACCOUNTS CHEM RES JI Accounts Chem. Res. PD JAN PY 2016 VL 49 IS 1 BP 138 EP 145 DI 10.1021/acs.accounts.5b00361 PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA DB5OS UT WOS:000368564100016 PM 26641490 ER PT J AU Biteen, JS Blainey, PC Cardon, ZG Chun, MY Church, GM Dorrestein, PC Fraser, SE Gilbert, JA Jansson, JK Knight, R Miller, JF Ozcan, A Prather, KA Quake, SR Ruby, EG Silver, PA Taha, S van den Engh, G Weiss, PS Wong, GCL Wright, AT Young, TD AF Biteen, Julie S. Blainey, Paul C. Cardon, Zoe G. Chun, Miyoung Church, George M. Dorrestein, Pieter C. Fraser, Scott E. Gilbert, Jack A. Jansson, Janet K. Knight, Rob Miller, Jeff F. Ozcan, Aydogan Prather, Kimberly A. Quake, Stephen R. Ruby, Edward G. Silver, Pamela A. Taha, Sharif van den Engh, Ger Weiss, Paul S. Wong, Gerard C. L. Wright, Aaron T. Young, Thomas D. TI Tools for the Microbiome: Nano and Beyond SO ACS NANO LA English DT Article ID SELF-ASSEMBLED MONOLAYERS; SEA SPRAY AEROSOL; PSEUDOMONAS-AERUGINOSA BIOFILMS; AIRBORNE BACTERIAL COMMUNITIES; SCANNING-TUNNELING-MICROSCOPY; IMAGING MASS-SPECTROMETRY; ATMOSPHERIC ICE NUCLEI; SQUID-VIBRIO SYMBIOSIS; SINGLE-CELL GENOMICS; HUMAN GUT MICROBIOME AB The microbiome presents great opportunities for understanding and improving the world around us and elucidating the interactions that compose it. The microbiome also poses tremendous challenges for mapping and manipulating the entangled networks of interactions among myriad diverse organisms. Here, we describe the opportunities, technical needs, and potential approaches to address these challenges, based on recent and upcoming advances in measurement and control at the nanoscale and beyond. These technical needs will provide the basis for advancing the largely descriptive studies of the microbiome to the theoretical and mechanistic understandings that will underpin the discipline of microbiome engineering. We anticipate that the new tools and methods developed will also be more broadly useful in environmental monitoring, medicine, forensics, and other areas. C1 [Biteen, Julie S.] Univ Michigan, Dept Chem, Ann Arbor, MI 48109 USA. [Blainey, Paul C.] MIT, Dept Biol Engn, Cambridge, MA 02138 USA. [Blainey, Paul C.] Broad Inst MIT & Harvard, Cambridge, MA 02138 USA. [Cardon, Zoe G.] Marine Biol Lab, Ctr Ecosyst, Woods Hole, MA 02543 USA. [Chun, Miyoung; Taha, Sharif] Kavli Fdn, Oxnard, CA 93030 USA. [Church, George M.] Harvard Univ, Sch Med, Dept Genet, Boston, MA 02115 USA. [Silver, Pamela A.] Harvard Univ, Sch Med, Dept Syst Biol, Boston, MA 02115 USA. [Church, George M.; Silver, Pamela A.] Harvard Univ, Wyss Inst Biol Inspired Engn, Boston, MA 02115 USA. [Church, George M.; Silver, Pamela A.] Harvard Univ, Biophys Program, Boston, MA 02115 USA. [Dorrestein, Pieter C.] Univ Calif San Diego, Skaggs Sch Pharm & Pharmaceut Sci Biochem Pharmac, La Jolla, CA 92093 USA. [Knight, Rob] Univ Calif San Diego, Dept Pediat, La Jolla, CA 92093 USA. [Knight, Rob] Univ Calif San Diego, Dept Comp Sci & Engn, La Jolla, CA 92093 USA. [Prather, Kimberly A.] Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA. [Prather, Kimberly A.] Univ Calif San Diego, Scripps Inst Oceanog, La Jolla, CA 92093 USA. [Fraser, Scott E.] Univ So Calif, Translat Imaging Ctr, Mol & Computat Biol, Los Angeles, CA 90089 USA. [Gilbert, Jack A.] Argonne Natl Lab, Inst Genom & Syst Biol, 9700 S Cass Ave, Argonne, IL 60439 USA. [Gilbert, Jack A.] Univ Chicago, Dept Ecol & Evolut, Chicago, IL 60637 USA. [Gilbert, Jack A.] Univ Chicago, Dept Surg, Chicago, IL 60637 USA. [Jansson, Janet K.; Wright, Aaron T.] Pacific NW Natl Lab, Earth & Biol Sci Div, Richland, WA 99352 USA. [Miller, Jeff F.; Ozcan, Aydogan; Weiss, Paul S.; Wong, Gerard C. L.; Young, Thomas D.] Univ Calif Los Angeles, Calif NanoSyst Inst, Los Angeles, CA 90095 USA. [Miller, Jeff F.] Univ Calif Los Angeles, Dept Microbiol Immunol & Mol Genet, Los Angeles, CA 90095 USA. [Ozcan, Aydogan] Univ Calif Los Angeles, Dept Elect Engn, Los Angeles, CA 90095 USA. [Ozcan, Aydogan; Wong, Gerard C. L.] Univ Calif Los Angeles, Dept Bioengn, Los Angeles, CA 90095 USA. [Weiss, Paul S.; Wong, Gerard C. L.; Young, Thomas D.] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA. [Weiss, Paul S.] Univ Calif Los Angeles, Dept Mat Sci & Engn, Los Angeles, CA 90095 USA. [Quake, Stephen R.] Stanford Univ, Dept Appl Phys & Bioengn, Stanford, CA 94305 USA. [Quake, Stephen R.] Stanford Univ, Howard Hughes Med Inst, Stanford, CA 94305 USA. [Ruby, Edward G.] Univ Hawaii Manoa, Kewalo Marine Lab, Honolulu, HI 96813 USA. [van den Engh, Ger] Ctr Marine Cytometry, Concrete, Washington, DC USA. [van den Engh, Ger] Univ Concepcion, Inst Milenio Oceanog, Concepcion, Chile. RP Knight, R (reprint author), Univ Calif San Diego, Dept Pediat, La Jolla, CA 92093 USA.; Knight, R (reprint author), Univ Calif San Diego, Dept Comp Sci & Engn, La Jolla, CA 92093 USA.; Miller, JF; Weiss, PS (reprint author), Univ Calif Los Angeles, Calif NanoSyst Inst, Los Angeles, CA 90095 USA.; Miller, JF (reprint author), Univ Calif Los Angeles, Dept Microbiol Immunol & Mol Genet, Los Angeles, CA 90095 USA.; Weiss, PS (reprint author), Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA.; Weiss, PS (reprint author), Univ Calif Los Angeles, Dept Mat Sci & Engn, Los Angeles, CA 90095 USA. EM robknight@ucsd.edu; jfmiller@ucla.edu; psw@cnsi.ucla.edu RI Weiss, Paul/A-2575-2011; Cardon, Zoe/I-2119-2016; Prather, Kimberly/A-3892-2008; Ozcan, Aydogan/I-2608-2013; OI Weiss, Paul/0000-0001-5527-6248; Cardon, Zoe/0000-0001-8725-7842; Prather, Kimberly/0000-0003-3048-9890; Ozcan, Aydogan/0000-0002-0717-683X; Blainey, Paul/0000-0002-4889-8783 FU Kavli Foundation; Office of Naval Research [N000141410051]; Genomic Science Program of the U.S. DOE-OBER; DOE [DE-AC06-76RL01830] FX We gratefully acknowledge the Kavli Foundation for support and encouragement of this initiative and the discussions that led up to it. This research was supported by the Office of Naval Research Grant #N000141410051 (P.S.W., G.C.L.W., and T.Y.), the Genomic Science Program of the U.S. DOE-OBER, and is a contribution of the PNNL Foundational Scientific Focus Area (J.K.J. and A.W.) and the Panomics project (A.W.) at the Pacific Northwest National Laboratory, a multiprogram national laboratory operated by Battelle for the DOE under Contract DE-AC06-76RL01830. The authors acknowledge helpful discussions with Profs. Paul Alivisatos, Anne Andrews, Xiangfeng Duan, Lee Hood, Yu Huang, Andrea Kasko, Ken Nealson, and Sunney Xie, as well as with many of our other colleagues. We thank Ms. Andrea Selby for the table of contents artwork, Dr. Jessica Polka for help with graphics, and Ms. Holly Bunje for help in preparing the manuscript. NR 338 TC 25 Z9 25 U1 39 U2 104 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2016 VL 10 IS 1 BP 6 EP 37 DI 10.1021/acsnano.5b07826 PG 32 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA DC3JO UT WOS:000369115800002 PM 26695070 ER PT J AU Yuk, JM Zhou, Q Chang, JY Ercius, P Alivisatos, AP Zettl, A AF Yuk, Jong Min Zhou, Qin Chang, Jiyoung Ercius, Peter Alivisatos, A. Paul Zettl, Alex TI Real-Time Observation of Water-Soluble Mineral Precipitation in Aqueous Solution by In Situ High-Resolution Electron Microscopy SO ACS NANO LA English DT Article DE in situ graphene liquid cell electron microscopy; water-soluble mineral; nucleation and growth; grain boundary migration; grain rotation ID PLATINUM NANOCRYSTAL GROWTH; GRAPHENE LIQUID CELLS; CALCITE GROWTH; CARBONATE NUCLEATION; KINETICS; RECRYSTALLIZATION; SANDWICHES; PERSULFATE; EVOLUTION; SULFATE AB The precipitation and dissolution of water-soluble minerals in aqueous systems is a familiar process occurring commonly in nature. Understanding mineral nucleation and growth during its precipitation is highly desirable, but past in situ techniques have suffered from limited spatial and temporal resolution. Here, by using in situ graphene liquid cell electron microscopy, mineral nucleation and growth processes are demonstrated in high spatial and temporal resolution. We precipitate the mineral thenardite (Na2SO4) from aqueous solution with electron-beam-induced radiolysis of water. We demonstrate that minerals nucleate with a two-dimensional island structure on the graphene surfaces. We further reveal that mineral grains grow by grain boundary migration and grain rotation. Our findings provide a direct observation of the dynamics of crystal growth from ionic solutions. C1 [Yuk, Jong Min; Zhou, Qin; Chang, Jiyoung; Zettl, Alex] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Alivisatos, A. Paul] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Alivisatos, A. Paul] Univ Calif Berkeley, Dept Mat Sci, Berkeley, CA 94720 USA. [Yuk, Jong Min; Zhou, Qin; Chang, Jiyoung; Alivisatos, A. Paul; Zettl, Alex] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA. [Ercius, Peter] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Natl Ctr Electron Microscopy, Mol Foundry, Berkeley, CA 94720 USA. [Yuk, Jong Min; Zhou, Qin; Chang, Jiyoung; Alivisatos, A. Paul; Zettl, Alex] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. RP Zettl, A (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.; Zettl, A (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA.; Zettl, A (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. EM azettl@berkeley.edu RI Alivisatos , Paul /N-8863-2015; Yuk, Jong Min/I-8770-2016; Zettl, Alex/O-4925-2016 OI Alivisatos , Paul /0000-0001-6895-9048; Yuk, Jong Min/0000-0002-4677-7363; Zettl, Alex/0000-0001-6330-136X FU Office of Energy Research, Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy [DE-AC02-05CH11231]; Office of Naval Research [N00014-12-1]; NSF [DMR-1206512]; DTRA [HDTRA1-13-1-0035] FX We thank C. Song at the Molecular Foundry for experimental assistance with TEM, and S. Nguyen at U.C. Berkeley for helpful discussions. J.M.Y., Q.Z., J.C., and A.Z. acknowledge support from the Director, Office of Energy Research, Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy under Contract DE-AC02-05CH11231 within the SP2-Bonded Materials Program and The Molecular Foundry, which provided for construction of the GLC and TEM characterization, respectively; the Office of Naval Research under Grant N00014-12-1, which provided for graphene growth; the NSF under Grant DMR-1206512, which provided for development of graphene transfer methods; and DTRA Grant HDTRA1-13-1-0035, which provided postdoctoral support. NR 31 TC 5 Z9 5 U1 13 U2 48 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2016 VL 10 IS 1 BP 88 EP 92 DI 10.1021/acsnano.5b04064 PG 5 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA DC3JO UT WOS:000369115800007 PM 26649494 ER PT J AU Lim, J Wang, HT Tang, JY Andrews, SC So, HY Lee, J Lee, DH Russell, TP Yang, PD AF Lim, Jongwoo Wang, Hung-Ta Tang, Jinyao Andrews, Sean C. So, Hongyun Lee, Jaeho Lee, Dong Hyun Russell, Thomas P. Yang, Peidong TI Simultaneous Thermoelectric Property Measurement and Incoherent Phonon Transport in Holey Silicon SO ACS NANO LA English DT Article DE thermoelectrics; silicon nanostructure; holey silicon; phonon transport; thermal conductivity ID THERMAL-CONDUCTIVITY; NANOWIRES; HEAT; NANOSTRUCTURES; SCATTERING; FILMS; CRYSTALS; SYSTEMS; DEVICE AB Block copolymer patterned holey silicon (HS) was successfully integrated into a micro device for simultaneous measurements of Seebeck coefficient, electrical conductivity, and thermal conductivity of the same HS microribbon. These fully integrated HS microdevices provided excellent platforms for the systematic investigation of thermoelectric transport properties tailored by the dimensions of the periodic hole array, that is, neck and pitch size, and the doping concentrations. Specifically, thermoelectric transport properties of HS with a neck size in the range of 16-34 nm and a fixed pitch size of 60 nm were characterized, and a clear neck size dependency was shown in the doping range of 3.1 x 10(18) to 6.5 x 10(19) cm(-3). At 300 K, thermal conductivity as low as 1.8 +/- 0.2 W/mK was found in HS with a neck size of 16 nm, while optimized zT values were shown in HS with a neck size of 24 nm. The controllable effects of holey array dimensions and doping concentrations on HS thermoelectric performance could aid in improving the understanding of the phonon scattering process in a holey structure and also in facilitating the development of silicon-based thermoelectric devices. C1 [Lim, Jongwoo; Wang, Hung-Ta; Tang, Jinyao; Andrews, Sean C.; Lee, Jaeho; Yang, Peidong] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [So, Hongyun] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA. [Yang, Peidong] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Yang, Peidong] Univ Calif Berkeley, Kavli Energy Nanosci Inst, Berkeley, CA 94720 USA. [Lim, Jongwoo; Andrews, Sean C.; Yang, Peidong] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Wang, Hung-Ta] Univ Alabama, Dept Chem & Biol Engn, Tuscaloosa, AL 35487 USA. [Wang, Hung-Ta] Univ Alabama, Ctr Mat Informat Technol, Tuscaloosa, AL 35487 USA. [Tang, Jinyao] Univ Hong Kong, Dept Chem, Pokfulam, Hong Kong, Peoples R China. [Lee, Jaeho] Univ Calif Irvine, Dept Mech & Aerosp Engn, Irvine, CA 92697 USA. [Lee, Dong Hyun] Dankook Univ, Dept Polymer Sci & Engn, 152 Jukjeon Ro, Yongin 16890, Gyeonggi Do, South Korea. [Lee, Dong Hyun; Russell, Thomas P.] Univ Massachusetts, Dept Polymer Sci & Engn, Amherst, MA 01003 USA. RP Yang, PD (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Yang, PD (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.; Yang, PD (reprint author), Univ Calif Berkeley, Kavli Energy Nanosci Inst, Berkeley, CA 94720 USA.; Yang, PD (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM p_yang@berkeley.edu FU Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy [DE-AC02-05CH11231] FX Authors thank Dr. Kedar Hippalgaonkar and Dr. Renkun Chen for the insightful discussion, and Dr. Erik Garnett for the assist of low-stress SiNx growth with Stanford Nanofabrication Facility. We also thank the UC-Berkeley Marvel Nanofabrication Laboratory where most of the microdevice fabrication was performed. This work was supported by the Director, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 (Thermal). NR 52 TC 5 Z9 5 U1 10 U2 38 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2016 VL 10 IS 1 BP 124 EP 132 DI 10.1021/acsnano.5b05385 PG 9 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA DC3JO UT WOS:000369115800011 PM 26650117 ER PT J AU Welch, DA Woehl, TJ Park, C Faller, R Evans, JE Browning, ND AF Welch, David A. Woehl, Taylor J. Park, Chiwoo Faller, Roland Evans, James E. Browning, Nigel D. TI Understanding the Role of Solvation Forces on the Preferential Attachment of Nanoparticles in Liquid SO ACS NANO LA English DT Article DE molecular dynamics; in situ microscopy; nanoparticles; attachment ID TRANSMISSION ELECTRON-MICROSCOPY; MOLECULAR-DYNAMICS SIMULATION; ORIENTED-ATTACHMENT; METAL NANOPARTICLES; GROWTH; NANOCRYSTALS; NANOSTRUCTURES; MECHANISMS; NUCLEATION; CATALYSIS AB Optimization of colloidal nanoparticle synthesis techniques requires an understanding of underlying particle growth mechanisms. Nonclassical growth mechanisms are particularly important as they affect nanoparticle, size and shape distributions, which in turn influence functional properties. For example, preferential attachment of nanoparticles is known to lead to the formation of mesocrystals, although the formation mechanism is currently not well-understood: Here we employ in situ liquid cell scanning transmission electron microscopy and steered molecular dynamics (SMD) simulations to demonstrate that the experimentally observed preference for end-to-end attachment, of silver nanorods is a result of weaker solvation forces occurring at rod ends. SMD reveals that when the side of a nanorod approaches another rod, perturbation in the surface-bound water, at the nanorod surface creates significant energy barriers to attachment. Additionally, rod morphology (i.e., facet shape) effects can explain the majority of the side attachment effects that are observed experimentally. C1 [Welch, David A.; Woehl, Taylor J.; Faller, Roland] Univ Calif Davis, Dept Chem Engn & Mat Sci, One Shields Ave, Davis, CA 95616 USA. [Park, Chiwoo] Florida State Univ, Dept Ind & Mfg Engn, Tallahassee, FL 32310 USA. [Evans, James E.] Pacific NW Natl Lab, Environm Mol Sci Lab, 902 Battelle Blvd, Richland, WA 99354 USA. [Browning, Nigel D.] Pacific NW Natl Lab, Fundamental Computat Sci Directorate, 902 Battelle Blvd, Richland, WA 99354 USA. [Woehl, Taylor J.] NIST, Mat Measurement Lab, Boulder, CO 80305 USA. RP Welch, DA (reprint author), Univ Calif Davis, Dept Chem Engn & Mat Sci, One Shields Ave, Davis, CA 95616 USA. EM dawelch@ucdavis.edu FU United States Department of Energy (DOE) through the University of California at Davis [DE-FG02-03ER46057]; Laboratory Directed Research and Development (LDRD) Program: Chemical Imaging Initiative at Pacific Northwest National Laboratory (PNNL); Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility - DOE's Office of Biological and Environmental Research; DOE [DE-AC05-76RL01830]; National Science Foundation [NSF-1334012] FX We thank C. Mundy for helpful comments on the draft manuscript. This work was supported in part by the United States Department of Energy (DOE) Grant No. DE-FG02-03ER46057 through the University of California at Davis, the Laboratory Directed Research and Development (LDRD) Program: Chemical Imaging Initiative at Pacific Northwest National Laboratory (PNNL), and the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research and located at PNNL. PNNL is a multiprogram national laboratory operated by Battelle for the DOE under Contract DE-AC05-76RL01830. The development of the single particle tracking algorithm was supported by the National Science Foundation under NSF-1334012. NR 46 TC 8 Z9 8 U1 14 U2 47 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2016 VL 10 IS 1 BP 181 EP 187 DI 10.1021/acsnano.5b06632 PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA DC3JO UT WOS:000369115800017 PM 26588243 ER PT J AU Duan, JC Kodali, VK Gaffrey, MJ Guo, J Chu, RK Camp, DG Smith, RD Thrall, BD Qian, WJ AF Duan, Jicheng Kodali, Vamsi K. Gaffrey, Matthew J. Guo, Jia Chu, Rosalie K. Camp, David G. Smith, Richard D. Thrall, Brian D. Qian, Wei-Jun TI Quantitative Profiling of Protein S-Glutathionylation Reveals Redox-Dependent Regulation of Macrophage Function during Nanoparticle-Induced Oxidative Stress SO ACS NANO LA English DT Article DE S-glutathionylation; nanotoxicology; macrophage; oxidative stress; redox proteomics; resin-assisted enrichment; immune functions ID ENDOPLASMIC-RETICULUM STRESS; IN-VITRO DOSIMETRY; RECEPTOR-MEDIATED PHAGOCYTOSIS; SILICA NANOPARTICLES; REACTIVE OXYGEN; SCAVENGER RECEPTOR; CELL-DEATH; ENGINEERED NANOMATERIALS; MOLECULAR-MECHANISMS; DISULFIDE-ISOMERASE AB Engineered nanoparticles (ENPs) are increasingly utilized for commercial and medical applications; thus, understanding their potential adverse effects is an important societal issue. Herein, we investigated protein S-glutathionylation (SSG) as an underlying regulatory mechanism by which ENPs may alter macrophage innate immune functions, using a quantitative redox proteomics approach for site-specific measurement of SSG modifications. Three high-volume production ENPs (SiO2, Fe3O4, and CoO) were selected as representatives which induce low, moderate, and high propensity, respectively, to stimulate cellular reactive oxygen species (ROS) and disrupt macrophage function. The SSG modifications identified highlighted a broad set of redox sensitive proteins and specific Cys residues which correlated well with the overall level of cellular redox stress and impairment of macrophage phagocytic function (CoO > Fe3O4 >> SiO2). Moreover, our data revealed pathway-specific differences in susceptibility to SSG between ENPs which induce moderate versus high levels of ROS. Pathways regulating protein translation and protein stability indicative of ER stress responses and proteins involved in phagocytosis were among the most sensitive to SSG in response to ENPs that induce subcytoxic levels of redox stress. At higher levels of redox stress, the pattern of SSG modifications displayed reduced specificity and a broader set pathways involving classical stress responses and mitochondrial energetics (e.g., glycolysis) associated with apoptotic mechanisms. An important role for SSG in regulation of macrophage innate immune function was also confirmed by RNA silencing of glutaredoxin, a major enzyme which reverses SSG modifications. Our results provide unique insights into the protein signatures and pathways that serve as ROS sensors and may facilitate cellular adaption to ENPs, versus intracellular targets of ENP-induced oxidative stress that are linked to irreversible cell outcomes. C1 [Duan, Jicheng; Kodali, Vamsi K.; Gaffrey, Matthew J.; Guo, Jia; Camp, David G.; Smith, Richard D.; Thrall, Brian D.; Qian, Wei-Jun] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Chu, Rosalie K.; Smith, Richard D.] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Guo, Jia] BioMarin Pharmaceut Inc, BioAnalyt Sci, Novato, CA 94949 USA. RP Thrall, BD; Qian, WJ (reprint author), Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. EM brian.thrall@pnnl.gov; weijun.qian@pnnl.gov RI Smith, Richard/J-3664-2012; OI Smith, Richard/0000-0002-2381-2349; Kodali, Vamsi/0000-0001-6177-0568 FU NIH [DP2OD006668, UC4 DK104167, U19 ES019544, P41 GM103493, U24-CA-160019]; DOE; DOE/BER; DOE [DE-AC05-76RL0 1830] FX This research was supported by in part by NIH grants DP2OD006668 (W.-J.Q.), UC4 DK104167 (W.J.Q,), U19 ES019544 (B.D.T.), P41 GM103493 (R.D.S.), U24-CA-160019 (R.D.S), and a DOE Early Career Research Award (W.-J.Q). This work was performed in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by DOE/BER and located at Pacific Northwest National Laboratory, which is operated by Battelle Memorial Institute for the DOE under Contract DE-AC05-76RL0 1830. The authors would like to thank Prof. Tzong-Yi Lee at Yuan Ze University, Academia Sinica, Taiwan, China for providing the database of dbGSH 1.0. NR 94 TC 3 Z9 3 U1 15 U2 33 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2016 VL 10 IS 1 BP 524 EP 538 DI 10.1021/acsnano.5b05524 PG 15 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA DC3JO UT WOS:000369115800056 PM 26700264 ER PT J AU Yuan, YF Wood, SM He, K Yao, WT Tompseett, D Lu, J Nie, AM Islam, MS Shahbazian-Yassar, R AF Yuan, Yifei Wood, Stephen M. He, Kun Yao, Wentao Tompseett, David Lu, Jun Nie, Anmin Islam, M. Saiful Shahbazian-Yassar, Reza TI Atomistic Insights into the Oriented Attachment of Tunnel-Based Oxide Nanostructures SO ACS NANO LA English DT Article DE nanowire; oriented attachment; tunnel; interface; surface structure ID MOLECULAR-SIEVE NANOMATERIALS; HYDROTHERMAL SYNTHESIS; ELECTRON-MICROSCOPY; MNO2 NANOWIRES; ELECTROCHEMICAL PROPERTIES; ALPHA-MNO2 NANOWIRES; CRYSTAL-STRUCTURE; ION INSERTION; MANGANESE; GROWTH AB Controlled synthesis of nanomaterials is one of the grand challenges facing materials scientists. In particular, how tunnel-based nanomaterials aggregate during synthesis while, maintaining their well-aligned tunneled structure is not fully understood. Here, we describe the atomistic mechanism of oriented attachment (OA) during solution synthesis of tunneled alpha-MnO2 nanowires based on a combination of in situ liquid cell transmission electron microscopy (TEM), aberration-corrected scanning TEM with subangstrom spatial resolution, and first-principles calculations. It is found that primary tunnels (1 x 1 and 2 x 2) attach along their common {110} lateral surfaces to form interfaces corresponding to 2 x 3 tunnels that facilitate their short-range ordering. The OA growth of alpha-MnO2 nanowires is driven by the stability gained from elimination of {110} surfaces and saturation of Mn atoms at {110}-edges. During this process, extra [MnOx] radicals in solution link the two adjacent {110} surfaces and bond with the unsaturated Mn atoms from both surface edges to produce stable nanowire interfaces. Our results provide insights into the nanomaterials in which tunneled structures can be tailored for use in catalysis, ion applications. C1 [Yuan, Yifei; He, Kun] Michigan Technol Univ, Dept Mat Sci & Engn, 1400 Townsend Dr, Houghton, MI 49931 USA. [Yuan, Yifei; Lu, Jun] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Wood, Stephen M.; Tompseett, David; Islam, M. Saiful] Univ Bath, Dept Chem, Bath BA2 7AY, Avon, England. [He, Kun] Shandong Univ, Dept Mat Sci & Engn, 17923 Jingshi Rd, Jinan 250061, Peoples R China. [Yao, Wentao; Nie, Anmin; Shahbazian-Yassar, Reza] Michigan Technol Univ, Dept Mech Engn, 1400 Townsend Dr, Houghton, MI 49931 USA. [Shahbazian-Yassar, Reza] Univ Illinois, Dept Mech & Ind Engn, Chicago, IL 60607 USA. RP Lu, J (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.; Islam, MS (reprint author), Univ Bath, Dept Chem, Bath BA2 7AY, Avon, England.; Nie, AM; Shahbazian-Yassar, R (reprint author), Michigan Technol Univ, Dept Mech Engn, 1400 Townsend Dr, Houghton, MI 49931 USA.; Shahbazian-Yassar, R (reprint author), Univ Illinois, Dept Mech & Ind Engn, Chicago, IL 60607 USA. EM junlu@anl.gov; anie@mtu.edu; M.S.Islam@bath.ac.uk; rsyassar@uic.edu RI Nie, Anmin/N-7859-2014 OI Nie, Anmin/0000-0002-0180-1366 FU National Science Foundation [DMR-1410560]; NSF [CMMI-1200383]; Argonne National Laboratory [4F31422]; U.S. Department of Energy from Vehicle Technologies Office, Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE) [DE-AC0206CH11357]; MRI-R2 grant from National Science Foundation [DMR-0959470]; EPSRC [EP/L016354, EP/L000202/1]; MRI-R2 grant from the National Science Foundation [DMR-0959470] FX R. Shahbazian-Yassar acknowledges financial support from the National Science Foundation (Award No. DMR-1410560). A. Nie and W. Yao were partially funded by NSF Award No. CMMI-1200383. Partial funding for Y. Yuan from Argonne National Laboratory under subcontract No. 4F31422 is acknowledged. J. Lu was supported by the U.S. Department of Energy under Contract DE-AC0206CH11357 from the Vehicle Technologies Office, Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE). The acquisition of the UIC JEOL JEM-ARM200CF was supported by an MRI-R2 grant from the National Science Foundation (Award No. DMR-0959470). M. Islam acknowledges support from the EPSRC-funded CDT in Sustainable Chemical Technologies (EP/L016354) and Materials Chemistry consortium (EP/L000202/1) for Archer HPC/Archer facilities. This work made use of the JEOL JEM-ARM200CF in the Electron Microscopy Service (Research Resources Center, UIC). The acquisition of the UIC JEOL JEM-ARM200CF was supported by a MRI-R2 grant from the National Science Foundation [DMR-0959470]. We thank A. Nicholls and K. Low from RRC of UIC for the assistance on TEM sample preparation, E. Laitila from the Department of Materials Science and Engineering at MTU for his help with XRD experiments, and C. Fisher from JFCC, Nagoya, Japan, for helpful discussions. NR 64 TC 7 Z9 7 U1 21 U2 54 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2016 VL 10 IS 1 BP 539 EP 548 DI 10.1021/acsnano.5b05535 PG 10 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA DC3JO UT WOS:000369115800057 PM 26649473 ER PT J AU Yang, SM Paranthaman, MP Noh, TW Kalinin, SV Strelcov, E AF Yang, Sang Mo Paranthaman, Mariappan Parans Noh, Tae Won Kalinin, Sergei V. Strelcov, Evgheni TI Nanoparticle Shape Evolution and Proximity Effects During Tip-Induced Electrochemical Processes SO ACS NANO LA English DT Article DE scanning probe microscopy; electrochemistry; silver; proximity effect; fractal; diffusion-limited aggregation ID DIFFUSION-LIMITED AGGREGATION; FRACTAL GROWTH; NANOSCALE; BATTERIES; ELECTRODEPOSITION; FERROELECTRICS; CHALLENGES; NUCLEATION; MICROSCOPY; CLUSTERS AB Voltage spectroscopies in scanning probe microscopy (SPM) techniques are widely used to investigate the electrochemical processes in nanoscale volumes, which are important for current key applications, such as batteries, fuel cells, catalysts, and memristors. The spectroscopic measurements are commonly performed on a grid of multiple points to yield spatially resolved maps of reversible and irreversible electrochemical functionalities. Hence, the spacing between measurement points is an important parameter to be considered, especially for irreversible electrochemical processes. Here, we report nonlocal electrochemical dynamics in chains of Ag particles fabricated by the SPM tip on a silver ion solid electrolyte. When the grid spacing is small compared with the size of the formed Ag particles,, anomalous chains of unequally sized particles with double periodicity evolve. This behavior is ascribed to a proximity effect during the tip-induced electrochemical process, specifically, size-dependent silver particle growth following the contact between the particles. In addition, fractal shape evolution of the formed Ag structures indicates that the growth-limiting process changes from Ag+/Ag redox reaction to Ag+-ion diffusion with the increase in the applied voltage and pulse duration. This study shows that characteristic shapes of the electrochemical products are good indicators for determining the underlying growth-limiting process, and emergence of complex phenomena during spectroscopic mapping of electrochemical functionalities. C1 [Yang, Sang Mo; Kalinin, Sergei V.; Strelcov, Evgheni] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Yang, Sang Mo; Noh, Tae Won] Inst for Basic Sci Korea, Ctr Correlated Electron Syst, Seoul 151742, South Korea. [Yang, Sang Mo; Noh, Tae Won] Seoul Natl Univ, Dept Phys & Astron, Seoul 151742, South Korea. [Paranthaman, Mariappan Parans] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. RP Yang, SM (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.; Yang, SM (reprint author), Inst for Basic Sci Korea, Ctr Correlated Electron Syst, Seoul 151742, South Korea.; Yang, SM (reprint author), Seoul Natl Univ, Dept Phys & Astron, Seoul 151742, South Korea. EM yangs@ornl.gov OI Yang, Sang Mo/0000-0003-1809-2938 FU DOE Office of Science User Facility; DOE; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division; [IBS-R009-D1] FX This research was supported (S.M.Y., S.V.K., and E.S.) by and conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. Support (S.M.Y. and S.V.K) was also provided by a DOE Presidential Early Career for Scientists and Engineers. This research was also supported (S.M.Y. and T.W.N.) by IBS-R009-D1, Korea. Materials synthesis work (M.P.P.) was sponsored by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division. NR 47 TC 1 Z9 1 U1 6 U2 32 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2016 VL 10 IS 1 BP 663 EP 671 DI 10.1021/acsnano.5b05686 PG 9 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA DC3JO UT WOS:000369115800070 PM 26743324 ER PT J AU Hsu, CH Dong, XH Lin, ZW Ni, B Lu, PT Jiang, Z Tian, D Shi, AC Thomas, EL Cheng, SZD AF Hsu, Chih-Hao Dong, Xue-Hui Lin, Zhiwei Ni, Bo Lu, Pengtao Jiang, Zhang Tian, Ding Shi, An-Chang Thomas, Edwin L. Cheng, Stephen Z. D. TI Tunable Affinity and Molecular Architecture Lead to Diverse Self-Assembled Supramolecular Structures in Thin Films SO ACS NANO LA English DT Article DE surface functionality; nanoparticles; molecular architecture; self-assembly; thin film ID X-RAY-SCATTERING; POLYHEDRAL OLIGOMERIC SILSESQUIOXANE; HEXAGONALLY PERFORATED LAYER; ABC TRIBLOCK COPOLYMERS; BLOCK-COPOLYMER; SHAPE AMPHIPHILES; PHASE-BEHAVIOR; DIBLOCK COPOLYMERS; GIANT SURFACTANTS; NM DOMAINS AB The self-assembly behavior of specifically designed giant surfactants is systematically studied in thin films using grazing incidence X-ray scattering and transmission electron microscopy, focusing on the effects of molecular nanoparticle (MNP) functionalities and molecular architectures on nanostructure formation. Two MNPs with different surface functionalities, i.e., hydrophilic carboxylic acid functionalized [60]fullerene (AC(60)) and omniphobic fluorinated polyhedral oligomeric silsesquioxane (FPOSS), are utilized as the head portions of the giant surfactants. By covalently tethering these functional MNPs onto the end point or junction point of polystyrene-block-poly(ethylene oxide) (PS-b-PEO) diblock copolymer, linear and star-like giant surfactants with different molecular architectures are constructed. With fixed length of the PEO block, changing the molecular weight of the PS block leads to the formation of various ordered phases and phase transitions. Due to the distinct affinity, the AC(60)-based and FPOSS-based giant surfactants form two- or three-component morphologies, respectively. A stretching parameter for the PS block is introduced to characterize the PS chain conformation in the different morphologies. The highly diverse self-assembled nanostructures with high etch resistance between components in small dimensions obtained from the giant surfactant thin films suggest that these macromolecules could provide a promising and robust platform for nanolithography applications. C1 [Hsu, Chih-Hao; Dong, Xue-Hui; Lin, Zhiwei; Ni, Bo; Lu, Pengtao; Tian, Ding; Cheng, Stephen Z. D.] Univ Akron, Coll Polymer Sci & Polymer Engn, Dept Polymer Sci, Akron, OH 44325 USA. [Jiang, Zhang] Argonne Natl Lab, Xray Sci Div, Adv Photon Source, 9700 S Cass Ave, Argonne, IL 60439 USA. [Shi, An-Chang] McMaster Univ, Dept Phys & Astron, Hamilton, ON L8S 4M1, Canada. [Thomas, Edwin L.] Rice Univ, Brown Sch Engn, Dept Mat Sci & Nano Engn, Houston, TX 77251 USA. [Thomas, Edwin L.] Rice Univ, Brown Sch Engn, Dept Chem & Biomol Engn, Houston, TX 77251 USA. RP Cheng, SZD (reprint author), Univ Akron, Coll Polymer Sci & Polymer Engn, Dept Polymer Sci, Akron, OH 44325 USA.; Shi, AC (reprint author), McMaster Univ, Dept Phys & Astron, Hamilton, ON L8S 4M1, Canada.; Thomas, EL (reprint author), Rice Univ, Brown Sch Engn, Dept Mat Sci & Nano Engn, Houston, TX 77251 USA. EM shi@mcmaster.ca; elt@rice.edu; scheng@uakron.edu RI Jiang, Zhang/A-3297-2012 OI Jiang, Zhang/0000-0003-3503-8909 FU National Science Foundation [DMR-1408872]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Natural Science and Engineering Research Council (NSERC) of Canada FX This work was supported by the National Science Foundation (DMR-1408872). 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 DE-AC02-06CH11357. A.-C.S. is supported by the Natural Science and Engineering Research Council (NSERC) of Canada. NR 47 TC 10 Z9 10 U1 13 U2 67 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2016 VL 10 IS 1 BP 919 EP 929 DI 10.1021/acsnano.5b06038 PG 11 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA DC3JO UT WOS:000369115800100 PM 26623661 ER PT J AU Gulec, A Phelan, D Leighton, C Klie, RF AF Gulec, Ahmet Phelan, Daniel Leighton, Chris Klie, Robert F. TI Simultaneous First-Order Valence and Oxygen Vacancy Order/Disorder Transitions in (Pr0.85Y0.15)(0.7)Ca0.3CoO3-delta via Analytical Transmission Electron Microscopy SO ACS NANO LA English DT Article DE perovskite cobaltites; transmission electron microscopy; electron energy loss spectroscopy; spin-state transitions; oxygen vacancy ordering ID SPIN-STATE; PHASE-SEPARATION; LACOO3; COBALTITES; MANGANESE AB Perovskite cobaltites have been studied for years as some of the few solids to exhibit thermally driven spin-state crossovers. The unanticipated first-order spin and electronic transitions recently discovered in Pr-based cobaltites are notably different from these conventional crossovers, and are understood in terms of a unique valence transition. In essence, the Pr valence is thought to spontaneously shift from 3+ toward 4+ on cooling, driving subsequent transitions in Co valence and electronic/magnetic properties. Here, we apply temperature-dependent transmission electron microscopy and spectroscopy to study this phenomenon, for the first time with atomic spatial resolution, in the prototypical (Pr0.85Y0.15)(0.70) Ca0.30CoO3-delta. In addition to the direct spectroscopic observation of charge transfer between Pr and Co at the 165 K transition (on both the Pr and O edges), we also find a simultaneous order/disorder transition associated with O vacancies. Remarkably, the first-order valence change drives a transition between ordered and random O vacancies, at constant O vacancy density, demonstrating reversible crystallization of such vacancies even at cryogenic temperatures. C1 [Gulec, Ahmet; Klie, Robert F.] Univ Illinois, Dept Phys, Chicago, IL 60607 USA. [Phelan, Daniel; Leighton, Chris] Univ Minnesota, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA. [Phelan, Daniel] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. RP Klie, RF (reprint author), Univ Illinois, Dept Phys, Chicago, IL 60607 USA. EM rfkliep@uic.edu FU National Science Foundation [DMR-0846748, DMR-1408427]; NSF MRI-R2 grant [DMR-0959470]; UIC Research Resources Center (RRC); DOE [DE-FG02-06ER46275]; DOE Office of Science, Basic Energy Sciences, Materials Science and Engineering Division FX Work at UIC was supported by grants from the National Science Foundation (Grant No. DMR-0846748 and DMR-1408427). The acquisition of the UIC JEOL JEMARA4200CF was supported by a NSF MRI-R2 grant (DMR-0959470). Support from the UIC Research Resources Center (RRC), in particular A.W. Nicholls is acknowledged. Work at UMN was supported by the DOE under DE-FG02-06ER46275. Work at ANL was supported by DOE Office of Science, Basic Energy Sciences, Materials Science and Engineering Division. The authors acknowledge the sample preparation efforts of M. Taylor and K. Bhatti. NR 58 TC 2 Z9 2 U1 2 U2 26 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2016 VL 10 IS 1 BP 938 EP 947 DI 10.1021/acsnano.5b06067 PG 10 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA DC3JO UT WOS:000369115800102 PM 26592896 ER PT J AU Wu, X Zhang, YW Takle, K Bilsel, O Li, ZJ Lee, H Zhang, ZJ Li, DS Fan, W Duan, CY Chan, EM Lois, C Xiang, Y Han, G AF Wu, Xiang Zhang, Yuanwei Takle, Kendra Bilsel, Osman Li, Zhanjun Lee, Hyungseok Zhang, Zijiao Li, Dongsheng Fan, Wei Duan, Chunying Chan, Emory M. Lois, Carlos Xiang, Yang Han, Gang TI Dye-Sensitized Core/Active Shell Upconversion Nanoparticles for Optogenetics and Bioimaging Applications SO ACS NANO LA English DT Article DE bioimaging; core/active shell structure; dye-sensitizing; near-infrared; optogenetics; upconversion nanoparticles ID IN-VIVO; UPCONVERTING NANOPARTICLES; CORE/SHELL NANOPARTICLES; WIRELESS OPTOGENETICS; PHOTODYNAMIC THERAPY; 2-PHOTON EXCITATION; DRUG-DELIVERY; BROAD-BAND; LUMINESCENCE; LIGHT AB Near-infrared (NIR) dye-sensitized upconversion nanoparticles (UCNPs) can broaden the absorption range and boost upconversion efficiency of UCNPs. Here, we achieved significantly enhanced up conversion luminescence in dye-sensitized core/active shell UCNPs via the doping of ytterbium ions (Yb3+) in the UCNP shell, which bridged the energy transfer from the dye to the UCNP core. As a result, we synergized the two most practical upconversion booster effectors (dye-sensitizing and core/shell enhancement) to amplify upconversion efficiency. We demonstrated two biomedical applications using these UCNPs. By using dye-sensitized core/active shell UCNP embedded poly(methyl methacrylate) polymer implantable systems, we successfully shifted the optogenetic neuron excitation window to a biocompatible and deep tissue penetrable 800 nm wavelength. Furthermore, UCNPs were water-solubilized with Pluronic F127 with high upconversion efficiency and can be imaged in a mouse model. C1 [Wu, Xiang; Zhang, Yuanwei; Bilsel, Osman; Li, Zhanjun; Lee, Hyungseok; Han, Gang] Univ Massachusetts, Sch Med, Dept Biochem & Mol Pharmacol, Worcester, MA 01605 USA. [Takle, Kendra; Lois, Carlos; Xiang, Yang] Univ Massachusetts, Sch Med, Dept Neurobiol, Worcester, MA 01605 USA. [Wu, Xiang; Duan, Chunying] Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116012, Peoples R China. [Chan, Emory M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Zhang, Zijiao] Zhejiang Univ, Dept Mat Sci & Engn, Hangzhou 310027, Peoples R China. [Li, Dongsheng] Pacific NW Natl Lab, Mat Sci Phys & Computat Sci Directorate, Richland, WA 99352 USA. [Fan, Wei] Univ Massachusetts, Dept Chem Engn, Amherst, MA 01003 USA. RP Han, G (reprint author), Univ Massachusetts, Sch Med, Dept Biochem & Mol Pharmacol, Worcester, MA 01605 USA. EM gang.han@umassmed.edu RI Li, Zhanjun/K-3199-2012 FU China Scholarship Council (CSC); Worcester Foundation Mel Cutler Award; National Institutes of Health [R01MH103133]; Human Frontier Science Program [RGY-0090/2014]; U.S. Department of Energy [DE-AC02-05CH11231]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences Early Career Research Program [67037] FX This research was supported by the China Scholarship Council (CSC) to X.W., a Worcester Foundation Mel Cutler Award, National Institutes of Health R01MH103133 to G.H, C.L., and Y.X., Human Frontier Science Program RGY-0090/2014 to G.H. and Y.X. Quantum yield work (E.M.C.) at the Molecular Foundry was supported by the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. D.L. is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences Early Career Research Program, under Award No. 67037. We also thank Dr. Shaul Aloni's help in TEM measurements. NR 43 TC 30 Z9 30 U1 83 U2 219 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2016 VL 10 IS 1 BP 1060 EP 1066 DI 10.1021/acsnano.5b06383 PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA DC3JO UT WOS:000369115800115 PM 26736013 ER PT J AU Poyser, CL Czerniuk, T Akimov, A Diroll, BT Gaulding, EA Salasyuk, AS Kent, AJ Yakovlev, DR Bayer, M Murray, CB AF Poyser, Caroline L. Czerniuk, Thomas Akimov, Andrey Diroll, Benjamin T. Gaulding, E. Ashley Salasyuk, Alexey S. Kent, Anthony J. Yakovlev, Dmitri R. Bayer, Manfred Murray, Christopher B. TI Coherent Acoustic Phonons in Colloidal Semiconductor Nanocrystal Superlattices SO ACS NANO LA English DT Article DE nanocrystal superlattice; colloidal nanoparticles; thin film; acoustic phonons; speed of sound ID QUANTUM-DOT; SUPRA-CRYSTALS; SIZE; LIGHT; CDSE; PHOTODETECTORS; NANOPARTICLES; MICROCRYSTALS; TEMPERATURE; EXCITATION AB The phonon properties of films fabricated from colloidal semiconductor nanocrystals play a major role in thermal conductance and electron scattering, which govern the principles for building colloidal-based electronics and optics including thermoelectric devices with a high ZT factor. The key point in understanding the phonon properties is to obtain the strength of the elastic bonds formed by organic ligands connecting the individual nanocrystallites. In the case of very weak bonding, the ligands become the bottleneck for phonon transport between infinitively rigid nanocrystals. In the opposite case of strong bonding, the colloids cannot be considered as infinitively rigid beads and the distortion of the superlattice caused by phonons includes the distortion of the colloids themselves. We use the picosecond acoustics technique to study the acoustic coherent phonons in superlattices of nanometer crygtalline CdSe colloids. We observe the quantization of phonons with frequencies up to 30 GHz. The frequencies of quantized phonons depend on the thickness of the colloidal films and possess linear phonon dispersion. The measured speed of sound and corresponding wave modulus in the colloidal films point on the strong elastic coupling provided by organic ligands between colloidal nanocrystals. C1 [Poyser, Caroline L.; Akimov, Andrey; Kent, Anthony J.] Univ Nottingham, Sch Phys & Astron, Nottingham NG7 2RD, England. [Czerniuk, Thomas; Yakovlev, Dmitri R.; Bayer, Manfred] TU Dortmund, Expt Phys 2, D-44227 Dortmund, Germany. [Diroll, Benjamin T.; Murray, Christopher B.] Univ Penn, Dept Chem, Philadelphia, PA 19104 USA. [Gaulding, E. Ashley; Murray, Christopher B.] Univ Penn, Dept Mat Sci & Engn, 3231 Walnut St, Philadelphia, PA 19104 USA. [Salasyuk, Alexey S.; Yakovlev, Dmitri R.; Bayer, Manfred] Russian Acad Sci, Ioffe Phys Tech Inst, St Petersburg 194021, Russia. [Diroll, Benjamin T.] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Akimov, A (reprint author), Univ Nottingham, Sch Phys & Astron, Nottingham NG7 2RD, England. EM andrey.akimov@nottingham.ac.uk OI Poyser, Caroline/0000-0001-8228-8025 FU Department of Energy, Office of Basic Sciences, Division of Materials Science [DE-SC0002158]; Deutsche Forschungsgemeinschaft [BA 1549/14-1]; German Ministry of Education and Research (BMBF) [FKZ: 05K13PE1]; Government of Russia [14.B25.31.0025] FX We acknowledge Al. L. Efros, A. L. Efros, A. V. Scherbakov, and B. A. Glavin for useful discussions. The work was partially supported by the Department of Energy, Office of Basic Sciences, Division of Materials Science (Award No. DE-SC0002158), Deutsche Forschungsgemeinschaft (BA 1549/14-1), and German Ministry of Education and Research (BMBF) (FKZ: 05K13PE1). A.S.S. thanks the Government of Russia for support through Program P220 (Grant No. 14.B25.31.0025) NR 56 TC 8 Z9 8 U1 6 U2 43 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2016 VL 10 IS 1 BP 1163 EP 1169 DI 10.1021/acsnano.5b06465 PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA DC3JO UT WOS:000369115800128 PM 26696021 ER PT J AU Luo, LL Zhao, BL Xiang, B Wang, CM AF Luo, Langli Zhao, Benliang Xiang, Bin Wang, Chong-Min TI Size-Controlled Intercalation-to-Conversion Transition in Lithiation of Transition-Metal Chalcogenides-NbSe3 SO ACS NANO LA English DT Article DE transition-metal chalcogenides (TMCs); Li ion batteries; in situ TEM; NbSe3; intercalation; conversion ID ION BATTERY APPLICATIONS; MOLYBDENUM-DISULFIDE MOS2; LITHIUM BATTERIES; TIS2 CATHODES; STORAGE; ELECTRODES; NANOSHEETS; GRAPHENE; NBSE3; LI AB Transition-metal chalcogenides (TMCs) can be used either as intercalation cathodes or as conversion type anodes for lithium ion batteries, for which two distinctively different lithiation reaction mechanisms govern the electrochemical performance of TMCs. However, the factors that control the transition of lithiation mechanisms remain elusive. In this work, we investigated the lithiation process of NbSe3 ribbons using in situ transmission electron microscopy and observed a size-dependent transition from intercalation to the conversion reaction. Large NbSe3 ribbons can accommodate high concentrations of Li+ through intercalation by relaxing their internal spacing, while lithiation of small NbSe3 ribbons proceeds readily to full conversion. We found that the size-dependent variation of the lithiation mechanism is associated with both Le diffusion in NbSe3 and the accommodation of newly formed phases. For large NbSe3 ribbons, the intercalation-to conversion transition is impeded by both long-range Le diffusion and large-scale accommodation of volume expansion induced by the formation of new phases. These results demonstrate the inherent structural instability of NbSe3 as an intercalation cathode and its high lithiation rate as a promising conversion-type anode. C1 [Luo, Langli; Wang, Chong-Min] Pacific NW Natl Lab, Environm Mol Sci Lab, 902 Battelle Blvd, Richland, WA 99352 USA. [Zhao, Benliang; Xiang, Bin] Univ Sci & Technol China, Chinese Acad Sci, Dept Mat Sci & Engn, Key Lab Mat Energy Convers, 96 Jinzhai Rd, Hefei 230026, Anhui, Peoples R China. RP Wang, CM (reprint author), Pacific NW Natl Lab, Environm Mol Sci Lab, 902 Battelle Blvd, Richland, WA 99352 USA.; Xiang, B (reprint author), Univ Sci & Technol China, Chinese Acad Sci, Dept Mat Sci & Engn, Key Lab Mat Energy Convers, 96 Jinzhai Rd, Hefei 230026, Anhui, Peoples R China. EM binxiang@ustc.edu.cn; Chongmin.Wang@pnnl.gov RI Xiang, Bin/C-9192-2012; Luo, Langli/B-5239-2013; OI Luo, Langli/0000-0002-6311-051X FU Office of Vehicle Technologies, U.S. Department of Energy (DOE) under the Advanced Batteries Materials Research (BMR) Program [DE-AC02-05CH11231, 18769, DE-AC-36-08GO28308]; Laboratory Directed Research and Development Program as part of the Chemical Imaging Initiative at PNNL; DOE's Office of Biological and Environmental Research; DOE [DE-AC05-76RLO1830]; National Natural Science Foundation of China [21373196] FX This work at Pacific Northwest National Laboratory (PNNL) was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies, U.S. Department of Energy (DOE), under Contracts DE-AC02-05CH11231, Subcontract 18769, and DE-AC-36-08GO28308 under the Advanced Batteries Materials Research (BMR) Program. The in situ microscopic study described in this paper was supported by the Laboratory Directed Research and Development Program as part of the Chemical Imaging Initiative at PNNL. The work was conducted in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a National Scientific User Facility sponsored by DOE's Office of Biological and Environmental Research and located at PNNL. PNNL is operated by Battelle for the DOE under Contract DE-AC05-76RLO1830. B.X. acknowledges support from the National Natural Science Foundation of China (21373196). NR 29 TC 2 Z9 2 U1 15 U2 72 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2016 VL 10 IS 1 BP 1249 EP 1255 DI 10.1021/acsnano.5b06614 PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA DC3JO UT WOS:000369115800138 PM 26593677 ER PT J AU Sabbi, E Lennon, DJ Anderson, J Cignoni, M van der Marel, RP Zaritsky, D De Marchi, G Panagia, N Gouliermis, DA Grebel, EK Gallagher, JS Smith, LJ Sana, H Aloisi, A Tosi, M Evans, CJ Arab, H Boyer, M de Mink, SE Gordon, K Koekemoer, AM Larsen, SS Ryon, JE Zeidler, P AF Sabbi, E. Lennon, D. J. Anderson, J. Cignoni, M. van der Marel, R. P. Zaritsky, D. De Marchi, G. Panagia, N. Gouliermis, D. A. Grebel, E. K. Gallagher, J. S., III Smith, L. J. Sana, H. Aloisi, A. Tosi, M. Evans, C. J. Arab, H. Boyer, M. de Mink, S. E. Gordon, K. Koekemoer, A. M. Larsen, S. S. Ryon, J. E. Zeidler, P. TI HUBBLE TARANTULA TREASURY PROJECT. III. PHOTOMETRIC CATALOG AND RESULTING CONSTRAINTS ON THE PROGRESSION OF STAR FORMATION IN THE 30 DORADUS REGION SO ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES LA English DT Article DE catalogs; galaxies: star clusters: individual (30 Doradus); Magellanic Clouds; stars: formation; stars: imaging; stars: pre-main sequence ID LARGE-MAGELLANIC-CLOUD; INITIAL MASS FUNCTION; GRAVITATIONAL LENSING EXPERIMENT; SUPERNOVA REMNANT N157B; GALAXY EVOLUTION SAGE; ALL-SKY SURVEY; M-CIRCLE-DOT; SPACE-TELESCOPE; LUMINOSITY FUNCTION; INTERSTELLAR-MEDIUM AB We present and describe the astro-photometric catalog of more than 800,000 sources found in the Hubble Tarantula Treasury Project (HTTP). HTTP is a Hubble Space Telescope Treasury program designed to image the entire 30 Doradus region down to the sub-solar (similar to 0.5M(circle dot)) mass regime using the Wide Field Camera 3 and the Advanced Camera for Surveys. We observed 30 Doradus in the near-ultraviolet (F275W, F336W), optical (F555W, F658N, F775W), and near-infrared (F110W, F160W) wavelengths. The stellar photometry was measured using point-spread function fitting across all. bands simultaneously. The relative astrometric accuracy of the catalog is 0.4 mas. The astro-photometric catalog, results from artificial star experiments, and the mosaics for all the filters are available for download. Color-magnitude diagrams are presented showing the spatial distributions and ages of stars within 30 Dor as well as in the surrounding fields. HTTP provides the first rich and statistically significant sample of intermediate-and low-mass pre-main sequence candidates and allows us to trace how star formation has been developing through the region. The depth and high spatial resolution of our analysis highlight the dual role of stellar feedback in quenching and triggering star formation on the giant H II region scale. Our results are consistent with stellar sub-clustering in a partially filled gaseous nebula that is offset toward our side of the Large Magellanic Cloud. C1 [Sabbi, E.; Anderson, J.; Cignoni, M.; van der Marel, R. P.; Panagia, N.; Sana, H.; Aloisi, A.; Arab, H.; Gordon, K.; Koekemoer, A. M.] Space Telescope Sci Inst, 3700 San Martin Dr, Baltimore, MD 21218 USA. [Lennon, D. J.] ESA European Space Astron Ctr, Apdo Correo 78, E-28691 Madrid, Spain. [Zaritsky, D.] Univ Arizona, Steward Observ, 933 North Cherry Ave, Tucson, AZ 85721 USA. [De Marchi, G.] European Space Agcy, Dept Space Sci, Keplerlaan 1, NL-2200 AG Noordwijk, Netherlands. [Panagia, N.] Osserv Astrofis Catania, Ist Nazl Astrofis, Via Santa Sofia 78, I-95123 Catania, Italy. [Panagia, N.] Supernova Ltd, OYV 131,Northsound Rd, Virgin Gorda, British Virgin, England. [Gouliermis, D. A.] Heidelberg Univ, Zentrum Astron, Inst Theoret Astrophys, Albert Ueberle Str 2, D-69120 Heidelberg, Germany. [Gouliermis, D. A.] Max Planck Inst Astron, Konigstuhl 17, D-69117 Heidelberg, Germany. [Grebel, E. K.; Zeidler, P.] Heidelberg Univ, Zentrum Astron, Astron Rechen Inst, Monchhofstr 12-14, D-69120 Heidelberg, Germany. [Gallagher, J. S., III; Ryon, J. E.] Univ Wisconsin, Dept Astron, 475 N Charter St, Madison, WI 53706 USA. [Smith, L. J.] ESA STScI, 3700 San Martin Dr, Baltimore, MD 21218 USA. [Tosi, M.] Osservatorio Astron Bologna, Ist Nazl Astrofis, Via Ranzani 1, I-40127 Bologna, Italy. [Evans, C. J.] Royal Observ, UK Astron Technol Ctr, Blackford Hill, Edinburgh EH9 3HJ, Midlothian, Scotland. [Boyer, M.] NASA, Goddard Space Flight Ctr, Observat Cosmol Lab, Code 665, Greenbelt, MD 20771 USA. [Boyer, M.] Oak Ridge Associated Univ, Oak Ridge, TN 37831 USA. [de Mink, S. E.] Univ Amsterdam, Astron Inst Anton Pannekoek, POB 94249, NL-1090 GE Amsterdam, Netherlands. [Larsen, S. S.] Radboud Univ Nijmegen, Dept Astrophys IMAPP, POB 9010, NL-6500 GL Nijmegen, Netherlands. RP Sabbi, E (reprint author), Space Telescope Sci Inst, 3700 San Martin Dr, Baltimore, MD 21218 USA. EM sabbi@stsci.edu RI Cignoni, Michele/J-9365-2016; Tosi, Monica/O-9377-2015; Sana, Hugues/B-2664-2013; OI Cignoni, Michele/0000-0001-6291-6813; Tosi, Monica/0000-0002-0986-4759; Sana, Hugues/0000-0001-6656-4130; de Mink, Selma/0000-0001-9336-2825; Lennon, Daniel/0000-0003-3063-4867; /0000-0002-1891-3794; Koekemoer, Anton/0000-0002-6610-2048 FU NASA [NAS 5-26555]; NASA through grants from the Space Telescope Science Institute [12499, 12939]; German Research Foundation (DFG) [GO 1659/3-2, SFB 881, B5]; European Commission [H2020-MSCA-IF-2014, 661502]; Italian MIUR [PRIN-MIUR 2010LY5N2T] FX We thank the anonymous referee for the thorough review and highly appreciate the comments and suggestions. which significantly contributed to improving the quality of this paper. We thank Karen Levay and the MAST HLSP Team at STScI for their invaluable help in releasing to the astronomical community all the high level science products associated with HTTP. Based on observations with the NASA/ESA Hubble Space Telescope, obtained at the Space Telescope Science Institute, which is operated by AURA Inc., under NASA contract NAS 5-26555. These observations were associated with Programs 12499 and 12939. Support for both Programs 12499 and 12939 was provided by NASA through grants from the Space Telescope Science Institute. D.A.G. kindly acknowledges financial support by the German Research Foundation (DFG) through grant GO 1659/3-2. S.d.M. acknowledges support by the European Commission, grant H2020-MSCA-IF-2014, project ID 661502. M.T. was partially funded by the Italian MIUR through the grant PRIN-MIUR 2010LY5N2T. E.K.G. acknowledges support by Sonderforschungsbereich SFB 881 "The Milky Way System" of the German Research Foundation (DFG), particularly subproject B5. NR 94 TC 4 Z9 4 U1 2 U2 4 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0067-0049 EI 1538-4365 J9 ASTROPHYS J SUPPL S JI Astrophys. J. Suppl. Ser. PD JAN PY 2016 VL 222 IS 1 AR 11 DI 10.3847/0067-0049/222/1/11 PG 25 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA DC1NF UT WOS:000368982300011 ER PT J AU Sanbonmatsu, KY AF Sanbonmatsu, Karissa Y. TI Towards structural classification of long non-coding RNAs SO BIOCHIMICA ET BIOPHYSICA ACTA-GENE REGULATORY MECHANISMS LA English DT Article DE RNA; Long non-coding RNA; Non-coding RNA; RNA structure; RNA biochemistry ID STEROID-RECEPTOR RNA; X-CHROMOSOME INACTIVATION; SECONDARY STRUCTURE MODEL; GENOME-WIDE MEASUREMENT; GENE-EXPRESSION; S-ADENOSYLMETHIONINE; NUCLEAR PARASPECKLES; BINDING-PROTEINS; ACTIVATOR SRA; RIBOSOMAL-RNA AB While long non-coding RNAs play key roles in disease and development, few structural studies have been performed to date for this emerging class of RNAs. Previous structural studies are reviewed, and a pipeline is presented to determine secondary structures of long non-coding RNAs. Similar to riboswitches, experimentally determined secondary structures of long non-coding RNAs for one species, may be used to improve sequence/structure alignments for other species. As riboswitches have been classified according to their secondary structure, a similar scheme could be used to classify long non-coding RNAs. This article is part of a Special Issue titled: Clues to long noncoding RNA taxonomy1, edited by Dr. Tetsuro Hirose and Dr. Shinichi Nakagawa. (C) 2015 Published by Elsevier B.V. C1 [Sanbonmatsu, Karissa Y.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RP Sanbonmatsu, KY (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM kys@lanl.gov FU United States Department of Energy [W-740- ENG-36]; LDRD program at Los Alamos National Laboratory FX This work was performed under the auspices of the United States Department of Energy under contract W-740- ENG-36 and the LDRD program at Los Alamos National Laboratory. NR 72 TC 3 Z9 3 U1 1 U2 10 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1874-9399 EI 0006-3002 J9 BBA-GENE REGUL MECH JI Biochim. Biophys. Acta-Gene Regul. Mech. PD JAN PY 2016 VL 1859 IS 1 BP 41 EP 45 DI 10.1016/j.bbagrm.2015.09.011 PG 5 WC Biochemistry & Molecular Biology; Biophysics SC Biochemistry & Molecular Biology; Biophysics GA DB8DQ UT WOS:000368747600006 PM 26537437 ER PT J AU Tan, ECD Talmadge, M Dutta, A Hensley, J Snowden-Swan, LJ Humbird, D Schaidle, J Biddy, M AF Tan, Eric C. D. Talmadge, Michael Dutta, Abhijit Hensley, Jesse Snowden-Swan, Lesley J. Humbird, David Schaidle, Joshua Biddy, Mary TI Conceptual process design and economics for the production of high-octane gasoline blendstock via indirect liquefaction of biomass through methanol/dimethyl ether intermediates SO BIOFUELS BIOPRODUCTS & BIOREFINING-BIOFPR LA English DT Article DE biomass; thermochemical conversion; indirect gasification; dimethyl ether homologation; high-octane gasoline; process design; techno-economic analysis; sustainability ID DIMETHYL ETHER; PILOT-SCALE; METHANOL AB This work describes in detail one potential conversion process for the production of high-octane gasoline blendstock via indirect liquefaction of biomass. The processing steps of this pathway include the conversion of biomass to synthesis gas via indirect gasification, gas clean-up via reforming of tars and other hydrocarbons, catalytic conversion of syngas to methanol, methanol dehydration to dimethyl ether (DME), and the homologation of DME over a zeolite catalyst to high-octane gasoline-range hydrocarbon products. The current process configuration has similarities to conventional methanol-to-gasoline (MTG) technologies, but there are key distinctions, specifically regarding the product slate, catalysts, and reactor conditions. A techno-economic analysis is performed to investigate the production of high-octane gasoline blendstock. The design features a processing daily capacity of 2000 tonnes (2205 short tons) of dry biomass. The process yields 271 liters of liquid fuel per dry tonne of biomass (65 gal/dry ton), for an annual fuel production rate of 178 million liters (47 MM gal) at 90% on-stream time. The estimated total capital investment for an n(th)-plant is $438 million. The resulting minimum fuel selling price (MFSP) is $0.86 per liter or $3.25 per gallon in 2011 US dollars. A rigorous sensitivity analysis captures uncertainties in costs and plant performance. Sustainability metrics for the conversion process are quantified and assessed. The potential premium value of the high-octane gasoline blendstock is examined and found to be at least as competitive as fossil-derived blendstocks. A simple blending strategy is proposed to demonstrate the potential for blending the biomass-derived blendstock with petroleum-derived intermediates. Published 2015. This article is a U.S. Government work and is in the public domain in the USA. Biofuels, Bioproducts and Biorefining published by Society of Industrial Chemistry and John Wiley & Sons Ltd. C1 [Tan, Eric C. D.; Talmadge, Michael; Dutta, Abhijit; Hensley, Jesse; Schaidle, Joshua; Biddy, Mary] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Snowden-Swan, Lesley J.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Humbird, David] DWH Proc Consulting LLC, Centennial, CO USA. RP Tan, ECD (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM eric.tan@nrel.gov FU US Department of Energy's Biomass Program [DE-AC36-08-GO28308]; National Renewable Energy Laboratory; US Department of Energy [DE-AC05-76RL01830] FX This work was supported by the US Department of Energy's Biomass Program, funding under Contract DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. Pacific Northwest National Laboratory is operated for the US Department of Energy by Battelle under Contract DE-AC05-76RL01830. We thank Jeff Ross, Danielle Sexton, Raymond Yap, and John Lukas at Harris Group Inc., for help in some equipment cost estimation and process flow diagram. NR 39 TC 2 Z9 2 U1 10 U2 29 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-104X EI 1932-1031 J9 BIOFUEL BIOPROD BIOR JI Biofuels Bioprod. Biorefining PD JAN-FEB PY 2016 VL 10 IS 1 BP 17 EP 35 DI 10.1002/bbb.1611 PG 19 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA DB9MI UT WOS:000368839900012 ER PT J AU Sokhansanj, S Webb, E AF Sokhansanj, Shahab Webb, Erin TI Evaluating industrial drying of cellulosic feedstock for bioenergy: a systems approach SO BIOFUELS BIOPRODUCTS & BIOREFINING-BIOFPR LA English DT Article DE bioenergy feedstocks; biomass dryers; biomass burners; moisture content; humidity ratio; heat energy; drying costs; heat recycling ID BIOMASS; TECHNOLOGIES AB A large portion of herbaceous and woody biomass must be dried following harvest. Natural field drying is possible if the weather cooperates. Mechanical drying is a certain way of reducing the moisture content of biomass. This paper presents an engineering analysis applied to drying of 10 Mg h(-1) (exit mass flow) of biomass with an initial moisture content ranging from 25% to 70% (wet mass basis) down to 10% exit moisture content. The requirement for hog fuel to supply heat to the dryer increases from 0.5 dry Mg to 3.8 dry Mg h(-1) with the increased initial moisture of biomass. The capital cost for the entire drying system including equipment for biomass size reduction, pollution control, dryer, and biomass combustor sums up to more than $4.7 million. The operating cost (electricity, labor, repair, and maintenance) minus fuel cost for the dryer alone amount to 4.05 Mg-1 of dried biomass. For 50% moisture content biomass, the cost of fuel to heat the drying air is $7.41/ dry ton of biomass for a total $11.46 per dry ton at 10% moisture content. The fuel cost ranges from a low of $2.21 to a high of $18.54 for a biomass at an initial moisture content of 25% to 75%, respectively. This wide range in fuel cost indicates the extreme sensitivity of the drying cost to initial moisture content of biomass and to ambient air humidity and temperature and highlights the significance of field drying for a cost effective drying operation. (c) 2016 Society of Chemical Industry and John Wiley & Sons, Ltd C1 [Sokhansanj, Shahab; Webb, Erin] Oak Ridge Natl Lab, Div Environm Sci, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. RP Sokhansanj, S (reprint author), Oak Ridge Natl Lab, Div Environm Sci, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM sokhansanjs@ornl.gov FU Bioenergy Technology Office of the US Department of the Energy's Energy Efficiency and Renewable Energy FX The Bioenergy Technology Office of the US Department of the Energy's Energy Efficiency and Renewable Energy supported and funded this study. The authors gratefully acknowledge Deborah Counce for assistance with editing and formatting this report. NR 19 TC 0 Z9 0 U1 2 U2 6 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-104X EI 1932-1031 J9 BIOFUEL BIOPROD BIOR JI Biofuels Bioprod. Biorefining PD JAN-FEB PY 2016 VL 10 IS 1 BP 47 EP 55 DI 10.1002/bbb.1619 PG 9 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA DB9MI UT WOS:000368839900014 ER PT J AU Zhang, YM Heath, G Carpenter, A Fisher, N AF Zhang, Yimin Heath, Garvin Carpenter, Alberta Fisher, Noah TI Air pollutant emissions inventory of large-scale production of selected biofuels feedstocks in 2022 SO BIOFUELS BIOPRODUCTS & BIOREFINING-BIOFPR LA English DT Article DE biomass; bioenergy; sustainability; air quality; second-generation ID UNITED-STATES; QUALITY IMPACTS; GASOLINE; ETHANOL AB For climate protection and energy security reasons, biofuels are proposed to replace a significant fraction of fossil transportation fuel. Recognition of differences in production pathways between biofuels and fossil fuels has motivated an emerging literature that considers air quality and human health impacts of potential changes to the magnitude, location, timing, and type of air pollutants emitted. To inform research and development of advanced biofuel production systems as well as air quality management decisions, we have developed a highly resolved inventory of air pollutant emissions for a baseline scenario of current and future US biofuel feedstock production systems using data from recent research. We find that in most US counties, production of cellulosic biofuel feedstocks using advanced practices exhibits lower air pollutant emissions than current corn grain production. An analysis of the contributing sources to each of the seven evaluated air pollutants helps identify emission reduction opportunities. Compared to the 2008 National Emissions Inventory, production of cellulosic biofuel feedstocks to meet regulatory requirements in 2022 typically represents small increments of air emissions, though for certain pollutants and counties, a threshold may be reached whereby further examination may be warranted to ensure air quality standards can be achieved. Given that the advanced biofuel supply chain system is in its infancy, considerable opportunities exist to minimize adverse impacts while maximizing the benefits of advanced biofuels. This analysis enables more informed technology development decisions and identification of mitigation opportunities in the biofuel feedstock production stage. (c) 2015 Society of Chemical Industry and John Wiley & Sons, Ltd C1 [Zhang, Yimin; Heath, Garvin; Carpenter, Alberta] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Fisher, Noah] Natl Renewable Energy Lab, Technol Syst & Sustainabil Anal Grp, Golden, CO 80401 USA. RP Heath, G (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM Garvin.Heath@nrel.gov FU US Department of Energy's Bioenergy Technologies Office [DE-AC36-08-GO28308]; National Renewable Energy Laboratory FX Funding for this project was provided by the US Department of Energy's Bioenergy Technologies Office under Contract No. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. The authors appreciate the feedback and contributions from Chris Tessum, Jason Hill, and Julian Marshall (University of Minnesota); Jacob Jacobson (Idaho National Laboratory); Laurence Eaton and Anthony Turhollow (Oak Ridge National Laboratory); Chad Hellwinckel (University of Tennessee); and Michael Wang (Argonne National Laboratory). NR 43 TC 1 Z9 1 U1 4 U2 20 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-104X EI 1932-1031 J9 BIOFUEL BIOPROD BIOR JI Biofuels Bioprod. Biorefining PD JAN-FEB PY 2016 VL 10 IS 1 BP 56 EP 69 DI 10.1002/bbb.1620 PG 14 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA DB9MI UT WOS:000368839900015 ER PT J AU Neumann, RB Blazewicz, SJ Conaway, CH Turetsky, MR Waldrop, MP AF Neumann, Rebecca B. Blazewicz, Steven J. Conaway, Christopher H. Turetsky, Merritt R. Waldrop, Mark P. TI Modeling CH4 and CO2 cycling using porewater stable isotopes in a thermokarst bog in Interior Alaska: results from three conceptual reaction networks SO BIOGEOCHEMISTRY LA English DT Article DE Carbon fluxes; Homoacetogenesis; Methanogenesis; Methanotrophy; Microbial rates; Peat; Model; (CO2)-C-13; (CH4)-C-13; Carbon isotopes ID NORTH CENTRAL ALBERTA; NEW-HAMPSHIRE WETLAND; CAREX DOMINATED FEN; METHANE PRODUCTION; CARBON ISOTOPES; ORGANIC-MATTER; METHANOGENIC ARCHAEA; PEATLAND ECOSYSTEMS; LOW-TEMPERATURE; PERMAFROST AB Quantifying rates of microbial carbon transformation in peatlands is essential for gaining mechanistic understanding of the factors that influence methane emissions from these systems, and for predicting how emissions will respond to climate change and other disturbances. In this study, we used porewater stable isotopes collected from both the edge and center of a thermokarst bog in Interior Alaska to estimate in situ microbial reaction rates. We expected that near the edge of the thaw feature, actively thawing permafrost and greater abundance of sedges would increase carbon, oxygen and nutrient availability, enabling faster microbial rates relative to the center of the thaw feature. We developed three different conceptual reaction networks that explained the temporal change in porewater CO2, CH4, delta C-13-CO2 and delta C-13-CH4. All three reaction-network models included methane production, methane oxidation and CO2 production, and two of the models included homoacetogenesis-a reaction not previously included in isotope-based porewater models. All three models fit the data equally well, but rates resulting from the models differed. Most notably, inclusion of homoacetogenesis altered the modeled pathways of methane production when the reaction was directly coupled to methanogenesis, and it decreased gross methane production rates by up to a factor of five when it remained decoupled from methanogenesis. The ability of all three conceptual reaction networks to successfully match the measured data indicate that this technique for estimating in situ reaction rates requires other data and information from the site to confirm the considered set of microbial reactions. Despite these differences, all models indicated that, as expected, rates were greater at the edge than in the center of the thaw bog, that rates at the edge increased more during the growing season than did rates in the center, and that the ratio of acetoclastic to hydrogenotrophic methanogenesis was greater at the edge than in the center. In both locations, modeled rates (excluding methane oxidation) increased with depth. A puzzling outcome from the effort was that none of the models could fit the porewater dataset without generating "fugitive" carbon (i.e., methane or acetate generated by the models but not detected at the field site), indicating that either our conceptualization of the reactions occurring at the site remains incomplete or our site measurements are missing important carbon transformations and/or carbon fluxes. This model-data discrepancy will motivate and inform future research efforts focused on improving our understanding of carbon cycling in permafrost wetlands. C1 [Neumann, Rebecca B.] Univ Washington, Dept Civil & Environm Engn, Seattle, WA 98195 USA. [Blazewicz, Steven J.; Conaway, Christopher H.; Waldrop, Mark P.] US Geol Survey, 345 Middlefield Rd, Menlo Pk, CA 94025 USA. [Turetsky, Merritt R.] Univ Guelph, Dept Integrat Biol, Guelph, ON N1G 2W1, Canada. [Blazewicz, Steven J.] Lawrence Livermore Natl Lab, Livermore, CA USA. RP Neumann, RB (reprint author), Univ Washington, Dept Civil & Environm Engn, Seattle, WA 98195 USA. EM rbneum@uw.edu FU U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-SC-0010338]; U.S. National Aeronautics and Space Administration NASA [NNX11AR16G]; USGS Climate Science Center; USGS Mendenhall Postdoctoral Fellowship program; Bonanza Creek LTER Program; NSF [DEB 1026415]; USDA Forest Service, Pacific Northwest Research Station [PNW01-JV112619320-16]; USGS Climate and Land RD Program FX We thank Julie Shoemaker for input and advice on the reaction network modeling; Burt Thomas for input and advice on the peeper method; Monica Haw, Torren Campbell and Sabrina Sevilgen for laboratory assistance; Lily Cohen and Sarah Wood for field assistance; Jack McFarland for sharing oxygen data; Eugenie Euskirchen, Jennifer Harden, and David McGuire for their participation in the APEX research program; and Jeff Chanton, Larry Miller and an anonymous reviewer for input that improved the manuscript. This material is based upon work supported, in part, by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research under Award Number DE-SC-0010338; the U.S. National Aeronautics and Space Administration NASA grant NNX11AR16G; the USGS Climate Science Center and USGS Climate and Land R&D Program; and the USGS Mendenhall Postdoctoral Fellowship program. Research Experiences for Undergraduates (REU) funding and considerable logistic support were provided by the Bonanza Creek LTER Program, which is jointly funded by NSF (DEB 1026415) and the USDA Forest Service, Pacific Northwest Research Station (PNW01-JV112619320-16). Any use of trade names is for descriptive purposes only and does not imply endorsement by the U.S. Government. Data used in this publication are available on the Bonanza Creek LTER website (www.lter.uaf.edu/data.cfm). NR 74 TC 1 Z9 1 U1 9 U2 32 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0168-2563 EI 1573-515X J9 BIOGEOCHEMISTRY JI Biogeochemistry PD JAN PY 2016 VL 127 IS 1 BP 57 EP 87 DI 10.1007/s10533-015-0168-2 PG 31 WC Environmental Sciences; Geosciences, Multidisciplinary SC Environmental Sciences & Ecology; Geology GA DB7UT UT WOS:000368722700005 ER PT J AU Hines, WC Kuhn, I Thi, K Chu, B Stanford-Moore, G Sampayo, R Garbe, JC Stampfer, M Borowsky, AD Bissell, MJ AF Hines, William C. Kuhn, Irene Thi, Kate Chu, Berbie Stanford-Moore, Gaelen Sampayo, Rocio Garbe, James C. Stampfer, Martha Borowsky, Alexander D. Bissell, Mina J. TI 184AA3: a xenograft model of ER breast adenocarcinoma SO BREAST CANCER RESEARCH AND TREATMENT LA English DT Article DE Luminal breast cancer models; Xenograft; Intratumoral heterogeneity; Microenvironment ID MAMMARY EPITHELIAL-CELLS; CANCER CELLS; TUMOR HETEROGENEITY; IDENTIFICATION; GROWTH; LINES; MULTIPOTENCY; METASTASIS; DISEASE AB Despite the prevalence and significant morbidity resulting from estrogen receptor positive (ER+) breast adenocarcinomas, there are only a few models of this cancer subtype available for drug development and arguably none for studying etiology. Those models that do exist have questionable clinical relevance. Given our goal of developing luminal models, we focused on six cell lines derived by minimal mutagenesis from normal human breast cells, and asked if any could generate clinically relevant xenografts, which we then extensively characterized. Xenografts of one cell line, 184AA3, consistently formed ER+ adenocarcinomas that had a high proliferative rate and other features consistent with "luminal B" intrinsic subtype. Squamous and spindle cell/mesenchymal differentiation was absent, in stark contrast to other cell lines that we examined or others have reported. We explored intratumoral heterogeneity produced by 184AA3 by immunophenotyping xenograft tumors and cultured cells, and characterized marker expression by immunofluorescence and flow cytometry. A CD44111gh subpopulation was discovered, yet their tumor forming ability was far less than CD44(Low) cells. Single cell cloning revealed the phenotypic plasticity of 184AA3, consistent with the intratumoral heterogeneity observed in xenografts. Characterization of ER expression in cultures revealed ER protein and signaling is intact, yet when estrogen was depleted in culture, and in vivo, it did not impact cell or tumor growth, analogous to therapeutically resistant ER+ cancers. This model is appropriate for studies of the etiology of ovarian hormone independent adenocarcinomas, for identification of therapeutic targets, predictive testing, and drug development. C1 [Hines, William C.; Kuhn, Irene; Thi, Kate; Chu, Berbie; Stanford-Moore, Gaelen; Garbe, James C.; Stampfer, Martha; Bissell, Mina J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Mailstop 977R225A,1 Cyclotron Rd, Berkeley, CA 94720 USA. [Sampayo, Rocio] Inst Oncol Angel H Roffo UBA, Area Invest, Buenos Aires, DF, Argentina. [Borowsky, Alexander D.] Univ Calif Davis, Dept Pathol & Lab Med, Davis, CA 95616 USA. [Borowsky, Alexander D.] Univ Calif Davis, Ctr Comparat Med, Davis, CA 95616 USA. RP Hines, WC; Bissell, MJ (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Mailstop 977R225A,1 Cyclotron Rd, Berkeley, CA 94720 USA. EM CHines@LBL.GOV; MJBissell@LBL.GOV FU U.S. Department of Defense [W81XWH0810736, W81XWH12M9532]; National Cancer Institute [R37CA064786, R01CA140663, U54CA112970]; U.S. Department of Energy, Office of Biological and Environmental Research and Low Dose Scientific Focus Area [DE-AC02-05CH1123]; Breast Cancer Research Foundation FX For their invaluable technical assistance during this project, we thank Maria Rojec, Dinah Groesser, Alvin Lo, Sun Young Lee, Xuefei Tian, and Eva Lee (Lawrence Berkeley National Laboratory). We appreciate also the expertise and help given by Judith Walls and Ed Hubbard (University of California, Davis Center for Comparative Medicine). We express special gratitude also to Michelle Scott of the LBNL flow cytometry and Advanced microscopy facility for her expert technical advice and assistance. Grant support: Innovator award to M.J.B. from the U.S. Department of Defense (W81XWH0810736 and W81XWH12M9532) and in part by National Cancer Institute awards (R37CA064786, R01CA140663, U54CA112970) and by grants from the U.S. Department of Energy, Office of Biological and Environmental Research and Low Dose Scientific Focus Area (Contract No. DE-AC02-05CH1123) and the Breast Cancer Research Foundation. The funders had no role in the study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 42 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0167-6806 EI 1573-7217 J9 BREAST CANCER RES TR JI Breast Cancer Res. Treat. PD JAN PY 2016 VL 155 IS 1 BP 37 EP 52 DI 10.1007/s10549-015-3649-z PG 16 WC Oncology SC Oncology GA DC1VB UT WOS:000369004200005 PM 26661596 ER PT J AU Li, HY Meng, B Chai, SH Liu, HL Dai, S AF Li, Haiying Meng, Bo Chai, Song-Hai Liu, Honglai Dai, Sheng TI Hyper-crosslinked beta-cyclodextrin porous polymer: an adsorption-facilitated molecular catalyst support for transformation of water-soluble aromatic molecules SO CHEMICAL SCIENCE LA English DT Article ID FUNCTIONALIZED MESOPOROUS SILICA; ORGANIC POLYMERS; P-NITROPHENOL; WASTE-WATER; REDUCTION; REMOVAL; NANOCOMPOSITES; 4-NITROPHENOL; NANOPARTICLES; SEPARATION AB A hyper-crosslinked beta-cyclodextrin porous polymer (BnCD-HCPP) was designed and synthesized facilely by beta-cyclodextrin benzylation and subsequent crosslinking via a Friedel-Crafts alkylation route. The BnCD-HCPP shows an extremely high BET surface area, large pore volume, and high thermal stability, making it a highly efficient adsorbent for removal of aromatic pollutants from water. The adsorption efficiency in terms of distribution coefficient, defined as the ratio of adsorption capacity to equilibrium adsorbate concentration, ranged from 103 to 106 mL g(-1) within a concentration of 0-100 ppm, one order of magnitude higher than that of other beta-cyclodextrin-based adsorbents reported previously. The molar percentage of adsorbate to beta-cyclodextrin exceeded 300%, suggesting that the adsorption occurred not only in the cyclodextrin cavities via a 1 : 1 complexation, but also in the nanopores of the BnCD-HCPP created during the hyper-crosslinking. The BnCD-HCPP can be further functionalized by incorporation of gold nanoparticles for catalytic transformation of adsorbed phenolic compounds such as 4-nitrophenol to 4-aminophenol. C1 [Li, Haiying; Liu, Honglai] E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China. [Li, Haiying; Liu, Honglai] E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China. [Li, Haiying; Dai, Sheng] Oak Ridge Natl Lab, Chem Sci Div, Oak Ridge, TN 37831 USA. [Meng, Bo; Chai, Song-Hai; Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. RP Liu, HL (reprint author), E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China.; Liu, HL (reprint author), E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China.; Dai, S (reprint author), Oak Ridge Natl Lab, Chem Sci Div, Oak Ridge, TN 37831 USA.; Chai, SH; Dai, S (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. EM schai@utk.edu; hlliu@ecust.edu.cn; 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, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division; 111 Project of China [B08021] FX H. Li and H. Liu thank the National Basic Research Program of China (2013CB733501), the National Natural Science Foundation of China (No. 91334203), the 111 Project of China (No. B08021) and the Fundamental Research Funds for the Central Universities of China. S. Chai and S. Dai were supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division. NR 38 TC 12 Z9 12 U1 28 U2 89 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2041-6520 EI 2041-6539 J9 CHEM SCI JI Chem. Sci. PY 2016 VL 7 IS 2 BP 905 EP 909 DI 10.1039/c5sc04034e PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA DB9KR UT WOS:000368835300007 ER PT J AU Turkin, A Zhang, L Marcozzi, A Mangel, WF Herrmann, A van Oijen, AM AF Turkin, Alexander Zhang, Lei Marcozzi, Alessio Mangel, Walter F. Herrmann, Andreas van Oijen, Antoine M. TI Speeding up biomolecular interactions by molecular sledding SO CHEMICAL SCIENCE LA English DT Article ID DNA-TEMPLATED SYNTHESIS; ADENOVIRUS-PROTEINASE; VIRAL-PROTEINASE; GROOVE BINDER; IN-VITRO; PEPTIDE; PCR; PROCESSIVITY; POLYMERASE AB Numerous biological processes involve association of a protein with its binding partner, an event that is preceded by a diffusion-mediated search bringing the two partners together. Often hindered by crowding in biologically relevant environments, three-dimensional diffusion can be slow and result in long bimolecular association times. Similarly, the initial association step between two binding partners often represents a rate-limiting step in biotechnologically relevant reactions. We demonstrate the practical use of an 11-a.a. DNA-interacting peptide derived from adenovirus to reduce the dimensionality of diffusional search processes and speed up associations between biological macromolecules. We functionalize binding partners with the peptide and demonstrate that the ability of the peptide to one-dimensionally diffuse along DNA results in a 20-fold reduction in reaction time. We also show that modifying PCR primers with the peptide sled enables significant acceleration of standard PCR reactions. C1 [Turkin, Alexander; van Oijen, Antoine M.] Univ Groningen, Zernike Inst Adv Mat, Single Mol Biophys, NL-9747 AG Groningen, Netherlands. [Zhang, Lei; Marcozzi, Alessio; Herrmann, Andreas] Univ Groningen, Dept Polymer Chem, Zernike Inst Adv Mat, Nijenborgh 16, NL-9747 AG Groningen, Netherlands. [Mangel, Walter F.] Brookhaven Natl Lab, Upton, NY 11973 USA. RP van Oijen, AM (reprint author), Univ Groningen, Zernike Inst Adv Mat, Single Mol Biophys, NL-9747 AG Groningen, Netherlands.; Herrmann, A (reprint author), Univ Groningen, Dept Polymer Chem, Zernike Inst Adv Mat, Nijenborgh 16, NL-9747 AG Groningen, Netherlands. EM a.herrmann@rug.nl; m.van.oijen@rug.nl OI van Oijen, Antoine/0000-0002-1794-5161; Herrmann, Andreas/0000-0002-8886-0894 FU Netherlands Organization for Scientific Research (NWO) [Vici 680-47-607]; European Research Council (ERC) [281098]; National Institute of Allergy and Infectious Diseases of the National Institutes of Health [R01AI41599, R21AI113565] FX The authors thank Paul Blainey for useful discussions and Reinoud Mollema for assistance with the graphic design of the figures. A.M.v.O. and A.H. would like to acknowledge funding from the Netherlands Organization for Scientific Research (NWO; Vici 680-47-607) and the European Research Council (ERC Starting Grant 281098). Some of the research reported in this publication was supported by the National Institute of Allergy and Infectious Diseases of the National Institutes of Health under Awards Numbered R01AI41599 and R21AI113565, to W.F.M. The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health. NR 27 TC 4 Z9 4 U1 3 U2 9 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2041-6520 EI 2041-6539 J9 CHEM SCI JI Chem. Sci. PY 2016 VL 7 IS 2 BP 916 EP 920 DI 10.1039/c5sc03063c PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA DB9KR UT WOS:000368835300009 PM 26913169 ER PT J AU Sarma, D Malliakas, CD Subrahmanyam, KS Islama, SM Kanatzidis, MG AF Sarma, Debajit Malliakas, Christos D. Subrahmanyam, K. S. Islama, Saiful M. Kanatzidis, Mercouri G. TI K2xSn4-xS8-x (x=0.65-1): a new metal sulfide for rapid and selective removal of Cs+, Sr2+ and UO22+ ions SO CHEMICAL SCIENCE LA English DT Article ID FUKUSHIMA NUCLEAR ACCIDENT; ACIDIC RADIOACTIVE-WASTE; LAYERED TIN(IV) SULFIDE; EXTRACTION UNEX PROCESS; CESIUM; STRONTIUM; EXCHANGERS; SOLVENT; URANIUM; SEQUESTRATION AB The fission of uranium produces radionuclides, Cs-137 and Sr-90, which are major constituents of spent nuclear fuel. The half-life of Cs-137 and Sr-90 is nearly 30 years and thus that makes them harmful to human life and the environment. The selective removal of these radionuclides in the presence of high salt concentrations from industrial nuclear waste is necessary for safe storage. Here we report the synthesis and crystal structure of K2xSn4-xS8-x (x = 0.65-1, KTS-3) a material which exhibits excellent Cs+, Sr2+ and UO22+ ion exchange properties in varying conditions. The compound adopts a layered structure which consists of exchangeable potassium ions sandwiched between infinite layers of octahedral and tetrahedral tin centers. K2xSn4-xS8-x (x = 0.65-1, KTS-3) crystallizes in the monoclinic space group P2(1)/c with cell parameters a = 13.092(3) angstrom, b = 16.882(2) angstrom, c = 7.375(1) angstrom and beta = 98.10(1)degrees. Refinement of the single crystal diffraction data revealed the presence of Sn vacancies in the tetrahedra that are long range ordered. The interlayer potassium ions of KTS-3 can be exchanged for Cs+, Sr2+ and UO22+. KTS-3 exhibits rapid and efficient ion exchange behavior in a broad pH range. The distribution coefficients (K-d) for KTS-3 are high for Cs+ (5.5 x 10(4)), Sr2+ (3.9 x 10(5)) and UO22+ (2.7 x 10(4)) at neutral pH (7.4, 6.9, 5.7 ppm Cs+, Sr2+ and UO22+, respectively; V/m similar to 1000 mL g(-1)). KTS-3 exhibits impressive Cs+, Sr2+ and UO22+ ion exchange properties in high salt concentration and over a broad pH range, which coupled with the low cost, environmentally friendly nature and facile synthesis underscores its potential in treating nuclear waste. C1 [Sarma, Debajit; Malliakas, Christos D.; Subrahmanyam, K. S.; Islama, Saiful M.; Kanatzidis, Mercouri G.] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Kanatzidis, Mercouri G.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Kanatzidis, MG (reprint author), Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA.; Kanatzidis, MG (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. EM m-kanatzidis@northwestern.edu FU National Science Foundation [DMR-1410169]; NEUP grant from the Department of Energy, Office of Nuclear Energy; NSF-NSEC; NSF-MRSEC; Keck Foundation; State of Illinois; Northwestern University; U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX The materials synthesis and crystallographic characterization in this work was supported by National Science Foundation grant DMR-1410169. The ion exchange aspects of this research were supported by a NEUP grant from the Department of Energy, Office of Nuclear Energy. The work made use of the facilities available at the Northwestern University Integrated Molecular Structure Education and Research Center. A description of the facility and full funding disclosure can be found at http://www.imserc.facilities.northwestern.edu/. Electron microscopy imaging (SEM) and XPS were performed at the EPIC facility of the NUANCE Center at Northwestern University. The NUANCE Center is supported by NSF-NSEC, NSF-MRSEC, the Keck Foundation, the State of Illinois, and Northwestern University. C. D. M. was supported by the U.S. Department of Energy, Office of Basic Energy Sciences under contract no. DE-AC02-06CH11357. NR 53 TC 20 Z9 20 U1 23 U2 45 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2041-6520 EI 2041-6539 J9 CHEM SCI JI Chem. Sci. PY 2016 VL 7 IS 2 BP 1121 EP 1132 DI 10.1039/c5sc03040d PG 12 WC Chemistry, Multidisciplinary SC Chemistry GA DB9KR UT WOS:000368835300037 ER PT J AU Hrovat, DA Hou, GL Chen, B Wang, XB Borden, WT AF Hrovat, David A. Hou, Gao-Lei Chen, Bo Wang, Xue-Bin Borden, Weston Thatcher TI Negative ion photoelectron spectroscopy confirms the prediction that D-3h carbon trioxide (CO3) has a singlet ground state SO CHEMICAL SCIENCE LA English DT Article ID ELECTRONIC-STRUCTURE; SYMMETRY-BREAKING; PHOTOCHEMICAL-REACTIONS; POLYATOMIC-MOLECULES; PERTURBATION-THEORY; INFRARED SPECTRUM; LOWEST SINGLET; TRIPLET; PHOTODISSOCIATION; TRIMETHYLENEMETHANE AB The CO3 radical anion (CO3 center dot-) has been formed by electrospraying carbonate dianion (CO3 center dot-) into the gas phase. The negative ion photoelectron (NIPE) spectrum of CO3 center dot- shows that, unlike the isoelectronic trimethylenemethane [C(CH2)(3)], D-3h carbon trioxide (CO3) has a singlet ground state. From the NIPE spectrum, the electron affinity of D-3h singlet CO3 was, for the first time, directly determined to be EA = 4.06 +/- 0.03 eV, and the energy difference between the D-3h singlet and the lowest triplet was measured as Delta E-ST = -17.8 +/- 0.9 kcal mol(-1). B3LYP, CCSD(T), and CASPT2 calculations all find that the two lowest triplet states of CO3 are very close in energy, a prediction that is confirmed by the relative intensities of the bands in the NIPE spectrum of CO3 center dot-. The 560 cm(-1) vibrational progression, seen in the low energy region of the triplet band, enables the identification of the lowest, Jahn-Teller-distorted, triplet state as (3)A(1), in which both unpaired electrons reside in sigma MOs, rather than (3)A(2), in which one unpaired electron occupies the b(2) sigma MO, and the other occupies the b(1) pi MO. C1 [Hrovat, David A.; Chen, Bo; Borden, Weston Thatcher] Univ N Texas, Dept Chem, 1155 Union Circle,305070, Denton, TX 76203 USA. [Hrovat, David A.; Chen, Bo; Borden, Weston Thatcher] Univ N Texas, Ctr Adv Sci Comp & Modeling, 1155 Union Circle,305070, Denton, TX 76203 USA. [Hou, Gao-Lei; Wang, Xue-Bin] Pacific NW Natl Lab, Phys Sci Div, POB 999,MS K8-88, Richland, WA 99352 USA. RP Borden, WT (reprint author), Univ N Texas, Dept Chem, 1155 Union Circle,305070, Denton, TX 76203 USA.; Borden, WT (reprint author), Univ N Texas, Ctr Adv Sci Comp & Modeling, 1155 Union Circle,305070, Denton, TX 76203 USA.; Wang, XB (reprint author), Pacific NW Natl Lab, Phys Sci Div, POB 999,MS K8-88, Richland, WA 99352 USA. EM xuebin.wang@pnnl.gov; borden@unt.edu FU Robert A. Welch Foundation [B0027]; U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences; DOE's Office of Biological and Environmental Research FX The calculations at UNT were supported by Grant B0027 from the Robert A. Welch Foundation. The NIPES research at PNNL was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences and was performed at the EMSL, a national scientific user facility sponsored by DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, which is a multiprogram national laboratory operated for DOE by Battelle. NR 74 TC 1 Z9 1 U1 8 U2 18 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2041-6520 EI 2041-6539 J9 CHEM SCI JI Chem. Sci. PY 2016 VL 7 IS 2 BP 1142 EP 1150 DI 10.1039/c5sc03542b PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA DB9KR UT WOS:000368835300039 ER PT J AU Arias, DH Ryerson, JL Cook, JD Damrauer, NH Johnson, JC AF Arias, Dylan H. Ryerson, Joseph L. Cook, Jasper D. Damrauer, Niels H. Johnson, Justin C. TI Polymorphism influences singlet fission rates in tetracene thin films SO CHEMICAL SCIENCE LA English DT Article ID EXCITON-FISSION; CRYSTALLINE TETRACENE; SOLAR-CELL; EFFICIENCY; PENTACENE; DYNAMICS; DERIVATIVES; MORPHOLOGY; PHOTOVOLTAICS; CONVERSION AB We report the effect of crystal structure and crystallite grain size on singlet fission (SF) in polycrystalline tetracene, one of the most widely studied SF and organic semiconductor materials. SF has been comprehensively studied in one polymoprh (Tc I), but not in the other, less stable polymorph (Tc II). Using carefully controlled thermal evaporation deposition conditions and high sensitivity ultrafast transient absorption spectroscopy, we found that for large crystallite size samples, SF in nearly pure Tc II films is significantly faster than SF in Tc I films. We also discovered that crystallite size has a minimal impact on the SF rate in Tc II films, but a significant influence in Tc I films. Large crystallites exhibit SF times of 125 ps and 22 ps in Tc I and Tc II, respectively, whereas small crystallites have SF times of 31 ps and 33 ps. Our results demonstrate first, that attention must be paid to polymorphism in obtaining a self-consistent rate picture for SF in tetracene and second, that control of polymorphism can play a significant role towards achieving a mechanistic understanding of SF in polycrystalline systems. In this latter context we show that conventional theory based on non-covalent tetracene couplings is insufficient, thus highlighting the need for models that capture the delocalized and highly mobile nature of excited states in elucidating the full photophysical picture. C1 [Arias, Dylan H.; Ryerson, Joseph L.; Johnson, Justin C.] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Arias, Dylan H.; Ryerson, Joseph L.; Cook, Jasper D.; Damrauer, Niels H.] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA. RP Johnson, JC (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.; Damrauer, NH (reprint author), Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA. EM Niels.Damrauer@colorado.edu; Justin.Johnson@nrel.gov FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Biosciences, and Geosciences; NREL [DE-AC36-08GO28308]; [DE-FG02-07ER15890] FX The authors thank B. Schatschneider for the calculated. cif. le for the Tc II polymorph. This material is based on work supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Biosciences, and Geosciences. D. H. A., J. L. R. and J. C. J. acknowledge Contract No. DE-AC36-08GO28308 with NREL and D. H. A., J. D. C., and N. H. D. acknowledge Contract No. DE-FG02-07ER15890. NR 56 TC 12 Z9 12 U1 11 U2 48 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2041-6520 EI 2041-6539 J9 CHEM SCI JI Chem. Sci. PY 2016 VL 7 IS 2 BP 1185 EP 1191 DI 10.1039/c5sc03535j PG 7 WC Chemistry, Multidisciplinary SC Chemistry GA DB9KR UT WOS:000368835300043 ER PT J AU Kambhampati, A Payne, DC Costantini, V Lopman, BA AF Kambhampati, Anita Payne, Daniel C. Costantini, Veronica Lopman, Benjamin A. TI Host Genetic Susceptibility to Enteric Viruses: A Systematic Review and Metaanalysis SO CLINICAL INFECTIOUS DISEASES LA English DT Review DE norovirus; rotavirus; FUT2; histo-blood group antigen ID BLOOD GROUP ANTIGENS; UNITED-STATES; NOROVIRUS; ROTAVIRUS; GASTROENTERITIS; SECRETOR; CHILDREN; VACCINE; LEWIS; VP8(STAR) AB Background. Norovirus and rotavirus are prominent enteric viruses responsible for severe acute gastroenteritis disease burden around the world. Both viruses recognize and bind to histo-blood group antigens, which are expressed by the fucosyltransferase 2 (FUT2) gene. Individuals with a functional FUT2 gene are termed "secretors." FUT2 polymorphisms may influence viral binding patterns and, therefore, may influence host susceptibility to infection by these viruses. Methods. We performed a systematic review of the published literature on this topic. Data were abstracted and compiled for descriptive analyses and metaanalyses. We estimated pooled odds ratios (ORs) for infection using random-effects models. Results. We found that secretors were 9.9 times (95% confidence interval [ CI], 3.9-24.8) as likely to be infected with genogroup II. 4 noroviruses and 2.2 times as likely to be infected with genogroup II non-4 noroviruses (95% CI, 1.2-4.2) compared with nonsecretors. Secretors were also 26.6 times more susceptible to infections from P[8]-type rotaviruses compared with nonsecretors (95% CI, 8.3-85.0). Conclusions. Our analyses indicate that host genetic susceptibility to norovirus and rotavirus infection may be strain specific. As strain distribution and the proportion of genetic phenotypes vary in different countries, future studies should focus on differences in susceptibility among various ethnicities. Knowledge of innate susceptibility to rotavirus and norovirus can lead to improved understanding of both vaccine performance and individual risk of disease. C1 [Kambhampati, Anita; Payne, Daniel C.; Costantini, Veronica; Lopman, Benjamin A.] US Ctr Dis Control & Prevent, Natl Ctr Immunizat & Resp Dis, Div Viral Dis, Atlanta, GA 30329 USA. [Kambhampati, Anita] Oak Ridge Inst Sci & Educ, Oak Ridge, TN USA. RP Kambhampati, A (reprint author), Ctr Dis Control & Prevent, 1600 Clifton Rd,NE,MS-A34, Atlanta, GA 30333 USA. EM wyc4@cdc.gov FU Intramural CDC HHS [CC999999] NR 31 TC 12 Z9 12 U1 8 U2 12 PU OXFORD UNIV PRESS INC PI CARY PA JOURNALS DEPT, 2001 EVANS RD, CARY, NC 27513 USA SN 1058-4838 EI 1537-6591 J9 CLIN INFECT DIS JI Clin. Infect. Dis. PD JAN 1 PY 2016 VL 62 IS 1 BP 11 EP 18 DI 10.1093/cid/civ873 PG 8 WC Immunology; Infectious Diseases; Microbiology SC Immunology; Infectious Diseases; Microbiology GA DB6JO UT WOS:000368621400002 PM 26508510 ER PT J AU Barker, AT Rees, T Stoll, M AF Barker, Andrew T. Rees, Tyrone Stoll, Martin TI A Fast Solver for an H-1 Regularized PDE-Constrained Optimization Problem SO COMMUNICATIONS IN COMPUTATIONAL PHYSICS LA English DT Article DE Preconditioning; Krylov methods; PDE-constrained optimization; optimal control of PDEs ID NONSYMMETRIC LINEAR-SYSTEMS; SADDLE-POINT PROBLEMS; PRIMAL-DUAL STRATEGY; INDEFINITE SYSTEMS; STATE CONSTRAINTS; ELLIPTIC PROBLEMS; NEWTON METHODS; PRECONDITIONERS; APPROXIMATION; ALGORITHM AB In this paper we consider PDE-constrained optimization problems which incorporate an H-1 regularization control term. We focus on a time-dependent PDE, and consider both distributed and boundary control. The problems we consider include bound constraints on the state, and we use a Moreau-Yosida penalty function to handle this. We propose Krylov solvers and Schur complement preconditioning strategies for the different problems and illustrate their performance with numerical examples. C1 [Barker, Andrew T.] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Mail Stop L-561, Livermore, CA 94551 USA. [Rees, Tyrone] Rutherford Appleton Lab, Numer Anal Grp, Dept Comp Sci, Didcot OX11 0QX, Oxon, England. [Stoll, Martin] Max Planck Inst Dynami Complex Tech Syst, Computat Methods Syst & Control Theory, Sandtorstr 1, D-39106 Magdeburg, Germany. RP Rees, T (reprint author), Rutherford Appleton Lab, Numer Anal Grp, Dept Comp Sci, Didcot OX11 0QX, Oxon, England. EM barker29@llnl.gov; tyrone.rees@stfc.ac.uk; stollm@mpi-magdeburg.mpg.de OI Rees, Tyrone/0000-0003-0476-2259 NR 77 TC 0 Z9 0 U1 1 U2 7 PU GLOBAL SCIENCE PRESS PI WANCHAI PA ROOM 3208, CENTRAL PLAZA, 18 HARBOUR RD, WANCHAI, HONG KONG 00000, PEOPLES R CHINA SN 1815-2406 EI 1991-7120 J9 COMMUN COMPUT PHYS JI Commun. Comput. Phys. PD JAN PY 2016 VL 19 IS 1 BP 143 EP 167 DI 10.4208/cicp.190914.080415a PG 25 WC Physics, Mathematical SC Physics GA DC2ZQ UT WOS:000369088500006 ER PT J AU Brandes, E McNunn, GS Schulte, LA Bonner, IJ Muth, DJ Babcock, BA Sharma, B Heaton, EA AF Brandes, E. McNunn, G. S. Schulte, L. A. Bonner, I. J. Muth, D. J. Babcock, B. A. Sharma, B. Heaton, E. A. TI Subfield profitability analysis reveals an economic case for cropland diversification SO ENVIRONMENTAL RESEARCH LETTERS LA English DT Article DE ecosystem services; spatial analysis; GIS; precision conservation; agricultural diversification; landscape; maize ID AGRICULTURAL LANDSCAPES; ENVIRONMENTAL-QUALITY; ECOSYSTEM SERVICES; MISSISSIPPI RIVER; RACCOON RIVER; CONSERVATION; IOWA; WATER; FIELD; VARIABILITY AB Public agencies and private enterprises increasingly desire to achieve ecosystem service outcomes in agricultural systems, but are limited by perceived conflicts between economic and ecosystem service goals and a lack of tools enabling effective operational management. Here we use Iowa-an agriculturally homogeneous state representative of the Maize Belt-to demonstrate an economic rationale for cropland diversification at the subfield scale. We used a novel computational framework that integrates disparate but publicly available data to map similar to 3.3 million unique potential management polygons (9.3 Mha) and reveal subfield opportunities to increase overall field profitability. We analyzed subfield profitability for maize/soybean fields during 2010-2013-four of the most profitable years in recent history-and projected results for 2015. While cropland operating at a loss of US$ 250 ha(-1) or more was negligible between 2010 and 2013 at 18 000-190 000 ha (<2% of row-crop land), the extent of highly unprofitable land increased to 2.5 Mha, or 27% of row-crop land, in the 2015 projection. Aggregation of these areas to the township level revealed 'hotspots' for potential management change in Western, Central, and Northeast Iowa. In these least profitable areas, incorporating conservation management that breaks even (e.g., planting low-input perennials), into low-yielding portions of fields could increase overall cropland profitability by 80%. This approach is applicable to the broader region and differs substantially from the status quo of 'top-down' land management for conservation by harnessing private interest to align profitability with the production of ecosystem services. C1 [Brandes, E.; McNunn, G. S.; Sharma, B.; Heaton, E. A.] Iowa State Univ, Dept Agron, Ames, IA 50011 USA. [McNunn, G. S.; Muth, D. J.] AgSolver Inc, 2701 Kent Ave,Suite 130, Ames, IA 50010 USA. [Schulte, L. A.] Iowa State Univ, Dept Nat Resource Ecol & Management, Ames, IA 50011 USA. [Bonner, I. J.] US DOE, Idaho Natl Lab, Dept Biofuels & Renewable Energy Technol, POB 1625, Idaho Falls, ID 83415 USA. [Babcock, B. A.] Iowa State Univ, Dept Econ, Ames, IA 50011 USA. [Bonner, I. J.] Monsanto Co, 21120 Hwy 30, Filer, ID 83328 USA. RP Heaton, EA (reprint author), Iowa State Univ, Dept Agron, Ames, IA 50011 USA. EM heaton@iastate.edu FU Iowa State University Department of Agronomy Anonymous Endowment; USDA National Institute of Food and Agriculture, Hatch project [221195] FX The authors thank Alejandro Plastina and John Sawyer for their helpful guidance on crop production specifics, John Lawrence for his expert opinion on the economic soundness of the work, and Kara Cafferty for her valuable input on the analysis. The authors also thank Joshua Koch and Doug McCorkle for their support on modelling the yield data set, Daryl Hertzman for creating the interactive online map, and Fernando Miguez for the generous provision of personnel resources. Dr Bhavna Sharma's specific contribution was limited to the subfield visualization maps (figure 2 and online). Therefore, she is not responsible for the full manuscript. This project was funded by the Iowa State University Department of Agronomy Anonymous Endowment and the USDA National Institute of Food and Agriculture, Hatch project 221195. NR 51 TC 4 Z9 4 U1 3 U2 12 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-9326 J9 ENVIRON RES LETT JI Environ. Res. Lett. PD JAN PY 2016 VL 11 IS 1 AR 014009 DI 10.1088/1748-9326/11/1/014009 PG 13 WC Environmental Sciences; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA DB8YT UT WOS:000368803800012 ER PT J AU Lee, A Elam, JW Darling, SB AF Lee, Anna Elam, Jeffrey W. Darling, Seth B. TI Membrane materials for water purification: design, development, and application SO ENVIRONMENTAL SCIENCE-WATER RESEARCH & TECHNOLOGY LA English DT Review ID ATOMIC-FORCE MICROSCOPY; GRAPHENE OXIDE MEMBRANES; HOLLOW-FIBER MEMBRANES; MOLECULAR-DYNAMICS SIMULATIONS; FILM COMPOSITE MEMBRANE; LOW-TEMPERATURE PLASMA; POLYETHERSULFONE NANOFILTRATION MEMBRANES; FOULING-RESISTANT MEMBRANES; ENHANCED RAMAN-SPECTROSCOPY; CARBON NANOTUBE MEMBRANES AB Water purification for human use, ecosystem management, agriculture, and industry is emerging as a leading global priority. Access to sufficient clean water ultimately requires improvements over the current state of water filtration technology. Membrane technologies for water purification have been actively pursued for decades, but with recent innovation of both analytical and fabrication tools, more advanced membrane technologies are surfacing. Here, we review the design, development, and application of new membrane materials, fabrication methods for controlling the filtration size regime, analytical tools for performance testing, and molecular modeling for transport and separation. Membrane chemical stability, fouling, and environmental impact as open questions are also presented. C1 [Lee, Anna; Darling, Seth B.] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 South Cass Ave, Lemont, IL 60439 USA. [Elam, Jeffrey W.] Argonne Natl Lab, Div Energy Syst, 9700 South Cass Ave, Lemont, IL 60439 USA. [Darling, Seth B.] Univ Chicago, Inst Mol Engn, 5801 South Ellis Ave, Chicago, IL 60637 USA. RP Lee, A (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 South Cass Ave, Lemont, IL 60439 USA. EM leea@anl.gov; darling@anl.gov NR 284 TC 22 Z9 22 U1 84 U2 227 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2053-1400 EI 2053-1419 J9 ENVIRON SCI-WAT RES JI Environ. Sci.-Wat. Res. Technol. PY 2016 VL 2 IS 1 BP 17 EP 42 DI 10.1039/c5ew00159e PG 26 WC Engineering, Environmental; Environmental Sciences; Water Resources SC Engineering; Environmental Sciences & Ecology; Water Resources GA DB9TM UT WOS:000368859800003 ER PT J AU Mekasha, S Forsberg, Z Dalhus, B Bacik, JP Choudhary, S Schmidt-Dannert, C Vaaje-Kolstad, G Eijsink, VGH AF Mekasha, Sophanit Forsberg, Zarah Dalhus, Bjorn Bacik, John-Paul Choudhary, Swati Schmidt-Dannert, Claudia Vaaje-Kolstad, Gustav Eijsink, Vincent G. H. TI Structural and functional characterization of a small chitin-active lytic polysaccharide monooxygenase domain of a multi-modular chitinase from Jonesia denitrificans SO FEBS LETTERS LA English DT Article DE AA10; chitin; chitinase; Jonesia denitrificans; lytic polysaccharide monooxygenase ID MACROMOLECULAR CRYSTALLOGRAPHY; BETA-CHITIN; CELLULOSE; PROTEIN; DEGRADATION; FUNGAL; ENZYME; STREPTOMYCES; RESOLUTION; ALIGNMENT AB Lytic polysaccharide monooxygenases (LPMOs) boost enzymatic depolymerization of recalcitrant polysaccharides, such as chitin and cellulose. We have studied a chitin-active LPMO domain (JdLPMO10A) that is considerably smaller (15.5 kDa) than all structurally characterized LPMOs so far and that is part of a modular protein containing a GH18 chitinase. The 1.55 angstrom resolution structure revealed deletions of interacting loops that protrude from the core -sandwich scaffold in larger LPMO10s. Despite these deletions, the enzyme is active on alpha- and beta-chitin, and the chitin-binding surface previously described for larger LPMOs is fully conserved. JdLPMO10A may represent a minimal scaffold needed to catalyse the powerful LPMO reaction. C1 [Mekasha, Sophanit; Forsberg, Zarah; Vaaje-Kolstad, Gustav; Eijsink, Vincent G. H.] Norwegian Univ Life Sci, Dept Chem Biotechnol & Food Sci, N-1432 As, Norway. [Dalhus, Bjorn] Univ Oslo, Inst Clin Med, Dept Med Biochem, N-0316 Oslo, Norway. [Dalhus, Bjorn] Oslo Univ Hosp, Rikshosp, Dept Microbiol, Clin Diagnost & Intervent, Oslo, Norway. [Bacik, John-Paul] Los Alamos Natl Lab, Biosci Div, Prot Crystallog Stn, Los Alamos, NM USA. [Choudhary, Swati; Schmidt-Dannert, Claudia] Univ Minnesota, Dept Biochem Mol Biol & Biophys, St Paul, MN 55108 USA. RP Eijsink, VGH (reprint author), Norwegian Univ Life Sci, Dept Chem Biotechnol & Food Sci, N-1432 As, Norway. EM vincent.eijsink@nmbu.no FU Research Council of Norway [214138, 221576]; Vista programme of Norwegian Academy of Science and Letters [6510]; South-Eastern Norway Regional Health Authority [2012085, 2015095]; [MX-1468] FX This work was supported by The Research Council of Norway through grants 214138 & 221576 and by the Vista programme of the Norwegian Academy of Science and Letters (grant 6510). We are grateful for synchrotron travel support from The Research Council of Norway (216625/F50) and support from the South-Eastern Norway Regional Health Authority (Grants No. 2012085 and 2015095; Regional Core Facility for Structural Biology to BD). We also thank the European Synchrotron Radiation Facility staff for help and beamtime at beamline ID29 (project MX-1468). NR 37 TC 2 Z9 2 U1 9 U2 32 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0014-5793 EI 1873-3468 J9 FEBS LETT JI FEBS Lett. PD JAN PY 2016 VL 590 IS 1 BP 34 EP 42 DI 10.1002/1873-3468.12025 PG 9 WC Biochemistry & Molecular Biology; Biophysics; Cell Biology SC Biochemistry & Molecular Biology; Biophysics; Cell Biology GA DB9AS UT WOS:000368808900004 PM 26763108 ER PT J AU Scott, SN Dodd, AB Larsen, ME Suo-Anttila, JM Erickson, KL AF Scott, Sarah N. Dodd, Amanda B. Larsen, Marvin E. Suo-Anttila, Jill M. Erickson, Ken L. TI Validation of Heat Transfer, Thermal Decomposition, and Container Pressurization of Polyurethane Foam Using Mean Value and Latin Hypercube Sampling Approaches SO FIRE TECHNOLOGY LA English DT Article DE Uncertainty quantification; Validation; Pyrolysis; Heat transfer; Polyurethane foam; Mean value method; Latin hypercube sampling ID SENSITIVITY; UNCERTAINTY AB Polymer foam encapsulants provide mechanical, electrical, and thermal isolation in engineered systems. It can be advantageous to surround objects of interest, such as electronics, with foams in a hermetically sealed container in order to protect them from hostile environments or from accidents such as fire. In fire environments, gas pressure from thermal decomposition of foams can cause mechanical failure of sealed systems. In this work, a detailed uncertainty quantification study of polymeric methylene diisocyanate (PMDI)-polyether-polyol based polyurethane foam is presented and compared to experimental results to assess the validity of a 3-D finite element model of the heat transfer and degradation processes. In this series of experiments, 320 kg/m(3) PMDI foam in a 0.2 L sealed steel container is heated to 1,073 K at a rate of 150 K/min. The experiment ends when the can breaches due to the buildup of pressure. The temperature at key location is monitored as well as the internal pressure of the can. Both experimental uncertainty and computational uncertainty are examined and compared. The mean value method (MV) and Latin hypercube sampling (LHS) approach are used to propagate the uncertainty through the model. The results of the both the MV method and the LHS approach show that while the model generally can predict the temperature at given locations in the system, it is less successful at predicting the pressure response. Also, these two approaches for propagating uncertainty agree with each other, the importance of each input parameter on the simulation results is also investigated, showing that for the temperature response the conductivity of the steel container and the effective conductivity of the foam, are the most important parameters. For the pressure response, the activation energy, effective conductivity, and specific heat are most important. The comparison to experiments and the identification of the drivers of uncertainty allow for targeted development of the computational model and for definition of the experiments necessary to improve accuracy. C1 [Scott, Sarah N.; Dodd, Amanda B.; Larsen, Marvin E.; Suo-Anttila, Jill M.; Erickson, Ken L.] Sandia Natl Labs, POB 969,MS 9042, Livermore, CA 94551 USA. RP Scott, SN (reprint author), Sandia Natl Labs, POB 969,MS 9042, Livermore, CA 94551 USA. EM snscott@sandia.gov FU United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors would like to thank Patty Hough, Tim Koehler, and Roy Hogan for reviewing this paper. Sandia is a multi-program 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. This is document SAND2014-16560J. NR 30 TC 1 Z9 1 U1 1 U2 4 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0015-2684 EI 1572-8099 J9 FIRE TECHNOL JI Fire Technol. PD JAN PY 2016 VL 52 IS 1 SI SI BP 121 EP 147 DI 10.1007/s10694-014-0448-8 PG 27 WC Engineering, Multidisciplinary; Materials Science, Multidisciplinary SC Engineering; Materials Science GA DB7RW UT WOS:000368714700007 ER PT J AU Hoffman, CM Ziegler, J Canfield, J Linn, RR Mell, W Sieg, CH Pimont, F AF Hoffman, C. M. Ziegler, J. Canfield, J. Linn, R. R. Mell, W. Sieg, C. H. Pimont, F. TI Evaluating Crown Fire Rate of Spread Predictions from Physics-Based Models SO FIRE TECHNOLOGY LA English DT Article DE Physics-based model; Fire behavior; HIGRAD/FIRETEC; Wildland Urban Interface Fire Dynamics Simulator; WFDS ID LARGE-EDDY SIMULATION; LODGEPOLE PINE FORESTS; WIND-FLOWS; JACK PINE; FUEL BEDS; BEHAVIOR; PROPAGATION; CANOPY; VALIDATION; ATMOSPHERE AB Modeling the behavior of crown fires is challenging due to the complex set of coupled processes that drive the characteristics of a spreading wildfire and the large range of spatial and temporal scales over which these processes occur. Detailed physics-based modeling approaches such as FIRETEC and the Wildland Urban Interface Fire Dynamics Simulator (WFDS) simulate fire behavior using computational fluid dynamics based methods to numerically solve the three-dimensional, time dependent, model equations that govern, to some approximation, the component physical processes and their interactions that drive fire behavior. Both of these models have had limited evaluation and have not been assessed for predicting crown fire behavior. In this paper, we utilized a published set of field-scale measured crown fire rate of spread (ROS) data to provide a coarse assessment of crown fire ROS predictions from previously published studies that have utilized WFDS or FIRETEC. Overall, 86% of all simulated ROS values using WFDS or FIRETEC fell within the 95% prediction interval of the empirical data, which was above the goal of 75% for dynamic ecological modeling. However, scarcity of available empirical data is a bottleneck for further assessment of model performance. C1 [Hoffman, C. M.; Ziegler, J.] Colorado State Univ, Ft Collins, CO 80523 USA. [Canfield, J.; Linn, R. R.] Los Alamos Natl Lab, Los Alamos, NM USA. [Mell, W.] USDA Forest Serv, Pacific Wildland Fire Sci Lab, Seattle, WA USA. [Sieg, C. H.] USDA Forest Serv, Rocky Mt Res Stn, Flagstaff, AZ USA. [Pimont, F.] INRA, Ecol Forets Mediterraneennes, UR629, Avignon, France. [Hoffman, C. M.] Dept Forest & Rangeland Stewardship, 1472 Campus Delivery, Ft Collins, CO 80523 USA. RP Hoffman, CM (reprint author), Dept Forest & Rangeland Stewardship, 1472 Campus Delivery, Ft Collins, CO 80523 USA. EM c.hoffman@colostate.edu OI Hoffman, Chad/0000-0001-8715-937X FU Joint Fire Science Program [13-1-04-53]; USDA Forest Service Pacific Northwest Research Station; General Joint Venture [PNW 12-JV-11261987-102] FX This research was supported in part by Joint Fire Science Program project 13-1-04-53, USDA Forest Service Pacific Northwest Research Station, General Joint Venture Agreement No. PNW 12-JV-11261987-102, USDA Forest Service Research (both Rocky Mountain Research Station and Washington office) National Fire Plan Dollars through Research Joint Venture Agreement 11-JV-11221633-207 with Colorado State University, and Interagency Agreements 09-IA-11221633-215 and 13-IA-11221633-103 with Los Alamos National Laboratory. NR 76 TC 5 Z9 6 U1 6 U2 20 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0015-2684 EI 1572-8099 J9 FIRE TECHNOL JI Fire Technol. PD JAN PY 2016 VL 52 IS 1 SI SI BP 221 EP 237 DI 10.1007/s10694-015-0500-3 PG 17 WC Engineering, Multidisciplinary; Materials Science, Multidisciplinary SC Engineering; Materials Science GA DB7RW UT WOS:000368714700011 ER PT J AU Papineau, D De Gregorio, B Fearn, S Kilcoyne, D McMahon, G Purohit, R Fogel, M AF Papineau, D. De Gregorio, B. Fearn, S. Kilcoyne, D. McMahon, G. Purohit, R. Fogel, M. TI Nanoscale petrographic and geochemical insights on the origin of the Palaeoproterozoic stromatolitic phosphorites from Aravalli Supergroup, India SO GEOBIOLOGY LA English DT Article ID NEW-AGE CONSTRAINTS; TRANSMISSION X-RAY; PROTEROZOIC CYANOBACTERIAL BLOOMS; AUSTRALIAN CONTINENTAL-MARGIN; NITROGEN ISOTOPE COMPOSITION; ELECTRON-IRRADIATION DAMAGE; EDIACARAN ANIMAL EMBRYOS; ION MASS-SPECTROMETRY; K-EDGE XANES; ORGANIC-MATTER AB Stromatolites composed of apatite occur in post-Lomagundi-Jatuli successions (late Palaeoproterozoic) and suggest the emergence of novel types of biomineralization at that time. The microscopic and nanoscopic petrology of organic matter in stromatolitic phosphorites might provide insights into the suite of diagenetic processes that formed these types of stromatolites. Correlated geochemical micro-analyses of the organic matter could also yield molecular, elemental and isotopic compositions and thus insights into the role of specific micro-organisms among these communities. Here, we report on the occurrence of nanoscopic disseminated organic matter in the Palaeoproterozoic stromatolitic phosphorite from the Aravalli Supergroup of north-west India. Organic petrography by micro-Raman and Transmission Electron Microscopy demonstrates syngeneity of the organic matter. Total organic carbon contents of these stromatolitic phosphorite columns are between 0.05 and 3.0 wt% and have a large range of C-13(org) values with an average of -18.5 parts per thousand (1 sigma=4.5 parts per thousand). N-15 values of decarbonated rock powders are between -1.2 and +2.7 parts per thousand. These isotopic compositions point to the important role of biological N-2-fixation and CO2-fixation by the pentose phosphate pathway consistent with a population of cyanobacteria. Microscopic spheroidal grains of apatite (MSGA) occur in association with calcite microspar in microbial mats from stromatolite columns and with chert in the core of diagenetic apatite rosettes. Organic matter extracted from the stromatolitic phosphorites contains a range of molecular functional group (e.g. carboxylic acid, alcohol, and aliphatic hydrocarbons) as well as nitrile and nitro groups as determined from C- and N-XANES spectra. The presence of organic nitrogen was independently confirmed by a CN- peak detected by ToF-SIMS. Nanoscale petrography and geochemistry allow for a refinement of the formation model for the accretion and phototrophic growth of stromatolites. The original microbial biomass is inferred to have been dominated by cyanobacteria, which might be an important contributor of organic matter in shallow-marine phosphorites. C1 [Papineau, D.] UCL, London Ctr Nanotechnol, London, England. [Papineau, D.] UCL, Dept Earth Sci, London, England. [De Gregorio, B.] Naval Res Lab, Mat Sci & Technol Div, Washington, DC 20375 USA. [Fearn, S.] Univ London Imperial Coll Sci Technol & Med, Dept Mat Sci, London, England. [Kilcoyne, D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [McMahon, G.] Univ Manchester, Sch Mat, Manchester, Lancs, England. [Purohit, R.] Govt Coll Sirohi, Dept Geol, Sirohi, Rajasthan, India. [Fogel, M.] Univ Calif Merced, Merced, CA USA. RP Papineau, D (reprint author), UCL, London Ctr Nanotechnol, London, England.; Papineau, D (reprint author), UCL, Dept Earth Sci, London, England. EM d.papineau@ucl.ac.uk RI De Gregorio, Bradley/B-8465-2008; Kilcoyne, David/I-1465-2013 OI De Gregorio, Bradley/0000-0001-9096-3545; FU University College London; Carnegie Institution of Washington; Carnegie of Canada; WM Keck Foundation; NASA Astrobiology Institute [NNA04CC09A]; NASA Early Career Fellowship [NNX12AG14G]; NASA Exobiology and Evolutionary Biology Program [NX08AO16G]; Boston College; Office of Science, Office of Basic Energy Sciences of the US Department of Energy [DE-AC02-05CH11231] FX We acknowledge financial support for this work from the University College London, Carnegie Institution of Washington, Carnegie of Canada, WM Keck Foundation, NASA Astrobiology Institute (grant #NNA04CC09A), NASA Early Career Fellowship (grant #NNX12AG14G), NASA Exobiology and Evolutionary Biology Program (grant #NNX08AO16G), and Boston College. We gratefully acknowledge the constructive review of three reviewers. STXM data was acquired at the Advanced Light Source, which is supported by the Director, Office of Science, Office of Basic Energy Sciences of the US Department of Energy (under contract #DE-AC02-05CH11231). NR 126 TC 3 Z9 3 U1 9 U2 19 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1472-4677 EI 1472-4669 J9 GEOBIOLOGY JI Geobiology PD JAN PY 2016 VL 14 IS 1 BP 3 EP 32 DI 10.1111/gbi.12164 PG 30 WC Biology; Environmental Sciences; Geosciences, Multidisciplinary SC Life Sciences & Biomedicine - Other Topics; Environmental Sciences & Ecology; Geology GA DC2ZW UT WOS:000369089500001 PM 26490161 ER PT J AU Paret, PP DeVoto, DJ Narumanchi, S AF Paret, Paul P. DeVoto, Douglas J. Narumanchi, Sreekant TI Reliability of Emerging Bonded Interface Materials for Large-Area Attachments SO IEEE TRANSACTIONS ON COMPONENTS PACKAGING AND MANUFACTURING TECHNOLOGY LA English DT Article DE Bonded interface; cycles-to-failure; finite-element method (FEM) modeling; lead solder; predictive lifetime; sintered silver; thermoplastic ID FATIGUE LIFE PREDICTION; SOLDER JOINTS; CHIP SCALE; PACKAGES; MODELS; TEMPERATURE; SIMULATION; SNAGCU; CREEP AB Conventional thermal interface materials (TIMs), such as greases, gels, and phase change materials, pose bottlenecks to heat removal and have long caused reliability issues in automotive power electronics packages. Bonded interface materials (BIMs) with superior thermal performance have the potential to be a replacement to the conventional TIMs. However, due to coefficient of thermal expansion mismatches between different components in a package and resultant thermomechanical stresses, fractures or delamination could occur, causing serious reliability concerns. These defects manifest themselves in increased thermal resistance in the package. In this paper, the results of reliability evaluation of emerging BIMs for large-area attachments in power electronics packaging are reported. Thermoplastic (polyamide) adhesive with embedded near-vertical-aligned carbon fibers, sintered silver, and conventional lead solder (Sn63Pb37) materials were bonded between 50.8 mm x 50.8 mm cross-sectional footprint silicon nitride substrates and copper base plate samples, and were subjected to accelerated thermal cycling until failure or 2500 cycles. Damage in the BIMs was monitored every 100 cycles by scanning acoustic microscopy. Thermoplastic with embedded carbon fibers performed the best with no defects, whereas sintered silver and lead solder failed at 2300 and 1400 thermal cycles, respectively. Besides thermal cycling, additional lead solder samples were subjected to thermal shock and thermal cycling with extended dwell periods. A finite element method (FEM)-based model was developed to simulate the behavior of lead solder under thermomechanical loading. Strain energy density per cycle results were calculated from the FEM simulations. A predictive lifetime model was formulated for lead solder by correlating strain energy density results extracted from modeling with cycles-to-failure obtained from experimental accelerated tests. A power-law-based approach was used to formulate the predictive lifetime model. C1 [Paret, Paul P.; DeVoto, Douglas J.; Narumanchi, Sreekant] Natl Renewable Energy Lab, Transportat & Hydrogen Syst Ctr, Golden, CO 80401 USA. RP Paret, PP (reprint author), Natl Renewable Energy Lab, Transportat & Hydrogen Syst Ctr, Golden, CO 80401 USA. EM paul.paret@nrel.gov; douglas.devoto@nrel.gov; sreekant.narumanchi@nrel.gov FU Vehicle Technologies Office, U.S. Department of Energy Office of Energy Efficiency and Renewable Energy (EERE); U.S. Department of Energy [DE-AC36-08GO28308]; NREL FX The authors acknowledge financial support for the work provided by Susan Rogers and Steven Boyd, Technology Development Managers for the Electric Drive Technologies Program, Vehicle Technologies Office, U.S. Department of Energy Office of Energy Efficiency and Renewable Energy (EERE). National Renewable Energy Laboratory (NREL) is a national laboratory of the U.S. Department of Energy, Office of EERE, operated by the Alliance for Sustainable Energy, Limited Liability Company. This work was supported by the U.S. Department of Energy under Contract No. DE-AC36-08GO28308 with NREL. Recommended for publication by Associate Editor C. Basaran upon evaluation of reviewers' comments. NR 31 TC 0 Z9 0 U1 11 U2 16 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3950 EI 2156-3985 J9 IEEE T COMP PACK MAN JI IEEE Trans. Compon. Pack. Manuf. Technol. PD JAN PY 2016 VL 6 IS 1 BP 40 EP 49 DI 10.1109/TCPMT.2015.2499767 PG 10 WC Engineering, Manufacturing; Engineering, Electrical & Electronic; Materials Science, Multidisciplinary SC Engineering; Materials Science GA DC0ZM UT WOS:000368946600005 ER PT J AU Li, ZW Chen, SAG Hopkinson, D Luebke, D AF Li, Zhiwei Chen, Shiaoguo Hopkinson, David Luebke, David TI Verification of a solvent optimization approach for postcombustion CO2 capture using commercial alkanolamines SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Article DE CO2 capture; Solvent optimization; Approach verification; Alkanolamine; Postcombustion flue gas; Conventional absorption/desorption process ID AQUEOUS MONOETHANOLAMINE; CONFIGURATIONS; PERFORMANCE; PLANTS AB This paper verified a phase equilibrium approach for optimization of conceptual solvents by using process simulations of commercial solvents N-methyl-diethanolamine (MDEA) and 2-amino-2-methyl-1-propanol (AMP) aqueous solution, for a conventional absorption/desorption based postcombustion CO2 capture process. The simulated total heat/total equivalent work for the investigated tertiary/hindered amines has the same trends as those bated on the phase equilibrium approach for conceptual solvents with the same heat of reactions. Moreover, the simulated CO2 working capacities for the commercial solvents agree well with those obtained with the phase equilibrium approach for the corresponding conceptual solvents, verifying the phase equilibrium approach. Results of parametric tests using the AMP aqueous solution illustrate that there is an optimal lean loading for the lean solution and an optimal temperature for the stripper inlet solvent to achieve the least total equivalent work/total heat. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Li, Zhiwei; Chen, Shiaoguo] Carbon Capture Sci LLC, 4000 Brownsville Rd,POB 188, South Pk, PA 15129 USA. [Hopkinson, David; Luebke, David] Natl Energy Technol Lab, 626 Cochrans Mill Rd,POB 10940, Pittsburgh, PA 15236 USA. [Luebke, David] Liquid Ion Solut, 1817 Parkview Blvd, Pittsburgh, PA 15217 USA. RP Li, ZW (reprint author), Carbon Capture Sci LLC, 4000 Brownsville Rd,POB 188, South Pk, PA 15129 USA. EM zhiweili@carboncapturescientific.com FU National Energy Technology Laboratory's Regional University Alliance (NETL-RUA), a collaborative initiative of the NETL [DE-FE0004000] FX As part of the National Energy Technology Laboratory's Regional University Alliance (NETL-RUA), a collaborative initiative of the NETL, this technical effort was performed under the RES contract DE-FE0004000. NR 15 TC 1 Z9 1 U1 1 U2 10 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1750-5836 EI 1878-0148 J9 INT J GREENH GAS CON JI Int. J. Greenh. Gas Control PD JAN PY 2016 VL 44 BP 59 EP 65 DI 10.1016/j.ijggc.2015.11.002 PG 7 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA DB8FV UT WOS:000368753500006 ER PT J AU Ilgen, AG Cygan, RT AF Ilgen, A. G. Cygan, R. T. TI Mineral dissolution and precipitation during CO2 injection at the Frio-I Brine Pilot: Geochemical modeling and uncertainty analysis SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Article DE CO2 geologic storage; Saline aquifers; Mineral trapping; Dissolution; Pyrite; Calcite ID PYRITE DISSOLUTION; ACIDIC MEDIA; SOLUBILITY; WATER; FELDSPAR; STORAGE; CARBON; RATES AB During the Frio-I Brine Pilot CO2 injection experiment in 2004, distinct geochemical changes in response to the injection of 1600 tons of CO2 were recorded in brine samples collected from the monitoring well. Previous geochemical modeling studies have considered dissolution of calcite and iron oxyhydroxides, or release of adsorbed iron, as the most likely sources of the increased ion concentrations. In this modeling study we explore possible alternative sources of the increasing calcium and iron, based on the data from the detailed petrographic characterization of the Upper Frio Formation "C". Particularly, we evaluate whether dissolution of pyrite and oligoclase (anorthite component) can account for the observed geochemical changes. Due to kinetic limitations, dissolution of pyrite and anorthite cannot account for the increased iron and calcium concentrations on the time scale of the field test (10 days). However, dissolution of these minerals is contributing to carbonate and clay mineral precipitation on the longer time scales (1000 years). We estimated that during the field test dissolution of calcite and iron oxide resulted in similar to 0.02 wt.% loss of the reservoir rock mass. The reactive transport models were constructed for 25 and 59 degrees C temperature and using Pitzer and B-dot activity correction methods. These models predict carbonate minerals, dolomite and ankerite, as well as clay minerals kaolinite, nontronite and montmorillonite, will precipitate in the Frio Formation "C" sandstone as the system progresses toward chemical equilibrium during a 1000-year period. Cumulative uncertainties associated with using different thermodynamic databases, activity correction models (Pitzer vs. B-dot), and extrapolating to reservoir temperature, are manifested in the difference in the predicted mineral phases. However, these models are consistent with regards to the total volume of mineral precipitation and porosity values which are predicted to within 0.002%. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Ilgen, A. G.; Cygan, R. T.] Sandia Natl Labs, Dept Geochem, POB 5800 MS-0754, Albuquerque, NM 87185 USA. RP Ilgen, AG (reprint author), Sandia Natl Labs, Dept Geochem, POB 5800 MS-0754, Albuquerque, NM 87185 USA. EM agilgen@sandia.gov FU Center for Frontiers in Subsurface Energy Security, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0001114]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors acknowledge Susan Hovorka and Yousif Kharaka for the geochemical data from the Frio-I brine experiment, Carlos Jove-Colon for consultations with regards to the thermodynamic database, Katherine Klise for converting the Pitzer database into GWB format, and Mona Aragon for editing graphical abstract. This work was supported as part of the Center for Frontiers in Subsurface Energy Security, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-SC0001114. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 50 TC 2 Z9 2 U1 3 U2 12 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1750-5836 EI 1878-0148 J9 INT J GREENH GAS CON JI Int. J. Greenh. Gas Control PD JAN PY 2016 VL 44 BP 166 EP 174 DI 10.1016/j.ijggc.2015.11.022 PG 9 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA DB8FV UT WOS:000368753500016 ER PT J AU Li, MX Ricard, LP Underschultz, J Freifeld, BM AF Li, Melody X. Ricard, Ludovic P. Underschultz, James Freifeld, Barry M. TI Reducing operational costs of CO2 sequestration through geothermal energy integration SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Article DE Australia; Carbon storage; CCS flagship; Geothermal direct use; Energy integration; Electricity; Pressure management ID CARBON-DIOXIDE SEQUESTRATION; RESERVOIR CONDITIONS; WESTERN-AUSTRALIA; WORKING FLUID; PERTH BASIN; PROJECT; SYSTEMS; STORAGE; HEAT; EXPLOITATION AB Commercial scale Geological Carbon Storage (GCS) projects have high capital costs and energy penalties that could be partially offset by including the production of geothermal energy. An important requirement is to match the geothermal resources available at GCS sites with local market opportunities. This paper examines the key parameters that determine viable economics for various hybrid GCS-Geothermal energy applications with a focus on Australian GCS flagship sites as case study examples linked with the initial observations from a pilot trial at the SECARB Cranfield CO2 demonstration project in Cranfield, Mississippi, USA. At first approximation, offshore GCS-Geothermal coupling seems unlikely due to well costs and the additional engineering requirements. The Perth Basin provides the best opportunity for GCS-Geothermal direct use for desalination. Whilst none of the case study examples would be ideally suited for GCS-Geothermal, insights gained are used to speculate on what conditions would be required for an economically viable opportunity. A strong enabling economic driver is when a GCS project already includes pressure relief water production as part of its base case. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Li, Melody X.] ANLEC R&D, Canberra, ACT 2600, Australia. [Ricard, Ludovic P.] CSIRO Energy, 26 Dick Perry Ave, Kensington, WA 6151, Australia. [Underschultz, James] Univ Queensland, Brisbane, Qld 4072, Australia. [Freifeld, Barry M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Li, MX (reprint author), ANLEC R&D, Canberra, ACT 2600, Australia. EM melody.xiuhuili@anlecrd.com.au RI Freifeld, Barry/F-3173-2010; Underschultz, Jim/N-1496-2013 OI Underschultz, Jim/0000-0003-2151-1478 FU Australian National Low Emissions Coal Research and Development (ANLEC RD); Australian Coal Association Low Emissions Technology Limited; Australian Government through the Clean Energy Initiative; Assistant Secretary for Energy Efficiency and Renewable Energy, Geothermal Technologies Programme of the U.S. Department of Energy [DE-AC0205CH11231] FX The authors wish to acknowledge financial assistance provided through Australian National Low Emissions Coal Research and Development (ANLEC R&D). ANLEC R&D is supported by Australian Coal Association Low Emissions Technology Limited and the Australian Government through the Clean Energy Initiative.; Funding for Lawrence Berkeley National Lab and the SECARB Cranfield research has been provided by the Assistant Secretary for Energy Efficiency and Renewable Energy, Geothermal Technologies Programme of the U.S. Department of Energy under Contract No. DE-AC0205CH11231. NR 80 TC 0 Z9 0 U1 2 U2 5 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1750-5836 EI 1878-0148 J9 INT J GREENH GAS CON JI Int. J. Greenh. Gas Control PD JAN PY 2016 VL 44 BP 238 EP 248 DI 10.1016/j.ijggc.2015.11.012 PG 11 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA DB8FV UT WOS:000368753500022 ER PT J AU Huerta, NJ Hesse, MA Bryant, SL Strazisar, BR Lopano, C AF Huerta, Nicolas J. Hesse, Marc A. Bryant, Steven L. Strazisar, Brian R. Lopano, Christina TI Reactive transport of CO2-saturated water in a cement fracture: Application to wellbore leakage during geologic CO2 storage SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Article DE Cement; Wellbore integrity; Reactive transport; Leakage; Fracture ID CO2-RICH BRINE; IMPROVED MODEL; SEQUESTRATION CONDITIONS; CARBONATED BRINE; PRECIPITATION; DISSOLUTION; SOLUBILITY; INTERFACES; MECHANISMS; SEAWATER AB Time dependence of fluid flux up a leaky well has significant implications for the feasibility of geologic CO2 storage. We present laboratory experiments that study various boundary conditions, fluid fluxes, and residence times to understand the range of behavior in fractured cement cores. Carbonic acid progressively reacts with cement by dissolving phases which neutralize the acid and liberate calcium ions. This dissolution does not increase the aperture of the fracture, due to the formation of an amorphous silicate residue. Where aqueous calcium concentration and pH are sufficiently high calcium carbonates become insoluble and precipitate in the open fracture. When the driving force for fluid flux is a constant pressure differential precipitation leads to a progressive reduction in fluid flux and the development of self-limiting behavior. With sufficient residence time precipitation leads to sealing of the leaky well. Published by Elsevier Ltd. C1 [Huerta, Nicolas J.; Lopano, Christina] US DOE, Natl Energy Technol Lab, Washington, DC USA. [Hesse, Marc A.] Univ Texas Austin, Jackson Sch Geosci, Austin, TX 78712 USA. [Bryant, Steven L.] Univ Calgary, Dept Chem & Petr Engn, Calgary, AB T2N 1N4, Canada. [Strazisar, Brian R.] RJ Lee Grp Inc, Pittsburgh, PA USA. RP Huerta, NJ (reprint author), 1450 Queen Ave SW, Albany, OR 97321 USA. EM nicolas.huerta@netl.doe.gov RI Hesse, Marc/B-4914-2011 OI Hesse, Marc/0000-0002-2532-3274 FU National Risk Assessment Partnership of the U.S. DOE National Energy Technology Laboratory; Geological CO2 Storage Industrial Affiliates Program at the Center for Petroleum and Geosystems Engineering at the University of Texas at Austin FX The authors would like to thank Jim Fazio for performing some of the constant pressure differential experiments and Barbara Kutchko for discussions on cement chemistry. This work was supported by the National Risk Assessment Partnership of the U.S. DOE National Energy Technology Laboratory and from sponsors of the Geological CO2 Storage Industrial Affiliates Program at the Center for Petroleum and Geosystems Engineering at the University of Texas at Austin. NR 31 TC 6 Z9 6 U1 3 U2 12 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1750-5836 EI 1878-0148 J9 INT J GREENH GAS CON JI Int. J. Greenh. Gas Control PD JAN PY 2016 VL 44 BP 276 EP 289 DI 10.1016/j.ijggc.2015.02.006 PG 14 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA DB8FV UT WOS:000368753500025 ER PT J AU Bacon, DH Qafoku, NP Dai, ZX Keating, EH Brown, CF AF Bacon, Diana H. Qafoku, Nikolla P. Dai, Zhenxue Keating, Elizabeth H. Brown, Christopher F. TI Modeling the impact of carbon dioxide leakage into an unconfined, oxidizing carbonate aquifer SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Article DE Aquifer; CO2; Simulation; PHREEQc; STOMP; Trace metals ID REACTIVE TRANSPORT; CO2 SEQUESTRATION; HETEROGENEOUS AQUIFERS; GROUNDWATER RESOURCES; DISSOLUTION KINETICS; POTENTIAL IMPACTS; TRACE-METAL; INTRUSION; STORAGE; SITE AB Multiphase, reactive transport modeling was used to identify the mechanisms controlling trace metal release under elevated CO2 conditions from a well-characterized carbonate aquifer. Modeling was conducted for both batch and column experiments. The column experiments resulted in higher trace metal concentrations because the rock to water ratio was higher. A kinetic desorption model fits the overall trends in release for seven trace metals observed in batch and column experiments exposing Edwards Aquifer material to elevated concentrations of CO2. Observed and predicted trace metal concentrations are compared to groundwater concentrations from this aquifer to determine the potential for leaking CO2 to adversely impact drinking water quality. Finally, a three-dimensional multiphase flow and reactive transport simulation of CO2 leakage from an abandoned wellbore into a generalized model of the shallow, unconfined portion of the aquifer is used to determine potential impacts on groundwater quality. As a measure of adverse impacts on groundwater quality, both the EPA's regulatory limits and the maximum trace metal concentration observed in the aquifer were used as threshold values. Results of the field scale simulations indicate that CO2 leakage into a carbonate aquifer is likely to cause decreases in pH and increases in TDS beyond observed ranges in the aquifer and beyond regulatory limits. However, trace metal concentrations are not predicted to exceed either the observed maximums or the regulatory limits. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Bacon, Diana H.; Qafoku, Nikolla P.; Brown, Christopher F.] Pacific NW Natl Lab, 902 Battelle Blvd,POB 999,MSIN K9-33, Richland, WA 99352 USA. [Dai, Zhenxue; Keating, Elizabeth H.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RP Bacon, DH (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999,MSIN K9-33, Richland, WA 99352 USA. EM diana.bacon@pnnl.gov OI Bacon, Diana/0000-0001-9122-5333; Qafoku, Nikolla P./0000-0002-3258-5379; Dai, Zhenxue/0000-0002-0805-7621 FU NRAP under DOE [DE-AC05-76RL01830]; DOE's Office of Biological and Environmental Research and located at PNNL FX The U.S. Department of Energy's (DOE's) Office of Fossil Energy has established the National Risk Assessment Partnership (NRAP) Project. The research presented in this report was completed as part of the groundwater protection task of the NRAP Project. NRAP funding was provided to Pacific Northwest National Laboratory (PNNL) under DOE contract number DE-AC05-76RL01830. A portion of the experimental research was performed using the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by DOE's Office of Biological and Environmental Research and located at PNNL. A portion of the modeling research was performed using PNNL Institutional Computing facilities. NR 51 TC 13 Z9 13 U1 3 U2 14 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1750-5836 EI 1878-0148 J9 INT J GREENH GAS CON JI Int. J. Greenh. Gas Control PD JAN PY 2016 VL 44 BP 290 EP 299 DI 10.1016/j.ijggc.2015.04.008 PG 10 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA DB8FV UT WOS:000368753500026 ER PT J AU Zheng, LG Qafoku, NP Lawter, A Wang, GH Shao, HB Brown, CF AF Zheng, Liange Qafoku, Nikolla P. Lawter, Amanda Wang, Guohui Shao, Hongbo Brown, Christopher F. TI Evaluating impacts of CO2 intrusion into an unconsolidated aquifer: II. Modeling results SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Article DE CO2 gas; Groundwater contamination; Modeling; Contaminant release ID FRESH-WATER RESOURCES; BATCH-REACTION EXPERIMENT; METAL RELEASE; GEOCHEMICAL IMPACTS; GROUNDWATER QUALITY; SEDIMENTARY BASINS; GEOLOGICAL STORAGE; ROCK INTERACTIONS; POTABLE AQUIFERS; FRIO-FORMATION AB Large scale deployment of CO2 geological sequestration requires the assessment of the risks. One of the potential risks is the impact of CO2 leakage on shallow groundwater overlying the sequestration site.The understanding of the key chemical processes and parameters are critical for building numerical models for risk assessment. Model interpretation of laboratory and field tests is an effective way to enhance such understanding. As part of this investigation, column experiments in which the CO2 saturated synthetic groundwater flowed through a column packed with materials from the High Plains aquifer, were conducted. Changes in concentrations of several constituents in the column effluent and pH were determined. In this paper, a reactive transport model was developed to describe and interpret the observed concentration changes, attempting to shed light on the chemical reactions and mechanisms and key parameters that control the changes in effluent chemistry. The reactive transport model described fairly well the changes in pH and the concentration changes of Ca, Mg, Ba, Sr, Cs, As and Pb. Calcite dissolution and Ca -driven cation exchange reactions were the major drivers for the concentration changes of Ca, Ba, Sr, and Cs. The pH -driven adsorption/desorption reactions led to a concentration increase of As and Pb. The volume fraction and reactive surface area of calcite, CEC and sorption capacity were key parameters in controlling the magnitude of concentration increase. Model results also showed that Ba, which is an important chemical element released into the aqueous phase during these experiments, may be incorporated into the calcite crystal structure and the dissolution of Ba-bearing calcite could be an alternative pathway to explain the increase in aqueous Ba concentration when sediments are exposed to the CO2 saturated leaching groundwater. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Zheng, Liange] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Qafoku, Nikolla P.; Lawter, Amanda; Wang, Guohui; Shao, Hongbo; Brown, Christopher F.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Qafoku, NP (reprint author), Pacific NW Natl Lab, Earth Syst Sci Div, Geosci Grp, 902 Battelle Blvd,POB 999,MSIN P7-58, Richland, WA 99352 USA. EM nik.qafoku@pnl.gov RI zheng, liange/B-9748-2011 OI zheng, liange/0000-0002-9376-2535 FU National Risk Assessment Partnership (NRAP) in the U.S. DOE Office of Fossil Energy under DOE [DE AC05 76RL01830]; Department of Energy's Office of Biological and Environmental Research and located at PNNL; U.S. DOE [DE-AC06-76RLO 1830] FX Funding for this research was provided by the National Risk Assessment Partnership (NRAP) in the U.S. DOE Office of Fossil Energy under DOE contract number DE AC05 76RL01830. XRD and SEM analysis were performed in the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at PNNL.PNNL is operated by Battelle for the U.S. DOE under contract DE-AC06-76RLO 1830. Samples were obtained from the Kansas Geological Survey at Kansas University. NR 44 TC 4 Z9 4 U1 3 U2 12 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1750-5836 EI 1878-0148 J9 INT J GREENH GAS CON JI Int. J. Greenh. Gas Control PD JAN PY 2016 VL 44 BP 300 EP 309 DI 10.1016/j.ijggc.2015.07.001 PG 10 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA DB8FV UT WOS:000368753500027 ER PT J AU Wang, GH Qafoku, NP Lawter, AR Bowden, M Harvey, O Sullivan, C Brown, CF AF Wang, Guohui Qafoku, Nikolla P. Lawter, Amanda R. Bowden, Mark Harvey, Omar Sullivan, Charlotte Brown, Christopher F. TI Geochemical impacts of leaking CO2 from subsurface storage reservoirs to an unconfined oxidizing carbonate aquifer SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Article DE CO2 gas leakage; Batch and column experiments; Release of major; Minor and trace elements ID FRESH-WATER RESOURCES; SHALLOW GROUNDWATER SYSTEM; BATCH-REACTION EXPERIMENT; NATURAL ANALOG SITE; GEOLOGICAL STORAGE; POTABLE AQUIFERS; METAL RELEASE; LEAKAGE; FIELD; DIOXIDE AB A series of batch and column experiments combined with solid phase characterization studies was conducted to evaluate the impacts of the potential leakage of carbon dioxide (CO2) from deep subsurface storage reservoirs to overlying potable carbonate aquifers. The main objective was to gain an understanding on CO2 gas-induced changes in aquifer pH and mobilization of major, minor, and trace elements from dissolving minerals in rocks representative of an unconfined, oxidizing carbonate aquifer within the continental US. Samples from the unconfined portion of the Edwards limestone aquifer in Texas were exposed to a CO2 gas stream or were leached with a CO2-saturated influent solution simulating different leaking scenarios [i.e., sudden, fast, and short-lived release of CO2 (batch experiments) and gradual release (column experiments)]. The results from the batch and column experiments confirmed that exposure to excess CO2 gas caused significant decrease in pH (about two pH units); the release of major chemical elements into the contacting aqueous phase (such as Ca, Mg, Ba, Sr, Si, Na, and K); the mobilization and possible rapid immobilization of minor elements (such as Al and Mn), which are able to form highly reactive secondary phases; and sustained but low-concentration releases of some trace elements (such as Mo, Cs, Sn) in some samples. Spikes of low concentrations of other trace elements (such as As, Cd, Pb, Cu, Zn, Se, etc.), were observed sporadically during these experiments. The results help in developing a systematic understanding of how CO2 leakage is likely to influence pertinent geochemical processes (such as dissolution/precipitation and sorption/desorption) in the aquifer sediments and will support site selection, risk assessment, policy-making, and public education efforts associated with geologic CO2 sequestration. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Wang, Guohui; Qafoku, Nikolla P.; Lawter, Amanda R.; Sullivan, Charlotte; Brown, Christopher F.] Pacific NW Natl Lab, 902 Battelle Blvd,POB 999,MSIN P7-54, Richland, WA 99352 USA. [Bowden, Mark] Pacific NW Natl Lab, Emvironm Mol Sci Lab, Richland, WA 99352 USA. [Harvey, Omar] Univ So Mississippi, Hattiesburg, MS 39406 USA. RP Qafoku, NP (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999,MSIN P7-54, Richland, WA 99352 USA. EM nik.qafoku@pnnl.gov FU NRAP under DOE [DE-AC05-76RL01830] FX The U.S. Department of Energy's (DOE's) Office of Fossil Energy has established the National Risk Assessment Partnership (NRAP) Project to better understand and predict risk at CO2 sequestration sites. The research presented in this paper was completed as part of the GW protection task of the NRAP Project. NRAP funding was provided to PNNL under DOE contract number DE-AC05-76RL01830. The research presented in this paper was conducted in part in the Environmental Molecular Sciences Laboratory, which is a national scientific user facility located at PNNL and operated by Battelle Memorial Institute on behalf of the U.S. DOE OBER. SEM and EDS measurements were taken by Isaac Carrot and we are grateful for his efforts. NR 51 TC 2 Z9 2 U1 3 U2 10 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1750-5836 EI 1878-0148 J9 INT J GREENH GAS CON JI Int. J. Greenh. Gas Control PD JAN PY 2016 VL 44 BP 310 EP 322 DI 10.1016/j.ijggc.2015.07.002 PG 13 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA DB8FV UT WOS:000368753500028 ER PT J AU Lawter, A Qafoku, NP Wang, GH Shao, HB Brown, CF AF Lawter, Amanda Qafoku, Nikolla P. Wang, Guohui Shao, Hongbo Brown, Christopher F. TI Evaluating impacts of CO2 intrusion into an unconsolidated aquifer: I. Experimental data SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Article DE CO2 gas; Groundwater contamination; Contaminant release ID FRESH-WATER RESOURCES; BATCH-REACTION EXPERIMENT; GEOLOGICAL STORAGE; CARBON-DIOXIDE; GEOCHEMICAL IMPACTS; POTENTIAL IMPACTS; POTABLE AQUIFERS; LEAKAGE; GROUNDWATER; SEQUESTRATION AB Capture and deep subsurface sequestration of CO2 has been identified as a potential mitigation technique for rising atmospheric CO2 concentrations. Sequestered CO2 represents a potential risk to overlying aquifers if the CO2 leaks from the deep storage complex. Batch and column experiments combined with wet chemical extractions were conducted to evaluate these risks to groundwater quality and to understand effects of unintentional release of CO2 on groundwater chemistry and aquifer mineralogy. Sediments from the High Plains aquifer in Kansas, a largely unconsolidated aquifer, were used to study time -dependent release of major, minor and trace elements when exposed to CO2 gas. Results showed that Ca, Ba, Si, Mg, Sr, Na, and K increased either within the first 4 h or followed nonlinear increasing trends with time, indicating that dissolution and/or desorption reactions controlled their release. In addition, other elements (e.g., Fe and Mn) and trace elements (e.g., As, Cu, Cr, Pb) were released during batch and column experiments, demonstrating the possibility for changes in mineralogy and groundwater quality degradation due to exposure to seepage of sequestered CO2. National drinking water regulations were exceeded for As and Mn in the batch experiments, and As, Se, Mn, Pb and Hg in the column experiments, despite low levels of these contaminants found in the sediments. In addition, the concentration of another potential contaminant, i.e., Mo, was consistently higher in the control batch experiments (i.e., absence of CO2) but was below detection in the presence of CO2 indicating a potential for removal of elements by CO2 gas exposure. Although results will be site specific for the High Plains aquifer and other mostly unconsolidated aquifers, these investigations will provide useful information to support site selection, risk assessment, and public education efforts associated with geological CO2 storage and sequestration. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Lawter, Amanda; Qafoku, Nikolla P.; Wang, Guohui; Shao, Hongbo; Brown, Christopher F.] Pacific NW Natl Lab, 902 Battelle Blvd,POB 999,MSIN P7-54, Richland, WA 99352 USA. RP Lawter, A (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999,MSIN P7-54, Richland, WA 99352 USA. EM amanda.lawter@pnnl.gov FU National Risk Assessment Partnership (NRAP) in the U.S. DOE Office of Fossil Energy under DOE [DE AC05 76RL01830]; Department of Energy's Office of Biological and Environmental Research and located at PNNL; U.S. DOE [DE-AC06-76RLO 1830] FX Funding for this research was provided by the National Risk Assessment Partnership (NRAP) in the U.S. DOE Office of Fossil Energy under DOE contract number DE AC05 76RL01830. XRD and SEM analysis were performed in the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at PNNL. PNNL is operated by Battelle for the U.S. DOE under Contract DE-AC06-76RLO 1830. Samples were obtained from the Kansas Geological Survey at Kansas University. NR 50 TC 7 Z9 7 U1 4 U2 9 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1750-5836 EI 1878-0148 J9 INT J GREENH GAS CON JI Int. J. Greenh. Gas Control PD JAN PY 2016 VL 44 BP 323 EP 333 DI 10.1016/j.ijggc.2015.07.009 PG 11 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA DB8FV UT WOS:000368753500029 ER PT J AU Knezevic, M Crapps, J Beyerlein, IJ Coughlin, DR Clarke, KD McCabe, RJ AF Knezevic, Marko Crapps, Justin Beyerlein, Irene J. Coughlin, Daniel R. Clarke, Kester D. McCabe, Rodney J. TI Anisotropic modeling of structural components using embedded crystal plasticity constructive laws within finite elements SO INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES LA English DT Article DE Copper; Uranium; Constitutive modeling; Finite element method; Texture ID STRAIN-PATH CHANGES; POLYCRYSTALLINE HCP/BCC COMPOSITES; X-RAY-DIFFRACTION; ALPHA-URANIUM; TEXTURE EVOLUTION; CRYSTALLOGRAPHIC TEXTURE; DEFORMATION-BEHAVIOR; MECHANICAL RESPONSE; PROPERTY CLOSURES; DISLOCATION DENSITY AB Pins are commonly used to join members of mechanical mechanisms. In order to maintain the integrity of the joint and prevent failure, there must be sufficient material of adequate strength around the pin hole to sustain the bearing and tear out loads from the pin connection. In this work, a multi-scale materials simulation model based on finite elements (FE) is developed for design and evaluation of materials for such applications. We specifically examine several constitutive models for simulating the elasto-plastic behavior of the plate material while maintaining computational efficiency. Here, models are developed for two plate materials: copper (Cu) and alpha-uranium (alpha-U), with vastly different plastic behaviors owing to their crystal structures and crystallographic textures. For Cu, digital image correlation (DIC) tests are carried out during loading of the plate/pin assembly to characterize the strain distributions in the critical hole/pin area. The corresponding FE simulations are carried out using a combination of constitutive laws involving a fine-scale polycrystal plasticity calculation, a J2 flow theory, or a combination of both. We show that the FE model using the fine-scale polycrystal plasticity constitutive law successfully captures the DIC strain fields in the hole region at different plate displacements. Surprisingly, use of the more computationally efficient J2 plasticity model also produces reasonable results in comparison with the measurements and the fine-scale constitutive law. An interesting finding is that combining fine-scale constitutive laws in the region surrounding the hole and continuum J2 theory elsewhere gives the worst agreement. It also precariously produces non-conservative estimates for the hole opening with applied displacement. These results on Cu helped subsequent simulations on a-U, where use of the fine-scale polycrystal simulation is fundamental considering the highly plastic anisotropic response of this complicated material. We demonstrate that in the alpha-U plates, the localized deformation in the hole region is highly dependent on the direction of displacement. (c) 2015 Elsevier Ltd. All rights reserved. C1 [Knezevic, Marko] Univ New Hampshire, Dept Mech Engn, 33 Acad Way,Kingsbury Hall,W119, Durham, NH 03824 USA. [Crapps, Justin] ExxonMobil Upstream Res Co, Mech Mat Sect, Houston, TX 77098 USA. [Beyerlein, Irene J.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Coughlin, Daniel R.; Clarke, Kester D.; McCabe, Rodney J.] Los Alamos Natl Lab, Div Mat Sci & Technol, 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 RI Clarke, Kester/R-9976-2016; OI McCabe, Rodney /0000-0002-6684-7410 FU Los Alamos National Laboratory Directed Research and Development (LDRD) [20140630ER]; DOE [DE-AC52-06NA25396]; Seaborg Institute FX This work was supported by the Los Alamos National Laboratory Directed Research and Development (LDRD) project 20140630ER. Los Alamos National Laboratory is operated by Los Alamos National Security LLC under DOE Contract DE-AC52-06NA25396. M. K. gratefully acknowledges the Seaborg Institute for partial financial support under a Post-Doctoral Fellowship through the LANL LDRD Program. NR 94 TC 10 Z9 10 U1 7 U2 10 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0020-7403 EI 1879-2162 J9 INT J MECH SCI JI Int. J. Mech. Sci. PD JAN PY 2016 VL 105 BP 227 EP 238 DI 10.1016/j.ijmecsci.2015.11.021 PG 12 WC Engineering, Mechanical; Mechanics SC Engineering; Mechanics GA DC1JN UT WOS:000368972700020 ER PT J AU Logue, JM Turner, WJN Walker, IS Singer, BC AF Logue, Jennifer M. Turner, William J. N. Walker, Iain S. Singer, Brett C. TI A simplified model for estimating population-scale energy impacts of building envelope air tightening and mechanical ventilation retrofits SO JOURNAL OF BUILDING PERFORMANCE SIMULATION LA English DT Article DE ventilation; energy; air tightening; weatherization; retrofit; policy ID INFILTRATION HEAT-RECOVERY; FIELD AB Changing the air exchange rate of a home affects the annual thermal conditioning energy. Large-scale changes to air exchange rates of the housing stock can significantly alter the residential sector's energy consumption. However, the complexity of existing residential energy models is a barrier to the accurate quantification of the impact of policy changes on a state or national level. The Incremental Ventilation Energy (IVE) model introduced here combines the output of simple air exchange models with a limited set of housing characteristics to estimate the associated change in energy demand of homes. The IVE model was designed specifically to enable modellers to use existing databases of housing characteristics to determine the impact of ventilation policy change on a population scale. The IVE model estimates of energy change when applied to US homes with limited parameterization are shown to be comparable to the estimates of a well-validated, complex residential energy model. C1 [Logue, Jennifer M.; Turner, William J. N.; Walker, Iain S.; Singer, Brett C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Residential Bldg Syst Grp, Environm Energy Technol Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Turner, William J. N.] Univ Dublin Trinity Coll, Dept Civil Struct & Environm Engn, Coll Green, Museum Bldg, Dublin 2, Ireland. RP Turner, WJN (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Residential Bldg Syst Grp, Environm Energy Technol Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM will.turner@tcd.ie FU US Department of Energy Building Technologies Program, Office of Energy Efficiency and Renewable Energy under Department of Energy [DE-AC02-05CH11231]; US Department of Housing and Urban Development, Office of Healthy Homes and Lead Hazard Control [I-PHI-01070]; US Environmental Protection Agency Office of Air and Radiation [DW-89-92322201-0]; CEC [500-08-061] FX Funding was provided by the US Department of Energy Building Technologies Program, Office of Energy Efficiency and Renewable Energy under Department of Energy Contract No. DE-AC02-05CH11231; by the US Department of Housing and Urban Development, Office of Healthy Homes and Lead Hazard Control through Interagency Agreement I-PHI-01070; by the US Environmental Protection Agency Office of Air and Radiation through Interagency Agreement DW-89-92322201-0 and by the CEC through Contract 500-08-061. NR 28 TC 0 Z9 0 U1 0 U2 3 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 1940-1493 EI 1940-1507 J9 J BUILD PERFORM SIMU JI J. Build. Perf. Simul. PD JAN PY 2016 VL 9 IS 1 BP 1 EP 16 DI 10.1080/19401493.2014.993710 PG 16 WC Construction & Building Technology SC Construction & Building Technology GA DB7KN UT WOS:000368694100001 ER PT J AU Tai, S Williams, NJ Carrick, JD AF Tai, Serene Williams, Neil J. Carrick, Jesse D. TI Synthesis of Bis-1,2,4-triazines via Telescoped Condensation of [1,10]-Phenanthroline-2,9-dicarbonitrile with Aromatic 1,2-Dicarbonyls SO JOURNAL OF HETEROCYCLIC CHEMISTRY LA English DT Article ID EXTRACTION; LIGANDS; SEPARATION; COMPLEXATION; LANTHANIDES; ACTINIDES; AM(III); EU(III) AB Efficient separation of minor actinides from spent nuclear fuel remains a formidable challenge. As part of ongoing efforts to identify effective ligands for separation of toxic radionuclides, a series of bis-1,2,4-triazines, three novel, have been prepared from [1,10]-phenanthroline-2,9-dicarbonitrile in two-telescoped steps without additives, complicated workups, prolonged reaction times, or additional purification. C1 [Tai, Serene; Carrick, Jesse D.] Tennessee Technol Univ, Dept Chem, 55 Univ Dr, Cookeville, TN 38505 USA. [Williams, Neil J.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Carrick, JD (reprint author), Tennessee Technol Univ, Dept Chem, 55 Univ Dr, Cookeville, TN 38505 USA. EM jcarrick@tntech.edu FU Fuel Cycle Research and Development program, Office of Nuclear Energy, U.S. Department of Energy; TTU Department of Chemistry; NSF-RUI [9970016] FX Financial support for this project was provided by a grant from the Fuel Cycle Research and Development program, Office of Nuclear Energy, U.S. Department of Energy, and the TTU Department of Chemistry. Support from NSF-RUI 9970016 is gratefully acknowledged for the acquisition of the department's 300 MHz NMR spectrometer. The authors would also like to thank Dr. Markus W. Voehler (VU) for acquisition of NMR data for 19 and 22. Profs. Dale D. Ensor and Janet G. Coonce (TTU) and Dr. Laetitia H. Delmau (ORNL) are acknowledged for helpful discussions. The University of Alabama and Dr. Qiaoli Liang (UA) are gratefully acknowledged for acquisition of HRMS data. NR 18 TC 1 Z9 1 U1 0 U2 5 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0022-152X EI 1943-5193 J9 J HETEROCYCLIC CHEM JI J. Heterocycl. Chem. PD JAN PY 2016 VL 53 IS 1 BP 307 EP 312 DI 10.1002/jhet.2295 PG 6 WC Chemistry, Organic SC Chemistry GA DC1UU UT WOS:000369003300041 ER PT J AU Lin, YZ Wang, JY Li, TF Wu, Y Wang, C Han, L Yao, YH Ma, W Zhan, XW AF Lin, Yuze Wang, Jiayu Li, Tengfei Wu, Yang Wang, Cheng Han, Lei Yao, Yuehan Ma, Wei Zhan, Xiaowei TI Efficient fullerene-free organic solar cells based on fused-ring oligomer molecules SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID ELECTRON-ACCEPTORS; PHOTOVOLTAIC CELLS; POLYMER; DONOR; BLENDS; DIKETOPYRROLOPYRROLE; BENZODITHIOPHENE; DONOR/ACCEPTOR; MISCIBILITY; AGGREGATION AB We design and synthesize monodisperse fused-ring oligomer molecules benzo[1,2-b:4,5-b'] dithiophene (BDT) flanked with electron-withdrawing diketopyrrolopyrrole (DPP). A tiny change in the side chain induces significant variation in crystallinity, phase separation, charge transport and photovoltaic properties of the semiconductors. BDTS-2DPP with linear alkylthio substituents exhibits a much higher hole mobility of 1.1 x 10(-2) cm(2) V-1 s(-1) than the branched alkyl substituted BDT-2DPP (3.0 x 10(-3) cm(2) V-1 s(-1)). The LUMO (-3.49 eV) and HOMO (-5.28 eV) energy levels of BDTS-2DPP are lower than those of BDT-2DPP (-3.46 eV and -5.23 eV) due to the pi-acceptor capability of the sulfur atom. Fullerene-free organic solar cells using BDTS-2DPP as a donor and monodisperse fused-ring oligomer molecule IEIC as an acceptor exhibit higher open-circuit voltage, short-circuit current density, fill factor and power conversion efficiency (PCE, 5.29%) than the BDT-2DPP control devices (PCE = 4.00%) with the conventional structure. The inverted devices based on BDTS-2DPP:IEIC show an improved PCE of 6.03% relative to the conventional devices. Atomic force microscopy, grazing incident wide-angle X-ray diffraction and resonant soft X-ray scattering are used to deeply investigate the molecular packing, phase separation and surface aggregation of the blended films and to understand the effect of molecular side chains. We find that the linear alkylthio substitution in BDTS-2DPP improves the crystallinity and unexpectedly reserves small phase separation domains in the blend. C1 [Lin, Yuze; Wang, Jiayu; Li, Tengfei; Han, Lei; Yao, Yuehan; Zhan, Xiaowei] Peking Univ, Dept Mat Sci & Engn, Coll Engn, Key Lab Polymer Chem & Phys,Minist Educ, Beijing 100871, Peoples R China. [Lin, Yuze] Capital Normal Univ, Dept Chem, Beijing 100048, Peoples R China. [Wu, Yang; Ma, Wei] Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China. [Wang, Cheng] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Zhan, XW (reprint author), Peking Univ, Dept Mat Sci & Engn, Coll Engn, Key Lab Polymer Chem & Phys,Minist Educ, Beijing 100871, Peoples R China.; Ma, W (reprint author), Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China. EM msewma@mail.xjtu.edu.cn; xwzhan@pku.edu.cn RI MA, Wei/E-1254-2013; Zhan, Xiaowei/N-9140-2013; Wang, Cheng/A-9815-2014; OI MA, Wei/0000-0001-6926-1960; Ma, Wei/0000-0002-7239-2010 FU NSFC [91433114, 51261130582, 21504058, 21504006, 21534003]; Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231] FX We thank the NSFC (91433114, 51261130582, 21504058, 21504006, 21534003) for financial support. X-ray data were acquired at beamlines 7.3.3 and 11.0.1.2 at the Advanced Light Source, which is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract no. DE-AC02-05CH11231. The Supercomputing Center of Chinese Academy of Sciences is acknowledged for molecular modeling. NR 61 TC 9 Z9 9 U1 37 U2 110 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 4 BP 1486 EP 1494 DI 10.1039/c5ta10424f PG 9 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DB9LP UT WOS:000368837800041 ER PT J AU Cordoba, A Stieger, T Mazza, MG Schoen, M de Pablo, JJ AF Cordoba, Andres Stieger, Tillmann Mazza, Marco G. Schoen, Martin de Pablo, Juan J. TI Anisotropy and probe-medium interactions in the microrheology of nematic fluids SO JOURNAL OF RHEOLOGY LA English DT Article ID LIQUID-CRYSTALLINE SOLUTIONS; MOLECULAR-DYNAMICS; TRACKING MICRORHEOLOGY; COMPLEX FLUIDS; F-ACTIN; FLOW; PARTICLE; POLYMER; SPHERE; NANOPARTICLES AB A theoretical formalism is presented to analyze and interpret microrheology experiments in anisotropic fluids with nematic order. The predictions of that approach are examined in the context of a simple coarse-grained molecular model which is simulated using nonequilibrium molecular dynamics calculations. The proposed formalism is used to study the effect of confinement, the type of anchoring at the probe-particle surface, and the strength of the nematic field on the rheological response functions obtained from probe-particle active microrheology. As expected, a stronger nematic field leads to increased anisotropy in the rheological response of the material. It is also found that the defect structures that arise around the probe particle, which are determined by the type of anchoring and the particle size, have a significant effect on the rheological response observed in microrheology simulations. Independent estimates of the bulk dynamic modulus of the model nematic fluid considered here are obtained from small-amplitude oscillatory shear simulations with Lees Edwards boundary conditions. The results of simulations indicate that the dynamic modulus extracted from particle-probe microrheology is different from that obtained in the absence of the particle, but that the differences decrease as the size of the defect also decreases. Importantly, the results of the nematic microrheology theory proposed here are in much closer agreement with simulations than those from earlier formalisms conceived for isotropic fluids. As such, it is anticipated that the theoretical framework advanced in this study could provide a useful tool for interpretation of microrheology experiments in systems such as liquid crystals and confined macromolecular solutions or gels. (C) 2016 The Society of Rheology. C1 [Cordoba, Andres; de Pablo, Juan J.] Univ Chicago, Inst Mol Engn, 5747 South Ellis Ave, Chicago, IL 60637 USA. [Stieger, Tillmann; Schoen, Martin] Tech Univ Berlin, Stranski Lab Phys & Theoret Chem, Str 17 Juni 115, D-10623 Berlin, Germany. [Mazza, Marco G.] MPIDS, Fassberg 17, D-37077 Gottingen, Germany. [Schoen, Martin] N Carolina State Univ, Dept Chem & Biomol Engn, 911 Partners Way, Raleigh, NC 27695 USA. [de Pablo, Juan J.] Argonne Natl Lab, Inst Mol Engn, 9700 S Cass Ave, Argonne, IL 60439 USA. RP de Pablo, JJ (reprint author), Univ Chicago, Inst Mol Engn, 5747 South Ellis Ave, Chicago, IL 60637 USA.; de Pablo, JJ (reprint author), Argonne Natl Lab, Inst Mol Engn, 9700 S Cass Ave, Argonne, IL 60439 USA. EM depablo@uchicago.edu RI Cordoba Uribe, Andres/G-3294-2012 OI Cordoba Uribe, Andres/0000-0001-8775-5251 FU National Science Foundation [DMR-1410674]; University of Chicago MRSEC [DMR-1420709] FX The molecular dynamics simulations of a coarse-grained model reported in this work were supported by the National Science Foundation through grant DMR-1410674. The development of the theoretical model for description of the motion of colloidal particles in a liquid crystal is supported by the University of Chicago MRSEC, through grant DMR-1420709. NR 83 TC 0 Z9 0 U1 4 U2 9 PU JOURNAL RHEOLOGY AMER INST PHYSICS PI MELVILLE PA STE 1 NO 1, 2 HUNTINGTON QUADRANGLE, MELVILLE, NY 11747-4502 USA SN 0148-6055 J9 J RHEOL JI J. Rheol. PD JAN-FEB PY 2016 VL 60 IS 1 BP 75 EP 95 DI 10.1122/1.4935849 PG 21 WC Mechanics SC Mechanics GA DC1IP UT WOS:000368970300006 ER PT J AU Fujihashi, Y Fleming, GR Ishizaki, A AF Fujihashi, Yuta Fleming, Graham R. Ishizaki, Akihito TI Influences of Quantum Mechanically Mixed Electronic and Vibrational Pigment States in 2D Electronic Spectra of Photosynthetic Systems: Strong Electronic Coupling Cases SO JOURNAL OF THE CHINESE CHEMICAL SOCIETY LA English DT Article DE Photosynthetic energy transfer; Dissipative quantum dynamics; 2D electronic spectra ID LIGHT-HARVESTING COMPLEXES; EXCITATION-ENERGY TRANSFER; GREEN SULFUR BACTERIA; PHYSIOLOGICAL TEMPERATURE; VIBRONIC COHERENCE; FMO COMPLEX; SPECTROSCOPY; PROTEIN; ANTENNA; DIFFERENCE AB In 2D electronic spectroscopy studies, long-lived quantum beats have recently been observed in photosynthetic systems, and several theoretical studies have suggested that the beats are produced by quantum mechanically mixed electronic and vibrational states. Concerning the electronic-vibrational quantum mixtures, the impact of protein-induced fluctuations was examined by calculating the 2D electronic spectra of a weakly coupled dimer with the Franck-Condon active vibrational modes in the resonant condition [Fujihashi et al., J. Chem. Phys. 2015, 142, 212403.]. This analysis demonstrated that quantum mixtures of the vibronic resonance are rather robust under the influence of the fluctuations at cryogenic temperatures, whereas the mixtures are eradicated by the fluctuations at physiological temperatures. However, this conclusion cannot be generalized because the magnitude of the coupling inducing the quantum mixtures is proportional to the inter-pigment electronic coupling. In this study, we explore the impact of the fluctuations on electronic-vibrational quantum mixtures in a strongly coupled dimer with an off-resonant vibrational mode. Toward this end, we calculate energy transfer dynamics and 2D electronic spectra of a model dimer that corresponds to the most strongly coupled bacteriochlorophyll molecules in the Fenna-Matthews-Olson complex in a numerically accurate manner. The quantum mixtures are found to be robust under the exposure of protein-induced fluctuations at cryogenic temperatures, irrespective of the resonance. At 300K, however, the quantum mixing is disturbed more strongly by the fluctuations, and therefore, the beats in the 2D spectra become obscure even in a strongly coupled dimer with a resonant vibrational mode. Further, the overall behaviors of the energy transfer dynamics are demonstrated to be dominated by the environment and coupling between the 0 0 vibronic transitions as long as the Huang-Rhys factor of the vibrational mode is small. The electronic-vibrational quantum mixtures do not necessarily play a significant role in electronic energy transfer dynamics despite contributing to the enhancement of long-lived quantum beating in the 2D spectra. C1 [Fujihashi, Yuta; Ishizaki, Akihito] Natl Inst Nat Sci, Inst Mol Sci, 38 Nishigonaka, Okazaki, Aichi 4448585, Japan. [Fleming, Graham R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley & Phys Biosci Div, Dept Chem, Berkeley, CA 94720 USA. RP Ishizaki, A (reprint author), Natl Inst Nat Sci, Inst Mol Sci, 38 Nishigonaka, Okazaki, Aichi 4448585, Japan. EM ishizaki@ims.ac.jp FU Japan Society for the Promotion of Science [25708003]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division FX This study was supported by a Grant-in-Aid for Scientific Research (No. 25708003) from the Japan Society for the Promotion of Science and the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division. NR 51 TC 1 Z9 1 U1 3 U2 17 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 0009-4536 EI 2192-6549 J9 J CHIN CHEM SOC-TAIP JI J. Chin. Chem. Soc. PD JAN PY 2016 VL 63 IS 1 BP 49 EP 56 DI 10.1002/jccs.201500100 PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA DC1YQ UT WOS:000369014800004 ER PT J AU Dunn, A Dingreville, R Capolungo, L AF Dunn, Aaron Dingreville, Remi Capolungo, Laurent TI Multi-scale simulation of radiation damage accumulation and subsequent hardening in neutron-irradiated alpha-Fe SO MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING LA English DT Article DE radiation defects; cascade damage; radiation hardening; crystal plasticity; cluster dynamics ID STOCHASTIC CLUSTER DYNAMICS; SELF-INTERSTITIAL ATOM; CR MODEL ALLOYS; DISLOCATION DYNAMICS; CRYSTAL PLASTICITY; MICROSTRUCTURAL EVOLUTION; MECHANICAL-BEHAVIOR; SINGLE CRYSTALS; DOSE DEPENDENCE; STAINLESS-STEEL AB A hierarchical methodology is introduced to predict the effects of radiation damage and irradiation conditions on the yield stress and internal stress heterogeneity developments in polycrystalline alpha-Fe. Simulations of defect accumulation under displacement cascade damage conditions are performed using spatially resolved stochastic cluster dynamics. The resulting void and dislocation loop concentrations and average sizes are then input into a crystal plasticity formulation that accounts for the change in critical resolved shear stress due to the presence of radiation induced defects. The simulated polycrystalline tensile tests show a good match to experimental hardening data over a wide range of irradiation doses. With this capability, stress heterogeneity development and the effect of dose rate on hardening is investigated. The model predicts increased hardening at higher dose rates for low total doses. By contrast, at doses above 10(-2) dpa when cascade overlap becomes significant, the model does not predict significantly different hardening for different dose rates. The development of such a model enables simulation of radiation damage accumulation and associated hardening without relying on experimental data as an input under a wide range of irradiation conditions such as dose, dose rate, and temperature. C1 [Dunn, Aaron] CNRS, George W Woodruff Sch Mech Engn, Georgia Inst Technol, UMI Georgia Tech 2958, F-57070 Metz, France. [Dunn, Aaron; Dingreville, Remi] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Dunn, A (reprint author), CNRS, George W Woodruff Sch Mech Engn, Georgia Inst Technol, UMI Georgia Tech 2958, F-57070 Metz, France. EM adunn32@gatech.edu FU Laboratory Directed Research and Development program at Sandia National Laboratories [DE-AC04-94AL85000]; US Department of Energy's Nuclear Energy University Program [DE-NE0000678]; Sandia National Laboratories/Georgia Tech Excellence in Engineering Research Program FX Supported by the Laboratory Directed Research and Development program at Sandia National Laboratories, 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 is also supported by the US Department of Energy's Nuclear Energy University Program (DE-NE0000678).; This work is also supported by the Sandia National Laboratories/Georgia Tech Excellence in Engineering Research Program. NR 67 TC 1 Z9 1 U1 13 U2 26 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0965-0393 EI 1361-651X J9 MODEL SIMUL MATER SC JI Model. Simul. Mater. Sci. Eng. PD JAN PY 2016 VL 24 IS 1 AR 015005 DI 10.1088/0965-0393/24/1/015005 PG 19 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA DB9TS UT WOS:000368860400005 ER PT J AU Ozturk, T Stein, C Pokharel, R Hefferan, C Tucker, H Jha, S John, R Lebensohn, RA Kenesei, P Suter, RM Rollett, AD AF Ozturk, Tugce Stein, Clayton Pokharel, Reeju Hefferan, Christopher Tucker, Harris Jha, Sushant John, Reji Lebensohn, Ricardo A. Kenesei, Peter Suter, Robert M. Rollett, Anthony D. TI Simulation domain size requirements for elastic response of 3D polycrystalline materials SO MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING LA English DT Article DE spectral full-field modeling; fast Fourier transform algorithm; anisotropic elastic response; microstructures; high-energy x-ray diffraction microscopy; representative volume element ID REPRESENTATIVE VOLUME ELEMENT; SHORT FATIGUE-CRACK; COMPOSITES; BOUNDARIES AB A fast Fourier transform (FFT) based spectral algorithm is used to compute the full field mechanical response of polycrystalline microstructures. The field distributions in a specific region are used to determine the sensitivity of the method to the number of surrounding grains through quantification of the divergence of the field values from the largest simulation domain, as successively smaller surrounding volumes are included in the simulation. The analysis considers a mapped 3D structure where the location of interest is taken to be a particular pair of surface grains that enclose a small fatigue crack, and synthetically created statistically representative microstructures to further investigate the effect of anisotropy, loading condition, loading direction, and texture. The synthetic structures are generated via DREAM3D and the measured material is a cyclically loaded, Ni-based, low solvus high refractory (LSHR) superalloy that was characterized via 3D high energy x-ray diffraction microscopy (HEDM). Point-wise comparison of distributions in the grain pairs shows that, in order to obtain a Pearson correlation coefficient larger than 99%, the domain must extend to at least the third nearest neighbor. For an elastic FFT calculation, the stress-strain distributions are not sensitive to the shape of the domain. The main result is that convergence can be specified in terms of the number of grains surrounding a region of interest. C1 [Ozturk, Tugce; Stein, Clayton; Pokharel, Reeju; Tucker, Harris; Rollett, Anthony D.] Carnegie Mellon Univ, Dept Mat Sci & Engn, 5000 Forbes Ave, Pittsburgh, PA 15213 USA. [Pokharel, Reeju; Lebensohn, Ricardo A.] Los Alamos Natl Lab, Div Mat Sci & Technol, POB 1663, Los Alamos, NM 87544 USA. [Hefferan, Christopher; Suter, Robert M.] Carnegie Mellon Univ, Dept Phys, 5000 Forbes Ave, Pittsburgh, PA 15213 USA. [Hefferan, Christopher] RJ Lee Grp, 350 Hochberg Rd, Monroeville, PA 15146 USA. [Jha, Sushant] Universal Technol Corp, Dayton, OH 45432 USA. [John, Reji] Mat & Mfg Directorate, Air Force Res Lab, Wright Patterson AFB, OH 45433 USA. [Kenesei, Peter] Argonne Natl Lab, Adv Photon Source, 9700 South Cass Ave, Lemont, IL 60439 USA. RP Ozturk, T (reprint author), Carnegie Mellon Univ, Dept Mat Sci & Engn, 5000 Forbes Ave, Pittsburgh, PA 15213 USA. EM tozturk@andrew.cmu.edu RI Lebensohn, Ricardo/A-2494-2008; Ozturk, Tugce/E-9317-2016; Rollett, Anthony/A-4096-2012; Suter, Robert/P-2541-2014 OI Lebensohn, Ricardo/0000-0002-3152-9105; Ozturk, Tugce/0000-0001-5040-5821; Rollett, Anthony/0000-0003-4445-2191; Suter, Robert/0000-0002-0651-0437 FU AFOSR Discovery Challenge Thrust grant [FA9550-10-1-0213]; National Science Foundation through TeraGrid [DMR080072]; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX Partial support by AFOSR Discovery Challenge Thrust grant #FA9550-10-1-0213 is acknowledged. The research was also supported in part by the National Science Foundation through TeraGrid resources provided by Texas Advanced Computing Center under grant number DMR080072. Use of the Advanced Photon Source was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No DE-AC02-06CH11357. The authors are grateful to Dr Jonathan Lind for his contribution in collecting and analyzing the HEDM data, and also his algorithms for segmentation of diffractograms, which greatly facilitated the reconstruction. The authors are grateful to Dr S L Semiatin for heat treating the LSHR specimens to produce the coarse microstructure and Mr W John Porter (University of Dayton Research Institute) for microstructural characterization. NR 26 TC 1 Z9 1 U1 4 U2 12 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0965-0393 EI 1361-651X J9 MODEL SIMUL MATER SC JI Model. Simul. Mater. Sci. Eng. PD JAN PY 2016 VL 24 IS 1 AR 015006 DI 10.1088/0965-0393/24/1/015006 PG 13 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA DB9TS UT WOS:000368860400006 ER PT J AU Jeong, S Lee, J Kim, HC Hwang, JY Ku, BC Zakharov, DN Maruyama, B Stach, EA Kim, SM AF Jeong, Seojeong Lee, Jaegeun Kim, Hwan-Chul Hwang, Jun Yeon Ku, Bon-Cheol Zakharov, Dmitri N. Maruyama, Benji Stach, Eric A. Kim, Seung Min TI Direct observation of morphological evolution of a catalyst during carbon nanotube forest growth: new insights into growth and growth termination SO NANOSCALE LA English DT Article ID IN-SITU OBSERVATIONS; WATER; CONDUCTIVITY; MECHANISM; ARRAYS; SCALE; STRENGTH; KINETICS AB In this study, we develop a new methodology for transmission electron microscopy (TEM) analysis that enables us to directly investigate the interface between carbon nanotube (CNT) arrays and the catalyst and support layers for CNT forest growth without any damage induced by a post-growth TEM sample preparation. Using this methodology, we perform in situ and ex situ TEM investigations on the evolution of the morphology of the catalyst particles and observe the catalyst particles to climb up through CNT arrays during CNT forest growth. We speculate that the lifted catalysts significantly affect the growth and growth termination of CNT forests along with Ostwald ripening and sub-surface diffusion. Thus, we propose a modified growth termination model which better explains various phenomena related to the growth and growth termination of CNT forests. C1 [Jeong, Seojeong; Lee, Jaegeun; Hwang, Jun Yeon; Ku, Bon-Cheol; Kim, Seung Min] Korea Inst Sci & Technol, Inst Adv Composite Mat, Jeonbuk 565905, South Korea. [Jeong, Seojeong; Kim, Hwan-Chul] Chonbuk Natl Univ, Dept Organ Mat & Fiber Engn, Jeonju 561756, South Korea. [Zakharov, Dmitri N.; Stach, Eric A.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11733 USA. [Maruyama, Benji] US Air Force, Res Lab, Mat & Mfg Directorate, Wright Patterson AFB, OH 45433 USA. RP Kim, SM (reprint author), Korea Inst Sci & Technol, Inst Adv Composite Mat, Jeonbuk 565905, South Korea. EM seungmin.kim@kist.re.kr RI Zakharov, Dmitri/F-4493-2014; Stach, Eric/D-8545-2011 OI Stach, Eric/0000-0002-3366-2153 FU Korea Institute of Science and Technology (KIST); Asian Office of Aerospace Research and Development (AOARD) [FA2386-14-1-4047]; Industrial Fundamental Technology Development Program - Ministry of Trade, Industry & Energy (MOTIE) of Korea [10052838]; U.S. Department of Energy, Office of Basic Energy Sciences [DE-SC0012704] FX This work is financially supported by the grants from the Korea Institute of Science and Technology (KIST) institutional program and the Asian Office of Aerospace Research and Development (AOARD) project (Project No. FA2386-14-1-4047). This work is also supported by the Industrial Fundamental Technology Development Program (10052838, Development of the direct spinning process for continuous carbon nanotube fiber) funded by the Ministry of Trade, Industry & Energy (MOTIE) of Korea. Environmental TEM studies were carried out in part at the Center for Functional Nanomaterials, Brookhaven National Laboratory, which is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-SC0012704. We also thank Eomji Lee for graphical assistance. NR 42 TC 2 Z9 2 U1 5 U2 28 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2016 VL 8 IS 4 BP 2055 EP 2062 DI 10.1039/c5nr05547d PG 8 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DB9TX UT WOS:000368860900035 PM 26700058 ER PT J AU Lewis, CS Liu, HQ Han, JY Wang, L Yue, SY Brennan, NA Wong, SS AF Lewis, Crystal S. Liu, Haiqing Han, Jinkyu Wang, Lei Yue, Shiyu Brennan, Nicholas A. Wong, Stanislaus S. TI Probing charge transfer in a novel class of luminescent perovskite-based heterostructures composed of quantum dots bound to RE-activated CaTiO3 phosphors SO NANOSCALE LA English DT Article ID LOW-TEMPERATURE SYNTHESIS; PHOTOLUMINESCENCE PROPERTIES; OPTICAL-PROPERTIES; CDSE NANOCRYSTALS; EU; NANOPARTICLES; NANOWIRES; SRTIO3; PR; PERFORMANCE AB We report on the synthesis and structural characterization of novel semiconducting heterostructures composed of cadmium selenide (CdSe) quantum dots (QDs) attached onto the surfaces of novel high-surface area, porous rare-earth-ion doped alkaline earth titanate micron-scale spherical motifs, i.e. both Eu-doped and Pr-doped CaTiO3, composed of constituent, component nanoparticles. These unique metal oxide perovskite building blocks were created by a multi-pronged synthetic strategy involving molten salt and hydrothermal protocols. Subsequently, optical characterization of these heterostructures indicated a clear behavioral dependence of charge transfer in these systems upon a number of parameters such as the nature of the dopant, the reaction temperature, and particle size. Specifically, 2.7 nm diameter ligand-functionalized CdSe QDs were anchored onto sub-micron sized CaTiO3-based spherical assemblies, prepared by molten salt protocols. We found that both the Pr -and Eu-doped CaTiO3 displayed pronounced PL emissions, with maximum intensities observed using optimized lanthanide concentrations of 0.2 mol% and 6 mol%, respectively. Analogous experiments were performed on Eu-doped BaTiO3 and SrTiO3 motifs, but CaTiO3 still performed as the most effective host material amongst the three perovskite systems tested. Moreover, the ligand-capped CdSe QD-doped CaTiO3 heterostructures exhibited effective charge transfer between the two individual constituent nanoscale components, an assertion corroborated by the corresponding quenching of their measured PL signals. C1 [Lewis, Crystal S.; Liu, Haiqing; Wang, Lei; Yue, Shiyu; Brennan, Nicholas A.; Wong, Stanislaus S.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Han, Jinkyu; Wong, Stanislaus S.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Bldg 480, Upton, NY 11973 USA. RP Wong, SS (reprint author), SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. EM Stanislaus.wong@stonybrook.edu FU U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division; U.S. Department of Energy [DE-AC02-98CH10886, DE-SC-00112704] FX Research for all authors was supported by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division. Experiments for this manuscript were performed in part at the Center for Functional Nanomaterials located at Brookhaven National Laboratory, which is supported by the U.S. Department of Energy under Contract no. DE-AC02-98CH10886 and DE-SC-00112704. Additionally, NAB was a U.S. National Science Foundation REU summer student, working in the Department of Chemistry at SUNY Stony Brook. NR 51 TC 3 Z9 3 U1 33 U2 84 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2016 VL 8 IS 4 BP 2129 EP 2142 DI 10.1039/c5nr06697b PG 14 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DB9TX UT WOS:000368860900044 PM 26725486 ER PT J AU Gobeljic, D Shvartsman, VV Belianinov, A Okatan, B Jesse, S Kalinin, SV Groh, C Rodel, J Lupascu, DC AF Gobeljic, D. Shvartsman, V. V. Belianinov, A. Okatan, B. Jesse, S. Kalinin, S. V. Groh, C. Roedel, J. Lupascu, D. C. TI Nanoscale mapping of heterogeneity of the polarization reversal in lead-free relaxor-ferroelectric ceramic composites SO NANOSCALE LA English DT Article ID PIEZORESPONSE FORCE MICROSCOPY; FREE PIEZOCERAMICS; DOMAINS; STRAIN AB Relaxor/ferroelectric ceramic/ceramic composites have shown to be promising in generating large electromechanical strain at moderate electric fields. Nonetheless, the mechanisms of polarization and strain coupling between grains of different nature in the composites remain unclear. To rationalize the coupling mechanisms we performed advanced piezoresponse force microscopy (PFM) studies of 0.92BNT-0.06BT-0.02KNN/0.93BNT-0.07BT (ergodic/non-ergodic relaxor) composites. PFM is able to distinguish grains of different phases by characteristic domain patterns. Polarization switching has been probed locally, on a sub-grain scale. k-Means clustering analysis applied to arrays of local hysteresis loops reveals variations of polarization switching characteristics between the ergodic and non-ergodic relaxor grains. We report a different set of switching parameters for grains in the composites as opposed to the pure phase samples. Our results confirm ceramic/ceramic composites to be a viable approach to tailor the piezoelectric properties and optimize the macroscopic electromechanical characteristics. C1 [Gobeljic, D.; Shvartsman, V. V.; Lupascu, D. C.] Univ Duisburg Essen, Inst Mat Sci, D-45141 Essen, Germany. [Gobeljic, D.; Shvartsman, V. V.; Lupascu, D. C.] Univ Duisburg Essen, Ctr Nanointegrat Duisburg Essen CENIDE, D-45141 Essen, Germany. [Belianinov, A.; Okatan, B.; Jesse, S.; Kalinin, S. V.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37830 USA. [Groh, C.; Roedel, J.] Tech Univ Darmstadt, Inst Mat Sci, Petersenstr 30, D-64287 Darmstadt, Germany. RP Shvartsman, VV (reprint author), Univ Duisburg Essen, Inst Mat Sci, D-45141 Essen, Germany. EM vladimir.shvartsman@uni-due.de RI Jesse, Stephen/D-3975-2016; Okatan, M. Baris/E-1913-2016; Shvartsman, Vladimir/J-4210-2014; OI Jesse, Stephen/0000-0002-1168-8483; Okatan, M. Baris/0000-0002-9421-7846; Shvartsman, Vladimir/0000-0002-7155-2473; Lupascu, Doru C/0000-0002-6895-1334 FU European Commission within FP7 Marie Curie Initial Training Network "Nanomotion" [290158]; Scientific User Facilities Division [CNMS2013-250]; Leibniz program of the Deutsche Forschungsgemeinschaft [Ro 954/22] FX This work has been supported by the European Commission within FP7 Marie Curie Initial Training Network "Nanomotion" (grant agreement no. 290158). The research was conducted at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, Proposal Number: CNMS2013-250. DG acknowledges the experimental support of Dr Evgeni Strelcov. CG was supported by the Leibniz program of the Deutsche Forschungsgemeinschaft under Ro 954/22. NR 36 TC 5 Z9 5 U1 21 U2 61 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2016 VL 8 IS 4 BP 2168 EP 2176 DI 10.1039/c5nr05032d PG 9 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DB9TX UT WOS:000368860900048 PM 26731664 ER PT J AU Ardiccioni, C Clarke, OB Tomasek, D Issa, HA von Alpen, DC Pond, HL Banerjee, S Rajashankar, KR Liu, Q Guan, ZQ Li, CJ Kloss, B Bruni, R Kloppmann, E Rost, B Manzini, MC Shapiro, L Mancia, F AF Ardiccioni, Chiara Clarke, Oliver B. Tomasek, David Issa, Habon A. von Alpen, Desiree C. Pond, Heather L. Banerjee, Surajit Rajashankar, Kanagalaghatta R. Liu, Qun Guan, Ziqiang Li, Chijun Kloss, Brian Bruni, Renato Kloppmann, Edda Rost, Burkhard Manzini, M. Chiara Shapiro, Lawrence Mancia, Filippo TI Structure of the polyisoprenyl-phosphate glycosyltransferase GtrB and insights into the mechanism of catalysis SO NATURE COMMUNICATIONS LA English DT Article ID CONGENITAL DISORDER; SHIGELLA-FLEXNERI; MANNOSE SYNTHASE; MEMBRANE-PROTEINS; GLYCOSYLATION; DOLICHOL; PURIFICATION; STATE; IE; SEQUENCE AB The attachment of a sugar to a hydrophobic polyisoprenyl carrier is the first step for all extracellular glycosylation processes. The enzymes that perform these reactions, polyisoprenyl-glycosyltransferases (PI-GTs) include dolichol phosphate mannose synthase (DPMS), which generates the mannose donor for glycosylation in the endoplasmic reticulum. Here we report the 3.0 angstrom resolution crystal structure of GtrB, a glucose-specific PI-GT from Synechocystis, showing a tetramer in which each protomer contributes two helices to a membrane-spanning bundle. The active site is 15 angstrom from the membrane, raising the question of how water-soluble and membrane-embedded substrates are brought into apposition for catalysis. A conserved juxtamembrane domain harbours disease mutations, which compromised activity in GtrB in vitro and in human DPM1 tested in zebrafish. We hypothesize a role of this domain in shielding the polyisoprenyl-phosphate for transport to the active site. Our results reveal the basis of PI-GT function, and provide a potential molecular explanation for DPM1-related disease. C1 [Ardiccioni, Chiara; Tomasek, David; Mancia, Filippo] Columbia Univ, Dept Physiol & Cellular Biophys, New York, NY 10032 USA. [Clarke, Oliver B.; Shapiro, Lawrence] Columbia Univ, Dept Biochem & Mol Biophys, 630 W 168th St, New York, NY 10032 USA. [Issa, Habon A.; von Alpen, Desiree C.; Pond, Heather L.; Manzini, M. Chiara] George Washington Univ, Dept Physiol & Pharmacol, Washington, DC 20037 USA. [Issa, Habon A.; von Alpen, Desiree C.; Pond, Heather L.; Manzini, M. Chiara] George Washington Univ, Dept Integrat Syst Biol, Washington, DC 20037 USA. [Banerjee, Surajit; Rajashankar, Kanagalaghatta R.] Cornell Univ, Argonne Natl Lab, NE CAT, Argonne, IL 60439 USA. [Banerjee, Surajit; Rajashankar, Kanagalaghatta R.] Cornell Univ, Argonne Natl Lab, Dept Chem & Chem Biol, Argonne, IL 60439 USA. [Liu, Qun] Brookhaven Natl Lab, New York Struct Biol Ctr, Beamlines X4, Upton, NY 11973 USA. [Guan, Ziqiang; Li, Chijun] Duke Univ, Med Ctr, Dept Biochem, Durham, NC 27710 USA. [Kloss, Brian; Bruni, Renato] New York Struct Biol Ctr, New York Consortium Membrane Prot Struct, New York, NY 10027 USA. [Kloppmann, Edda; Rost, Burkhard] Dept Informat Bioinformat & Computat Biol, D-85748 Garching, Germany. [Kloppmann, Edda; Rost, Burkhard] TUM, Inst Adv Study TUM IAS, D-85748 Garching, Germany. RP Mancia, F (reprint author), Columbia Univ, Dept Physiol & Cellular Biophys, New York, NY 10032 USA. EM fm123@cumc.columbia.edu OI Banerjee, Surajit/0000-0002-9414-7163; Manzini, M. Chiara/0000-0001-7175-1096 FU NIH-NIGMS [P41 GM103403, R01 GM111980]; NIH-NIGMS initiative [U54 GM095315]; Muscular Dystrophy Association; March of Dimes; Fondazione Marche/ISSNAF Post-Doctoral Fellowship; Charles H. Revson Senior fellowship FX Crystallographic data for this study were measured at beamlines X4A and X4C, of the National Synchrotron Light Source and the NE-CAT beamlines 24ID-C and E (supported by NIH-NIGMS grant P41 GM103403) at the Advanced Photon Source. This work was supported by an NIH-NIGMS initiative to the New York Consortium on Membrane Protein Structure (NYCOMPS; U54 GM095315) and by NIH-NIGMS grant R01 GM111980 to F.M., and Research Grants from the Muscular Dystrophy Association and the March of Dimes to M.C.M., C.A. was supported by a Fondazione Marche/ISSNAF Post-Doctoral Fellowship. O.B.C. was supported by a Charles H. Revson Senior fellowship. We thank Wayne A. Hendrickson for his leadership of NYCOMPS and both he and Alexander Sobolevsky for useful comments and suggestions, Naresh Verma for helpful advice, Leora Hamberger for her assistance running the Mancia Lab, and Adriana Nemes, Richard Axel and the Axel laboratory for generously providing help with functional experiments. NR 48 TC 3 Z9 3 U1 4 U2 16 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD JAN PY 2016 VL 7 AR 10175 DI 10.1038/ncomms10175 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DC2AM UT WOS:000369019600002 PM 26729507 ER PT J AU Ben-Shahar, Y Scotognella, F Kriegel, I Moretti, L Cerullo, G Rabani, E Banin, U AF Ben-Shahar, Yuval Scotognella, Francesco Kriegel, Ilka Moretti, Luca Cerullo, Giulio Rabani, Eran Banin, Uri TI Optimal metal domain size for photocatalysis with hybrid semiconductor-metal nanorods SO NATURE COMMUNICATIONS LA English DT Article ID HYDROGEN EVOLUTION REACTION; FERMI-LEVEL EQUILIBRATION; GOLD NANOPARTICLES; CATALYTIC-ACTIVITY; ELECTRON-TRANSFER; RECENT PROGRESS; PARTICLE-SIZE; QUANTUM RODS; CDS-PT; NANOCRYSTALS AB Semiconductor-metal hybrid nanostructures offer a highly controllable platform for light-induced charge separation, with direct relevance for their implementation in photocatalysis. Advances in the synthesis allow for control over the size, shape and morphology, providing tunability of the optical and electronic properties. A critical determining factor of the photocatalytic cycle is the metal domain characteristics and in particular its size, a subject that lacks deep understanding. Here, using a well-defined model system of cadmium sulfide-gold nanorods, we address the effect of the gold tip size on the photocatalytic function, including the charge transfer dynamics and hydrogen production efficiency. A combination of transient absorption, hydrogen evolution kinetics and theoretical modelling reveal a non-monotonic behaviour with size of the gold tip, leading to an optimal metal domain size for the most efficient photocatalysis. We show that this results from the size-dependent interplay of the metal domain charging, the relative band-alignments, and the resulting kinetics. C1 [Ben-Shahar, Yuval; Banin, Uri] Hebrew Univ Jerusalem, Inst Chem, Edmond Safra Campus Givat Ram, IL-91904 Jerusalem, Israel. [Ben-Shahar, Yuval; Banin, Uri] Hebrew Univ Jerusalem, Ctr Nanosci & Nanotechnol, Edmond Safra Campus Givat Ram, IL-91904 Jerusalem, Israel. [Scotognella, Francesco; Kriegel, Ilka; Moretti, Luca; Cerullo, Giulio] Politecn Milan, CNR, IFN, Dipartimento Fis, I-20133 Milan, Italy. [Rabani, Eran] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Rabani, Eran] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Rabani, Eran] Tel Aviv Univ, Sackler Inst Computat Mol & Mat Sci, IL-69978 Tel Aviv, Israel. RP Banin, U (reprint author), Hebrew Univ Jerusalem, Inst Chem, Edmond Safra Campus Givat Ram, IL-91904 Jerusalem, Israel.; Banin, U (reprint author), Hebrew Univ Jerusalem, Ctr Nanosci & Nanotechnol, Edmond Safra Campus Givat Ram, IL-91904 Jerusalem, Israel.; Cerullo, G (reprint author), Politecn Milan, CNR, IFN, Dipartimento Fis, I-20133 Milan, Italy.; Rabani, E (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Rabani, E (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.; Rabani, E (reprint author), Tel Aviv Univ, Sackler Inst Computat Mol & Mat Sci, IL-69978 Tel Aviv, Israel. EM Giulio.Cerullo@polimi.it; Eran.Rabani@Berkeley.edu; Uri.Banin@mail.huji.ac.il OI Banin, Uri/0000-0003-1698-2128 FU Israel Science Foundation [1560/13]; Ministry of Science, Technology and Space, Israel; Directorate General for Political and Security Affairs of the Ministry of Foreign Affairs, Italy; EC under Graphene Flagship [CNECT-ICT-604391]; Camber Scholarship FX We thank Dr Vitaly Gutkin from the Unit for Nanocharacterization at the Hebrew University for assistance in the X-ray photoelectron spectroscopy measurements. The research leading to these results has received funding from The Israel Science Foundation (grant no. 1560/13) and the Ministry of Science, Technology and Space, Israel & the Directorate General for Political and Security Affairs of the Ministry of Foreign Affairs, Italy. U.B. thanks the Alfred & Erica Larisch memorial chair. G.C. acknowledges support by the EC under Graphene Flagship (contract no. CNECT-ICT-604391). Y.B.S. acknowledges support by the Ministry of Science, Technology and Space, Israel & the Camber Scholarship. NR 40 TC 21 Z9 21 U1 52 U2 139 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD JAN PY 2016 VL 7 AR 10413 DI 10.1038/ncomms10413 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DC2BP UT WOS:000369022500004 PM 26783194 ER PT J AU Cao, YW Liu, XR Kareev, M Choudhury, D Middey, S Meyers, D Kim, JW Ryan, PJ Freeland, JW Chakhalian, J AF Cao, Yanwei Liu, Xiaoran Kareev, M. Choudhury, D. Middey, S. Meyers, D. Kim, J. -W. Ryan, P. J. Freeland, J. W. Chakhalian, J. TI Engineered Mott ground state in a LaTiO3+delta/LaNiO3 heterostructure SO NATURE COMMUNICATIONS LA English DT Article ID TRANSITION-METAL OXIDES; ORBITAL PHYSICS; INTERFACES; SPECTRA; ELECTRONICS; EDGES; FILMS; TI AB In pursuit of creating cuprate-like electronic and orbital structures, artificial heterostructures based on LaNiO3 have inspired a wealth of exciting experimental and theoretical results. However, to date there is a very limited experimental understanding of the electronic and orbital states emerging from interfacial charge transfer and their connections to the modified band structure at the interface. Towards this goal, we have synthesized a prototypical superlattice composed of a correlated metal LaNiO3 and a doped Mott insulator LaTiO3+delta, and investigated its electronic structure by resonant X-ray absorption spectroscopy combined with X-ray photoemission spectroscopy, electrical transport and theory calculations. The heterostructure exhibits interfacial charge transfer from Ti to Ni sites, giving rise to an insulating ground state with orbital polarization and e(g) orbital band splitting. Our findings demonstrate how the control over charge at the interface can be effectively used to create exotic electronic, orbital and spin states. C1 [Cao, Yanwei; Liu, Xiaoran; Kareev, M.; Choudhury, D.; Middey, S.; Meyers, D.; Chakhalian, J.] Univ Arkansas, Dept Phys, Fayetteville, AR 72701 USA. [Choudhury, D.] Indian Inst Technol, Dept Phys, Kharagpur 721302, W Bengal, India. [Kim, J. -W.; Ryan, P. J.; Freeland, J. W.] Argonne Natl Lab, Adv Photon Source, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Cao, YW (reprint author), Univ Arkansas, Dept Phys, Fayetteville, AR 72701 USA. EM yc003@uark.edu RI Chakhalian, Jak/F-2274-2015; Middey, Srimanta/D-9580-2013; Choudhury, Debraj/B-3615-2013 OI Middey, Srimanta/0000-0001-5893-0946; FU Department of Energy [DE-SC0012375]; Gordon and Betty Moore Foundation EPiQS Initiative [GBMF4534]; DOD-ARO [0402-17291]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX We acknowledge numerous fruitful discussions with Andrew Millis and Hanghui Chen. J.C. and X.L. were supported by the Department of Energy grant DE-SC0012375 for synchrotron work at the Advanced Photon Source and material synthesis. D.M. was primarily supported by the Gordon and Betty Moore Foundation EPiQS Initiative through grant number GBMF4534. Y.C. and S.M. were supported by the DOD-ARO under grant number 0402-17291. 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 number DE-AC02-06CH11357. NR 61 TC 10 Z9 10 U1 18 U2 43 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD JAN PY 2016 VL 7 AR 10418 DI 10.1038/ncomms10418 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DC2BQ UT WOS:000369022600001 PM 26791402 ER PT J AU Chen, K Kapadia, R Harker, A Desai, S Kang, JS Chuang, S Tosun, M Sutter-Fella, CM Tsang, M Zeng, YP Kiriya, D Hazra, J Madhvapathy, SR Hettick, M Chen, YZ Mastandrea, J Amani, M Cabrini, S Chueh, YL Ager, JW Chrzan, DC Javey, A AF Chen, Kevin Kapadia, Rehan Harker, Audrey Desai, Sujay Kang, Jeong Seuk Chuang, Steven Tosun, Mahmut Sutter-Fella, Carolin M. Tsang, Michael Zeng, Yuping Kiriya, Daisuke Hazra, Jubin Madhvapathy, Surabhi Rao Hettick, Mark Chen, Yu-Ze Mastandrea, James Amani, Matin Cabrini, Stefano Chueh, Yu-Lun Ager, Joel W., III Chrzan, Daryl C. Javey, Ali TI Direct growth of single-crystalline III-V semiconductors on amorphous substrates SO NATURE COMMUNICATIONS LA English DT Article ID LIGHT-EMITTING-DIODES; BAND-TAIL PARAMETER; INTEGRATED-CIRCUITS; INDIUM-PHOSPHIDE; INP; NANOWIRES; GAAS; PHOTOVOLTAICS; TRANSISTORS; DEVICES AB The III-V compound semiconductors exhibit superb electronic and optoelectronic properties. Traditionally, closely lattice-matched epitaxial substrates have been required for the growth of high-quality single-crystal III-V thin films and patterned microstructures. To remove this materials constraint, here we introduce a growth mode that enables direct writing of single-crystalline III-V's on amorphous substrates, thus further expanding their utility for various applications. The process utilizes templated liquid-phase crystal growth that results in user-tunable, patterned micro and nanostructures of single-crystalline III-V's of up to tens of micrometres in lateral dimensions. InP is chosen as a model material system owing to its technological importance. The patterned InP single crystals are configured as high-performance transistors and photodetectors directly on amorphous SiO2 growth substrates, with performance matching state-of-the-art epitaxially grown devices. The work presents an important advance towards universal integration of III-V's on application-specific substrates by direct growth. C1 [Chen, Kevin; Kapadia, Rehan; Desai, Sujay; Kang, Jeong Seuk; Chuang, Steven; Tosun, Mahmut; Sutter-Fella, Carolin M.; Tsang, Michael; Zeng, Yuping; Kiriya, Daisuke; Madhvapathy, Surabhi Rao; Hettick, Mark; Amani, Matin; Javey, Ali] Univ Calif Berkeley, Dept Elect Engn & Comp Sci, Berkeley, CA 94720 USA. [Chen, Kevin; Kapadia, Rehan; Harker, Audrey; Desai, Sujay; Kang, Jeong Seuk; Chuang, Steven; Tosun, Mahmut; Sutter-Fella, Carolin M.; Tsang, Michael; Zeng, Yuping; Kiriya, Daisuke; Madhvapathy, Surabhi Rao; Hettick, Mark; Mastandrea, James; Amani, Matin; Ager, Joel W., III; Chrzan, Daryl C.; Javey, Ali] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Harker, Audrey] Univ Calif Berkeley, Dept Chem Engn, Berkeley, CA 94720 USA. [Hazra, Jubin] Univ So Calif, Dept Elect Engn, Los Angeles, CA 90089 USA. [Chen, Yu-Ze; Chueh, Yu-Lun] Natl Tsing Hua Univ, Dept Mat Sci & Engn, Hsinchu 30013, Taiwan. [Mastandrea, James; Chrzan, Daryl C.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Cabrini, Stefano] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. RP Javey, A (reprint author), Univ Calif Berkeley, Dept Elect Engn & Comp Sci, Berkeley, CA 94720 USA.; Javey, A (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM ajavey@berkeley.edu RI Chueh, Yu-Lun/E-2053-2013; OI Chueh, Yu-Lun/0000-0002-0155-9987; Sutter-Fella, Carolin/0000-0002-7769-0869 FU Electronic Materials Program - Office of Science, Office of Basic Energy Sciences, Material Sciences and Engineering Division of the U.S. Department of Energy [DE-AC02-05CH11231]; Molecular Foundry [DE-AC02-05CH11231] FX This work was supported by the Electronic Materials Program, funded by the Director, Office of Science, Office of Basic Energy Sciences, Material Sciences and Engineering Division of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. X-ray diffraction and cross-sectional SEM imaging were performed at The Molecular Foundry under Contract No. DE-AC02-05CH11231. We thank J. Bullock, D.-H. Lien, H. Ota and M. Zheng for their help. NR 35 TC 2 Z9 2 U1 20 U2 55 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD JAN PY 2016 VL 7 AR 10502 DI 10.1038/ncomms10502 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DC2CH UT WOS:000369024300001 PM 26813257 ER PT J AU Cho, KR Kim, YY Yang, PC Cai, W Pan, HH Kulak, AN Lau, JL Kulshreshtha, P Armes, SP Meldrum, FC De Yoreo, JJ AF Cho, Kang Rae Kim, Yi-Yeoun Yang, Pengcheng Cai, Wei Pan, Haihua Kulak, Alexander N. Lau, Jolene L. Kulshreshtha, Prashant Armes, Steven P. Meldrum, Fiona C. De Yoreo, James J. TI Direct observation of mineral-organic composite formation reveals occlusion mechanism SO NATURE COMMUNICATIONS LA English DT Article ID CALCITE SINGLE-CRYSTALS; GROWTH; NANOPARTICLES; HYDROGELS; PROTEINS; KINETICS; PARTICLE; DESIGN AB Manipulation of inorganic materials with organic macromolecules enables organisms to create biominerals such as bones and seashells, where occlusion of biomacromolecules within individual crystals generates superior mechanical properties. Current understanding of this process largely comes from studying the entrapment of micron-size particles in cooling melts. Here, by investigating micelle incorporation in calcite with atomic force microscopy and micromechanical simulations, we show that different mechanisms govern nanoscale occlusion. By simultaneously visualizing the micelles and propagating step edges, we demonstrate that the micelles experience significant compression during occlusion, which is accompanied by cavity formation. This generates local lattice strain, leading to enhanced mechanical properties. These results give new insight into the formation of occlusions in natural and synthetic crystals, and will facilitate the synthesis of multifunctional nanocomposite crystals. C1 [Cho, Kang Rae; Pan, Haihua; Lau, Jolene L.; Kulshreshtha, Prashant; De Yoreo, James J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Cho, Kang Rae] Lawrence Livermore Natl Lab, Biosci & Biotechnol Div, Phys & Life Sci Directorate, Livermore, CA 94550 USA. [Kim, Yi-Yeoun; Kulak, Alexander N.; Meldrum, Fiona C.] Univ Leeds, Sch Chem, Leeds LS2 9JT, W Yorkshire, England. [Yang, Pengcheng; Armes, Steven P.] Univ Sheffield, Dept Chem, Brook Hill, Sheffield S3 7HF, S Yorkshire, England. [Cai, Wei] Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA. [Pan, Haihua] Zhejiang Univ, Dept Chem, Hangzhou 310027, Zhejiang, Peoples R China. [De Yoreo, James J.] Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99352 USA. RP Cho, KR; De Yoreo, JJ (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.; Cho, KR (reprint author), Lawrence Livermore Natl Lab, Biosci & Biotechnol Div, Phys & Life Sci Directorate, Livermore, CA 94550 USA.; Meldrum, FC (reprint author), Univ Leeds, Sch Chem, Leeds LS2 9JT, W Yorkshire, England.; De Yoreo, JJ (reprint author), Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99352 USA. EM kangraecho@lbl.gov; F.Meldrum@leeds.ac.uk; james.deyoreo@pnnl.gov FU US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences at Lawrence Berkeley National Laboratory (LBNL) [DE-AC02-05CH11231]; Pacific Northwest National Laboratory (PNNL) [DE-AC05-76RL01830]; National Institutes of Health [DC011614]; Postdoctoral Program at Lawrence Livermore National Laboratory - US Department of Energy [DE-AC52-07NA27344]; Engineering and Physical Sciences Research Council (EPSRC) [EP/G00868X/1, EP/K006304/1, EP/J018589/1]; EPSRC Leadership Fellowship [EP/H005374/1]; EPSRC [EP/J018589/1, EP/K006290/1]; ERC Advanced Investigator grant [PISA 320372] FX We thank Drs Qiaona Hu and Raymond Friddle for help with the AFM experimental setup, Dr Debin Wang for help with the AFM analysis software, Drs Dominik Ziegler and Paul Ashby for discussion about AFM and Matthew Rames for help with editing the manuscript. Research on micelle incorporation and deformation was performed under the auspices of the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences at Lawrence Berkeley National Laboratory (LBNL) under contract DE-AC02-05CH11231 and the Pacific Northwest National Laboratory (PNNL), which is operated by Battelle under Contract DE-AC05-76RL01830. Analysis of solution micelle formation was supported by grant DC011614 from the National Institutes of Health. AFM and DLS measurements were performed at the Molecular Foundry, a National User Facility operated by LBNL on behalf of the US Department of Energy, Office of Basic Energy Sciences. K.R.C. acknowledges support from the Postdoctoral Program at Lawrence Livermore National Laboratory, which is operated for the US Department of Energy under Contract DE-AC52-07NA27344. We thank the Engineering and Physical Sciences Research Council (EPSRC) for financial support via grants EP/G00868X/1 and EP/K006304/1 (A.K. and F.C.M.) and EP/J018589/1 (Y-Y.K. and F.C.M.). This work was also supported by an EPSRC Leadership Fellowship (EP/H005374/1; F.C.M. and Y.Y.K.). S.P.A. acknowledges support from EPSRC (EP/K006290/1 and EP/J018589/1) and also a 5-year ERC Advanced Investigator grant (PISA 320372). NR 27 TC 17 Z9 17 U1 18 U2 70 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD JAN PY 2016 VL 7 AR 10187 DI 10.1038/ncomms10187 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DC2ES UT WOS:000369030600001 ER PT J AU Couradeau, E Karaoz, U Lim, HC da Rocha, UN Northen, T Brodie, E Garcia-Pichel, F AF Couradeau, Estelle Karaoz, Ulas Lim, Hsiao Chien da Rocha, Ulisses Nunes Northen, Trent Brodie, Eoin Garcia-Pichel, Ferran TI Bacteria increase arid-land soil surface temperature through the production of sunscreens SO NATURE COMMUNICATIONS LA English DT Article ID COLORADO PLATEAU; CLIMATE-CHANGE; DESERT CRUSTS; ALBEDO; CYANOBACTERIA; COMMUNITIES; EXOPOLYSACCHARIDES; DESERTIFICATION; SCYTONEMIN; FEEDBACKS AB Soil surface temperature, an important driver of terrestrial biogeochemical processes, depends strongly on soil albedo, which can be significantly modified by factors such as plant cover. In sparsely vegetated lands, the soil surface can be colonized by photosynthetic microbes that build biocrust communities. Here we use concurrent physical, biochemical and microbiological analyses to show that mature biocrusts can increase surface soil temperature by as much as 10 degrees C through the accumulation of large quantities of a secondary metabolite, the microbial sunscreen scytonemin, produced by a group of late-successional cyanobacteria. Scytonemin accumulation decreases soil albedo significantly. Such localized warming has apparent and immediate consequences for the soil microbiome, inducing the replacement of thermosensitive bacterial species with more thermotolerant forms. These results reveal that not only vegetation but also microorganisms are a factor in modifying terrestrial albedo, potentially impacting biosphere feedbacks on past and future climate, and call for a direct assessment of such effects at larger scales. C1 [Couradeau, Estelle; Garcia-Pichel, Ferran] Arizona State Univ, Sch Life Sci, Tempe, AZ 85287 USA. [Karaoz, Ulas; Lim, Hsiao Chien; da Rocha, Ulisses Nunes; Brodie, Eoin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Earth & Environm Sci, Berkeley, CA 94720 USA. [Northen, Trent; Garcia-Pichel, Ferran] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Genom & Syst Biol, Berkeley, CA 94720 USA. [Brodie, Eoin] Univ Calif Berkeley, Dept Environm Sci Policy & Management, Berkeley, CA 94720 USA. [da Rocha, Ulisses Nunes] Vrij Univ, Dept Mol Cell Physiol, NL-1081 HV Amsterdam, Netherlands. RP Couradeau, E; Garcia-Pichel, F (reprint author), Arizona State Univ, Sch Life Sci, Tempe, AZ 85287 USA.; Garcia-Pichel, F (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Genom & Syst Biol, Berkeley, CA 94720 USA. EM ecourade@asu.edu; Ferran@asu.edu RI Brodie, Eoin/A-7853-2008; Karaoz, Ulas/J-7093-2014; OI Brodie, Eoin/0000-0002-8453-8435; Northen, Trent/0000-0001-8404-3259 FU Department of Energy, Office of Science; National Science Foundation (NSF-Biodiversity Surveys and Inventories); Laboratory Directed Research and Development Program; DOE Early Career Research Program - US Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231]; ASU/LBNL Co-laboratory funds; Marie-Curie postdoctoral stipend from the European Commission FX This work was supported by the Department of Energy, Office of Science and by the National Science Foundation (NSF-Biodiversity Surveys and Inventories) to F.G.-P. Work at Lawrence Berkeley National Laboratory was supported by the Laboratory Directed Research and Development Program, and the DOE Early Career Research Program (to T.R.N.) supported by the US Department of Energy, Office of Science, Office of Biological and Environmental Research, under contract number DE-AC02-05CH11231. E.C. was supported by ASU/LBNL Co-laboratory funds, and by a Marie-Curie postdoctoral stipend from the European Commission (to E.C.). NR 43 TC 10 Z9 10 U1 14 U2 43 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD JAN PY 2016 VL 7 AR 10373 DI 10.1038/ncomms10373 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DC2BL UT WOS:000369022100010 PM 26785770 ER PT J AU Eloe-Fadrosh, EA Paez-Espino, D Jarett, J Dunfield, PF Hedlund, BP Dekas, AE Grasby, SE Brady, AL Dong, HL Briggs, BR Li, WJ Goudeau, D Malmstrom, R Pati, A Pett-Ridge, J Rubin, EM Woyke, T Kyrpides, NC Ivanova, NN AF Eloe-Fadrosh, Emiley A. Paez-Espino, David Jarett, Jessica Dunfield, Peter F. Hedlund, Brian P. Dekas, Anne E. Grasby, Stephen E. Brady, Allyson L. Dong, Hailiang Briggs, Brandon R. Li, Wen-Jun Goudeau, Danielle Malmstrom, Rex Pati, Amrita Pett-Ridge, Jennifer Rubin, Edward M. Woyke, Tanja Kyrpides, Nikos C. Ivanova, Natalia N. TI Global metagenomic survey reveals a new bacterial candidate phylum in geothermal springs SO NATURE COMMUNICATIONS LA English DT Article ID CRISPR-CAS SYSTEMS; MULTIPLE SEQUENCE ALIGNMENT; MIXED MODELS; GREAT-BASIN; HOT-SPRINGS; GENOME; DIVERSITY; EVOLUTION; ARCHAEA; DOMAIN AB Analysis of the increasing wealth of metagenomic data collected from diverse environments can lead to the discovery of novel branches on the tree of life. Here we analyse 5.2 Tb of metagenomic data collected globally to discover a novel bacterial phylum ('Candidatus Kryptonia') found exclusively in high-temperature pH-neutral geothermal springs. This lineage had remained hidden as a taxonomic 'blind spot' because of mismatches in the primers commonly used for ribosomal gene surveys. Genome reconstruction from metagenomic data combined with single-cell genomics results in several high-quality genomes representing four genera from the new phylum. Metabolic reconstruction indicates a heterotrophic lifestyle with conspicuous nutritional deficiencies, suggesting the need for metabolic complementarity with other microbes. Co-occurrence patterns identifies a number of putative partners, including an uncultured Armatimonadetes lineage. The discovery of Kryptonia within previously studied geothermal springs underscores the importance of globally sampled metagenomic data in detection of microbial novelty, and highlights the extraordinary diversity of microbial life still awaiting discovery. C1 [Eloe-Fadrosh, Emiley A.; Paez-Espino, David; Jarett, Jessica; Goudeau, Danielle; Malmstrom, Rex; Pati, Amrita; Rubin, Edward M.; Woyke, Tanja; Kyrpides, Nikos C.; Ivanova, Natalia N.] Joint Genome Inst, Dept Energy, Walnut Creek, CA 94598 USA. [Dunfield, Peter F.] Univ Calgary, Dept Biol Sci, Calgary, AB T2N 1N4, Canada. [Hedlund, Brian P.] Univ Nevada, Sch Life Sci, Las Vegas, NV 89154 USA. [Dekas, Anne E.; Pett-Ridge, Jennifer] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Grasby, Stephen E.] Geol Survey Canada, Calgary, AB T2L 2A7, Canada. [Brady, Allyson L.] McMaster Univ, Sch Geog & Earth Sci, Hamilton, ON L8S 4L8, Canada. [Dong, Hailiang] Miami Univ, Dept Geol & Environm Earth Sci, Oxford, OH 45056 USA. [Briggs, Brandon R.] Univ Alaska Anchorage, Dept Biol Sci, Anchorage, AK 99508 USA. [Li, Wen-Jun] Sun Yat Sen Univ, Sch Life Sci, Guangzhou 510275, Guangdong, Peoples R China. [Rubin, Edward M.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Ivanova, NN (reprint author), Joint Genome Inst, Dept Energy, Walnut Creek, CA 94598 USA. EM nnivanova@lbl.gov RI Kyrpides, Nikos/A-6305-2014; OI Kyrpides, Nikos/0000-0002-6131-0462; Grasby, Stephen/0000-0002-3910-4443; Ivanova, Natalia/0000-0002-5802-9485 FU DOE Office of Science User Facility [DE-AC02-05CH11231]; Office of Science of the US Department of Energy [DE-AC02-05CH11231]; US Department of Energy (DOE) [DE-EE-0000716]; US Department of Energy Joint Genome Institute [CSP-182]; NASA Exobiology grant [EXO-NNX11AR78G]; US National Science Foundation [OISE 0968421]; Key Project of International Cooperation by the Chinese Ministry of Science and Technology (MOST) [2013DFA31980]; Genome Canada; Genome Alberta; Genome BC; Government of Alberta (GC) [1203]; DOE [DE-AC52-07NA27344]; Lawrence Fellowship FX We thank the DOE JGI production sequencing, IMG and Genomes OnLine Database teams for their support, along with Steven Quake for metagenomic sequencing and assembly of the Jinze and Gongxiaoshe samples. We thank BC Parks and the Ktunaxa Nation for their cooperation on the Dewar Creek spring. This work was conducted by the US Department of Energy Joint Genome Institute, a DOE Office of Science User Facility, under Contract No. DE-AC02-05CH11231 and used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. This work was also supported by the US Department of Energy (DOE) grant DE-EE-0000716; the US Department of Energy Joint Genome Institute (CSP-182); NASA Exobiology grant EXO-NNX11AR78G; the US National Science Foundation grant OISE 0968421; Key Project of International Cooperation by the Chinese Ministry of Science and Technology (MOST, 2013DFA31980); B.P.H. acknowledges generous support from Greg Fullmer through the UNLV Foundation. Metagenome analysis of Dewar Creek was supported in part by funding from Genome Canada, Genome Alberta, Genome BC and the Government of Alberta (GC Grant 1203). Work at LLNL was conducted under the auspices of DOE Contract DE-AC52-07NA27344 and supported by a Lawrence Fellowship to A.E.D. NR 74 TC 10 Z9 10 U1 6 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 JAN PY 2016 VL 7 AR 10476 DI 10.1038/ncomms10476 PG 10 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DC2AJ UT WOS:000369019300004 PM 26814032 ER PT J AU Liu, YH Konik, RM Rice, TM Zhang, FC AF Liu, Ye-Hua Konik, Robert M. Rice, T. M. Zhang, Fu-Chun TI Giant phonon anomaly associated with superconducting fluctuations in the pseudogap phase of cuprates SO NATURE COMMUNICATIONS LA English DT Article ID HUBBARD-MODEL; YBA2CU4O8; ORDER; ONSET; STATE AB The pseudogap in underdoped cuprates leads to significant changes in the electronic structure, and was later found to be accompanied by anomalous fluctuations of superconductivity and certain lattice phonons. Here we propose that the Fermi surface breakup due to the pseudogap, leads to a breakup of the pairing order into two weakly coupled sub-band amplitudes, and a concomitant low energy Leggett mode due to phase fluctuations between them. This increases the temperature range of superconducting fluctuations containing an overdamped Leggett mode. In this range inter-sub-band phonons show strong damping due to resonant scattering into an intermediate state with a pair of overdamped Leggett modes. In the ordered state, the Leggett mode develops a finite energy, changing the anomalous phonon damping into an anomaly in the dispersion. This proposal explains the intrinsic connection between the anomalous pseudogap phase, enhanced superconducting fluctuations and giant anomalies in the phonon spectra. C1 [Liu, Ye-Hua; Rice, T. M.] Swiss Fed Inst Technol, Theoret Phys, CH-8093 Zurich, Switzerland. [Konik, Robert M.; Rice, T. M.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Zhang, Fu-Chun] Zhejiang Univ, Dept Phys, Hangzhou 310027, Zhejiang, Peoples R China. [Zhang, Fu-Chun] Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China. RP Rice, TM (reprint author), Swiss Fed Inst Technol, Theoret Phys, CH-8093 Zurich, Switzerland.; Rice, TM (reprint author), Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA.; Zhang, FC (reprint author), Zhejiang Univ, Dept Phys, Hangzhou 310027, Zhejiang, Peoples R China.; Zhang, FC (reprint author), Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China. EM rice@phys.ethz.ch; fuchun@hku.hk RI Konik, Robert/L-8076-2016 OI Konik, Robert/0000-0003-1209-6890 FU ERC Advanced Grant SIMCOFE; US DOE [DE-AC02-98 CH 10886]; NSFC [11274269]; National Basic Research Program of China [2014CB921203] FX We would like to acknowledge Manfred Sigrist, Alexei Tsvelik, Johan Chang, Wei-Qiang Chen, Jan Gukelberger, Dirk Manske, Mathieu Le Tacon, Matthias Troyer, Lei Wang, Shizhong Zhang and Yi Zhou for helpful discussions. Y.-H.L. is supported by ERC Advanced Grant SIMCOFE. R.M.K. and visits to Brookhaven Natl. Lab. by Y.-H.L. and T.M.R. are supported by the US DOE under contract number DE-AC02-98 CH 10886. F.-C.Z. is partly supported by NSFC grant 11274269 and National Basic Research Program of China (No. 2014CB921203). NR 41 TC 3 Z9 3 U1 6 U2 18 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD JAN PY 2016 VL 7 AR 10378 DI 10.1038/ncomms10378 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DC2BL UT WOS:000369022100015 PM 26785835 ER PT J AU Shekhawat, A Ritchie, RO AF Shekhawat, Ashivni Ritchie, Robert O. TI Toughness and strength of nanocrystalline graphene SO NATURE COMMUNICATIONS LA English DT Article ID POLYCRYSTALLINE GRAPHENE; STATISTICAL-MODEL; GRAIN-BOUNDARIES; FRACTURE; SIZE; FAILURE; NANOINDENTATION; HYDROCARBONS; MEMBRANES; CLEAVAGE AB Pristine monocrystalline graphene is claimed to be the strongest material known with remarkable mechanical and electrical properties. However, graphene made with scalable fabrication techniques is polycrystalline and contains inherent nanoscale line and point defects-grain boundaries and grain-boundary triple junctions-that lead to significant statistical fluctuations in toughness and strength. These fluctuations become particularly pronounced for nanocrystalline graphene where the density of defects is high. Here we use large-scale simulation and continuum modelling to show that the statistical variation in toughness and strength can be understood with 'weakest-link' statistics. We develop the first statistical theory of toughness in polycrystalline graphene, and elucidate the nanoscale origins of the grain-size dependence of its strength and toughness. Our results should lead to more reliable graphene device design, and provide a framework to interpret experimental results in a broad class of two-dimensional materials. C1 [Shekhawat, Ashivni; Ritchie, Robert O.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Shekhawat, Ashivni; Ritchie, Robert O.] Univ Calif Berkeley, Dept Mat Sci & Engn, 324 Hearst Mem Min Bldg,MC 1760, Berkeley, CA 94720 USA. [Shekhawat, Ashivni] Miller Inst Basic Res Sci, Berkeley, CA 94720 USA. RP Shekhawat, A; Ritchie, RO (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Shekhawat, A; Ritchie, RO (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, 324 Hearst Mem Min Bldg,MC 1760, Berkeley, CA 94720 USA.; Shekhawat, A (reprint author), Miller Inst Basic Res Sci, Berkeley, CA 94720 USA. EM shekhawat.ashivni@gmail.com; roritchie@lbl.gov RI Ritchie, Robert/A-8066-2008 OI Ritchie, Robert/0000-0002-0501-6998 FU Mechanical Behaviour of Materials Program at the Lawrence Berkeley National Laboratory - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division [KC13, DE-AC02-05CH11231]; Miller Institute for Basic Research in Science, at the University of California, Berkeley FX This work was supported by the Mechanical Behaviour of Materials Program (KC13) at the Lawrence Berkeley National Laboratory, funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract No. DE-AC02-05CH11231. A.S. acknowledges financial support from the Miller Institute for Basic Research in Science, at the University of California, Berkeley, in the form of a Miller Research Fellowship. NR 61 TC 9 Z9 9 U1 25 U2 57 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD JAN PY 2016 VL 7 AR 10546 DI 10.1038/ncomms10546 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DC2CR UT WOS:000369025300002 PM 26817712 ER PT J AU Shih, PM Occhialini, A Cameron, JC Andralojc, PJ Parry, MAJ Kerfeld, CA AF Shih, Patrick M. Occhialini, Alessandro Cameron, Jeffrey C. Andralojc, P. John Parry, Martin A. J. Kerfeld, Cheryl A. TI Biochemical characterization of predicted Precambrian RuBisCO SO NATURE COMMUNICATIONS LA English DT Article ID CO2 CONCENTRATING MECHANISMS; BISPHOSPHATE CARBOXYLASE OXYGENASE; SUBSTRATE-SPECIFICITY FACTOR; RIBULOSE-1,5-BISPHOSPHATE CARBOXYLASE; MAXIMUM-LIKELIHOOD; ATMOSPHERIC CO2; CARBON-DIOXIDE; EVOLUTION; PROTEINS; PLANTS AB The antiquity and global abundance of the enzyme, RuBisCO, attests to the crucial and longstanding role it has played in the biogeochemical cycles of Earth over billions of years. The counterproductive oxygenase activity of RuBisCO has persisted over billions of years of evolution, despite its competition with the carboxylase activity necessary for carbon fixation, yet hypotheses regarding the selective pressures governing RuBisCO evolution have been limited to speculation. Here we report the resurrection and biochemical characterization of ancestral RuBisCOs, dating back to over one billion years ago (Gyr ago). Our findings provide an ancient point of reference revealing divergent evolutionary paths taken by eukaryotic homologues towards improved specificity for CO2, versus the evolutionary emphasis on increased rates of carboxylation observed in bacterial homologues. Consistent with these distinctions, in vivo analysis reveals the propensity of ancestral RuBisCO to be encapsulated into modern-day carboxysomes, bacterial organelles central to the cyanobacterial CO2 concentrating mechanism. C1 [Shih, Patrick M.; Cameron, Jeffrey C.; Kerfeld, Cheryl A.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA. [Occhialini, Alessandro; Andralojc, P. John; Parry, Martin A. J.] Rothamsted Res, Dept Plant Biol & Crop Sci, Harpenden AL5 2JQ, Herts, England. [Parry, Martin A. J.] Univ Lancaster, Lancaster Environm Ctr, Lancaster, England. [Kerfeld, Cheryl A.] Michigan State Univ, DOE Plant Res Labs, Dept Biochem & Mol Biol, E Lansing, MI USA. [Kerfeld, Cheryl A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Shih, Patrick M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Berkeley, CA 94720 USA. RP Shih, PM; Kerfeld, CA (reprint author), Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA.; Kerfeld, CA (reprint author), Michigan State Univ, DOE Plant Res Labs, Dept Biochem & Mol Biol, E Lansing, MI USA.; Kerfeld, CA (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.; Shih, PM (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Berkeley, CA 94720 USA. EM pmshih@gmail.com; ckerfeld@lbl.gov OI Parry, Martin/0000-0002-4477-672X FU NSF [MCB0851054, EF 1105897]; ARPA-E [DE-0000200]; BBSRC 20:20 Wheat Institute Strategic Program (BBSRC) [BB/J/00426X/1 20:20 Wheat]; BBSRC [BB/I002545/1, BB/I017372/1, BB/1024488/1] FX We thank the Hayer-Hartl Lab for providing the pBAD33ES/EL vector. We thank Dr Kathleen Scott for providing the pET101/D-TOPO MIT9313 cbbL/S vector for expressing the Prochlorococcus RuBisCO in E. coli. P.M.S., J.C.C. and C.A.K. were supported by the NSF (MCB0851054, C.A.K. and P.M.S.; EF 1105897, C.A.K. and J.C.C.) and ARPA-E DE-0000200. A.O., P.J.A. and M.A.J.P. are supported by the BBSRC 20:20 Wheat Institute Strategic Program (BBSRC BB/J/00426X/1 20:20 Wheat) and BBSRC BB/I002545/1, BB/I017372/1. P.J.A., M.A.J.P. and A.O. acknowledge support through BBSRC BB/1024488/1. NR 63 TC 5 Z9 5 U1 4 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 JAN PY 2016 VL 7 AR 10382 DI 10.1038/ncomms10382 PG 11 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DC2AI UT WOS:000369019200001 PM 26790750 ER PT J AU Shuai, M Klittnick, A Shen, Y Smith, GP Tuchband, MR Zhu, C Petschek, RG Mertelj, A Lisjak, D Copic, M Maclennan, JE Glaser, MA Clark, NA AF Shuai, M. Klittnick, A. Shen, Y. Smith, G. P. Tuchband, M. R. Zhu, C. Petschek, R. G. Mertelj, A. Lisjak, D. Copic, M. Maclennan, J. E. Glaser, M. A. Clark, N. A. TI Spontaneous liquid crystal and ferromagnetic ordering of colloidal magnetic nanoplates SO NATURE COMMUNICATIONS LA English DT Article ID NEMATIC-ISOTROPIC TRANSITION; SUSPENSIONS; PLATELETS; PARTICLES; SYSTEMS; FLUID; PHASE; FERROFLUIDS; STABILITY; DIPOLAR AB Ferrofluids are familiar as colloidal suspensions of ferromagnetic nanoparticles in aqueous or organic solvents. The dispersed particles are randomly oriented but their moments become aligned if a magnetic field is applied, producing a variety of exotic and useful magnetomechanical effects. A longstanding interest and challenge has been to make such suspensions macroscopically ferromagnetic, that is having uniform magnetic alignment in the absence of a field. Here we report a fluid suspension of magnetic nanoplates that spontaneously aligns into an equilibrium nematic liquid crystal phase that is also macroscopically ferromagnetic. Its zero-field magnetization produces distinctive magnetic self-interaction effects, including liquid crystal textures of fluid block domains arranged in closed flux loops, and makes this phase highly sensitive, with it dramatically changing shape even in the Earth's magnetic field. C1 [Shuai, M.; Klittnick, A.; Shen, Y.; Smith, G. P.; Tuchband, M. R.; Maclennan, J. E.; Glaser, M. A.; Clark, N. A.] Univ Colorado, Dept Phys, Boulder, CO 80309 USA. [Shuai, M.; Klittnick, A.; Shen, Y.; Smith, G. P.; Tuchband, M. R.; Maclennan, J. E.; Glaser, M. A.; Clark, N. A.] Univ Colorado, Soft Mat Res Ctr, Boulder, CO 80309 USA. [Zhu, C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Petschek, R. G.] Case Western Reserve Univ, Dept Phys, Cleveland, OH 44106 USA. [Mertelj, A.; Lisjak, D.; Copic, M.] Jozef Stefan Inst, SI-1000 Ljubljana, Slovenia. [Copic, M.] Univ Ljubljana, Fac Math & Phys, SI-1000 Ljubljana, Slovenia. RP Clark, NA (reprint author), Univ Colorado, Dept Phys, Boulder, CO 80309 USA.; Clark, NA (reprint author), Univ Colorado, Soft Mat Res Ctr, Boulder, CO 80309 USA. EM Noel.Clark@colorado.edu RI Glaser, Matthew/H-2345-2016; Clark, Noel/E-9011-2010; Mertelj, Alenka/C-6209-2011; Lisjak, Darja/Q-7474-2016; OI Glaser, Matthew/0000-0002-8366-5598; Mertelj, Alenka/0000-0002-2766-9121; Lisjak, Darja/0000-0003-4154-4592; Tuchband, Michael/0000-0001-6560-1913 FU Soft Materials Research Center under NSF MRSEC [DMR-0820579, DMR-1420736]; Institute for Complex Adaptive Matter Postdoctoral Fellowship Award [OCG5711B]; Slovenian Research Agency [P1-0192, P2-0089-4]; Office of Science and Office of Basic Energy Sciences of the US Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Soft Materials Research Center under NSF MRSEC Grants DMR-0820579 and DMR-1420736, by the Institute for Complex Adaptive Matter Postdoctoral Fellowship Award OCG5711B and by Slovenian Research Agency Grants P1-0192 and P2-0089-4. The synchrotron X-ray experiments were supported by the Director of the Office of Science and Office of Basic Energy Sciences of the US Department of Energy under Contract No. DE-AC02-05CH11231. NR 37 TC 3 Z9 3 U1 15 U2 47 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD JAN PY 2016 VL 7 AR 10394 DI 10.1038/ncomms10394 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DC2BM UT WOS:000369022200003 PM 26817823 ER PT J AU Vasseur, G Fagot-Revurat, Y Sicot, M Kierren, B Moreau, L Malterre, D Cardenas, L Galeotti, G Lipton-Duffin, J Rosei, F Di Giovannantonio, M Contini, G Le Fevre, P Bertran, F Liang, LB Meunier, V Perepichka, DF AF Vasseur, Guillaume Fagot-Revurat, Yannick Sicot, Muriel Kierren, Bertrand Moreau, Luc Malterre, Daniel Cardenas, Luis Galeotti, Gianluca Lipton-Duffin, Josh Rosei, Federico Di Giovannantonio, Marco Contini, Giorgio Le Fevre, Patrick Bertran, Francois Liang, Liangbo Meunier, Vincent Perepichka, Dmitrii F. TI Quasi one-dimensional band dispersion and surface metallization in long-range ordered polymeric wires SO NATURE COMMUNICATIONS LA English DT Article ID CONFINED ULLMANN POLYMERIZATION; BOTTOM-UP FABRICATION; GRAPHENE NANORIBBONS; ELECTRONIC-STRUCTURE; ORGANOMETALLIC INTERMEDIATE; CONJUGATED POLYMERS; COUPLING REACTION; MOLECULAR WIRES; COINAGE METALS; EVOLUTION AB On-surface covalent self-assembly of organic molecules is a very promising bottom-up approach for producing atomically controlled nanostructures. Due to their highly tuneable properties, these structures may be used as building blocks in electronic carbon-based molecular devices. Following this idea, here we report on the electronic structure of an ordered array of poly(para-phenylene) nanowires produced by surface-catalysed dehalogenative reaction. By scanning tunnelling spectroscopy we follow the quantization of unoccupied molecular states as a function of oligomer length, with Fermi level crossing observed for long chains. Angle-resolved photoelectron spectroscopy reveals a quasi-1D valence band as well as a direct gap of 1.15 eV, as the conduction band is partially filled through adsorption on the surface. Tight-binding modelling and ab initio density functional theory calculations lead to a full description of the band structure, including the gap size and charge transfer mechanisms, highlighting a strong substrate-molecule interaction that drives the system into a metallic behaviour. C1 [Vasseur, Guillaume; Fagot-Revurat, Yannick; Sicot, Muriel; Kierren, Bertrand; Moreau, Luc; Malterre, Daniel] Univ Lorraine, CNRS, Inst Jean Lamour, UMR 7198, BP 70239, F-54506 Vandoeuvre Les Nancy, France. [Cardenas, Luis; Galeotti, Gianluca; Lipton-Duffin, Josh; Rosei, Federico] Inst Natl Rech Sci, Ctr Energie Mat & Telecommun, 1650 Blvd Lionel Boulet, Varennes, PQ J3X 1S2, Canada. [Cardenas, Luis] Inst Rech Catalyse & Environm Lyon, IRCELYON, F-69626 Villeurbanne, France. [Lipton-Duffin, Josh] Queensland Univ Technol, Inst Future Environm, 2 George St, Brisbane, Qld 4001, Australia. [Rosei, Federico] Univ Elect Sci & Technol China, Inst Fundamental & Frontier Sci, Chengdu 610054, Peoples R China. [Di Giovannantonio, Marco; Contini, Giorgio] CNR, Inst Struttura Mat, Via Fosso del Cavaliere 100, I-00133 Rome, Italy. [Contini, Giorgio] Univ Roma Tor Vergata, Dept Phys, Via Ric Sci 1, I-00133 Rome, Italy. [Le Fevre, Patrick; Bertran, Francois] Synchrotron SOLEIL, LOrme Merisiers, BP 48, F-91192 Gif Sur Yvette, France. [Liang, Liangbo; Meunier, Vincent] Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA. [Liang, Liangbo] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Perepichka, Dmitrii F.] McGill Univ, Dept Chem, 801 Sherbrooke St W, Montreal, PQ H3A 0B8, Canada. RP Fagot-Revurat, Y (reprint author), Univ Lorraine, CNRS, Inst Jean Lamour, UMR 7198, BP 70239, F-54506 Vandoeuvre Les Nancy, France. EM yannick.fagot@univ-lorraine.fr RI BERTRAN, Francois/B-7515-2008; Liang, Liangbo/H-4486-2011; Lipton-Duffin, Josh/P-1595-2016 OI BERTRAN, Francois/0000-0002-2416-0514; Liang, Liangbo/0000-0003-1199-0049; Lipton-Duffin, Josh/0000-0002-7280-4919 FU Conseil Franco-Quebecois de Cooperation Universitaire; France-Italie International Program of Scientific Cooperation (PICS-CNRS); NSERC Discovery Grants; FRQNT team grant; MEIE project; NSERC; Elsevier; FRSQ; New York State under NYSTAR program [C080117]; Office of Naval Research; Eugene P. Wigner Fellowship at Oak Ridge National Laboratory FX This work is supported by the Conseil Franco-Quebecois de Cooperation Universitaire and the France-Italie International Program of Scientific Cooperation (PICS-CNRS). D.F.P. and F.R. are supported by NSERC Discovery Grants as well as an FRQNT team grant and an MEIE project (collaboration with Belgium). F.R. acknowledges NSERC for an EWR Steacie Memorial Fellowship and Elsevier for a grant from Applied Surface Science. L.C. acknowledges partial salary support through a personal fellowship from FRSQ. The theoretical work at Rensselaer Polytechnic Institute (RPI) was supported by New York State under NYSTAR program C080117 and the Office of Naval Research. L.L. was supported by Eugene P. Wigner Fellowship at Oak Ridge National Laboratory. NR 63 TC 11 Z9 11 U1 22 U2 76 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD JAN PY 2016 VL 7 AR 10235 DI 10.1038/ncomms10235 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DC2AS UT WOS:000369020200002 PM 26725974 ER PT J AU Xu, T Walter, EC Agrawal, A Bohn, C Velmurugan, J Zhu, WQ Lezec, HJ Talin, AA AF Xu, Ting Walter, Erich C. Agrawal, Amit Bohn, Christopher Velmurugan, Jeyavel Zhu, Wenqi Lezec, Henri J. Talin, A. Alec TI High-contrast and fast electrochromic switching enabled by plasmonics SO NATURE COMMUNICATIONS LA English DT Article ID ROLL-TO-ROLL; NANOIMPRINT LITHOGRAPHY; PHOTONIC-CRYSTAL; COLOR FILTERS; HOLE ARRAYS; THIN-FILMS; DEVICES; DISPLAYS; POLYMERS; ELECTROLUMINESCENT AB With vibrant colours and simple, room-temperature processing methods, electrochromic polymers have attracted attention as active materials for flexible, low-power-consuming devices. However, slow switching speeds in devices realized to date, as well as the complexity of having to combine several distinct polymers to achieve a full-colour gamut, have limited electrochromic materials to niche applications. Here we achieve fast, high-contrast electrochromic switching by significantly enhancing the interaction of light-propagating as deep-subwavelength-confined surface plasmon polaritons through arrays of metallic nanoslits, with an electrochromic polymer-present as an ultra-thin coating on the slit sidewalls. The switchable configuration retains the short temporal charge-diffusion characteristics of thin electrochromic films, while maintaining the high optical contrast associated with thicker electrochromic coatings. We further demonstrate that by controlling the pitch of the nanoslit arrays, it is possible to achieve a full-colour response with high contrast and fast switching speeds, while relying on just one electrochromic polymer. C1 [Xu, Ting] Nanjing Univ, Coll Engn & Appl Sci, Natl Lab Solid State Microstruct, 22 Hankou Rd, Nanjing 210093, Jiangsu, Peoples R China. [Xu, Ting] Nanjing Univ, Collaborat Innovat Ctr Adv Microstruct, 22 Hankou Rd, Nanjing 210093, Jiangsu, Peoples R China. [Xu, Ting; Walter, Erich C.; Agrawal, Amit; Bohn, Christopher; Velmurugan, Jeyavel; Zhu, Wenqi; Lezec, Henri J.; Talin, A. Alec] NIST, Ctr Nanoscale Sci & Technol, Gaithersburg, MD 20899 USA. [Xu, Ting; Walter, Erich C.; Agrawal, Amit; Velmurugan, Jeyavel; Zhu, Wenqi] Univ Maryland, Maryland Nanoctr, College Pk, MD 20742 USA. [Talin, A. Alec] Sandia Natl Labs, Livermore, CA 94551 USA. RP Xu, T (reprint author), Nanjing Univ, Coll Engn & Appl Sci, Natl Lab Solid State Microstruct, 22 Hankou Rd, Nanjing 210093, Jiangsu, Peoples R China.; Xu, T (reprint author), Nanjing Univ, Collaborat Innovat Ctr Adv Microstruct, 22 Hankou Rd, Nanjing 210093, Jiangsu, Peoples R China.; Xu, T; Lezec, HJ; Talin, AA (reprint author), NIST, Ctr Nanoscale Sci & Technol, Gaithersburg, MD 20899 USA.; Xu, T (reprint author), Univ Maryland, Maryland Nanoctr, College Pk, MD 20742 USA.; Talin, AA (reprint author), Sandia Natl Labs, Livermore, CA 94551 USA. EM xuting@nju.edu.cn; henri.lezec@nist.gov; aatalin@sandia.gov FU University of Maryland [70NANB10H193]; National Institute of Standards and Technology, Center for Nanoscale Science and Technology through the University of Maryland [70NANB10H193]; Nanostructures for Electrical Energy Storage (NEES), an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DESC0001160]; U.S. DOE National Nuclear Security Administration [DE-AC04-94AL85000]; Thousand Talents Program for Young Professionals, Collaborative Innovations Center of Advanced Microstructures; Fundamental Research Funds for the Central Universities FX T.X., E.C. W., A. A., J.V. and W.Z. acknowledge support under the Cooperative Research Agreement between the University of Maryland and the National Institute of Standards and Technology, Center for Nanoscale Science and Technology, Award 70NANB10H193, through the University of Maryland. A.A.T. was supported by the Nanostructures for Electrical Energy Storage (NEES), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award number DESC0001160. Sandia is a multi-programme laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the U.S. DOE National Nuclear Security Administration under Contract DE-AC04-94AL85000. T.X. acknowledges support from the Thousand Talents Program for Young Professionals, Collaborative Innovations Center of Advanced Microstructures and the Fundamental Research Funds for the Central Universities. NR 39 TC 7 Z9 7 U1 45 U2 135 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD JAN PY 2016 VL 7 AR 10479 DI 10.1038/ncomms10479 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DC2AJ UT WOS:000369019300007 PM 26814453 ER PT J AU Keereetaweep, J Chapman, KD AF Keereetaweep, Jantana Chapman, Kent D. TI Lipidomic Analysis of Endocannabinoid Signaling: Targeted Metabolite Identification and Quantification SO NEURAL PLASTICITY LA English DT Review ID TANDEM MASS-SPECTROMETRY; ACID AMIDE HYDROLASE; RAT-BRAIN TISSUE; ACYL AMINO-ACIDS; N-ACYLETHANOLAMINES; HUMAN PLASMA; CANNABINOID RECEPTOR; ENDOGENOUS CANNABINOIDS; ELECTROSPRAY-IONIZATION; INTRAOCULAR-PRESSURE AB The endocannabinoids N-arachidonoylethanolamide (or anandamide, AEA) and 2-arachidonoylglycerol (2-AG) belong to the larger groups of N-acylethanolamines (NAEs) and monoacylglycerol (MAG) lipid classes, respectively. They are biologically active lipid molecules that activate G-protein-coupled cannabinoid receptors found in various organisms. After AEA and 2-AG were discovered in the 1990s, they have been extensively documented to have a broad range of physiological functions. Along with AEA, several NAEs, for example, N-palmitoylethanolamine (PEA), N-stearoylethanolamine (SEA), and N-oleoylethanolamine (OEA) are also present in tissues, usually at much larger concentrations than AEA. Any perturbation that involves the endocannabinoid pathway may subsequently alter basal level or metabolism of these lipid mediators. Further, the altered levels of these molecules often reflect pathological conditions associated with tissue damage. Robust and sensitive methodologies to analyze these lipid mediators are essential to understanding how they act as endocannabinoids. The recent advances in mass spectrometry allow researchers to develop lipidomics approaches and several methodologies have been proposed to quantify endocannabinoids in various biological systems. C1 [Keereetaweep, Jantana; Chapman, Kent D.] Univ N Texas, Dept Biol Sci, Ctr Plant Lipid Res, Denton, TX 76203 USA. [Keereetaweep, Jantana] Brookhaven Natl Lab, 50 Bell Ave,Bldg 463,POB 5000, Upton, NY 11973 USA. RP Chapman, KD (reprint author), Univ N Texas, Dept Biol Sci, Ctr Plant Lipid Res, Denton, TX 76203 USA. EM chapman@unt.edu FU U.S. Department of Energy, Office of Science, Basic Energy Sciences program [DE-FG02-05ER15647] FX The authors' work on N-acylethanolamine analyses has been supported by a grant from the U.S. Department of Energy, Office of Science, Basic Energy Sciences program (DE-FG02-05ER15647). NR 92 TC 0 Z9 0 U1 1 U2 5 PU HINDAWI LTD PI LONDON PA ADAM HOUSE, 3RD FLR, 1 FITZROY SQ, LONDON, WIT 5HE, ENGLAND SN 2090-5904 EI 1687-5443 J9 NEURAL PLAST JI Neural. Plast. PY 2016 AR 2426398 DI 10.1155/2016/2426398 PG 13 WC Neurosciences SC Neurosciences & Neurology GA DB9TI UT WOS:000368859400001 ER PT J AU Capote, R Chen, YJ Hambsch, FJ Kornilov, NV Lestone, JP Litaize, O Morillon, B Neudecker, D Oberstedt, S Ohsawa, T Otuka, N Pronyaev, VG Saxena, A Serot, O Shcherbakov, OA Shu, NC Smith, DL Talou, P Trkov, A Tudora, AC Vogt, R Vorobyev, AS AF Capote, R. Chen, Y. -J Hambsch, F. -J. Kornilov, N. V. Lestone, J. P. Litaize, O. Morillon, B. Neudecker, D. Oberstedt, S. Ohsawa, T. Otuka, N. Pronyaev, V. G. Saxena, A. Serot, O. Shcherbakov, O. A. Shu, N. -C Smith, D. L. Talou, P. Trkov, A. Tudora, A. C. Vogt, R. Vorobyev, A. S. TI Prompt Fission Neutron Spectra of Actinides SO NUCLEAR DATA SHEETS LA English DT Article ID MONTE-CARLO-SIMULATION; NUCLEAR-CHARGE DISTRIBUTION; ATOMIC MASS EVALUATION; CROSS-SECTION; UNCERTAINTY QUANTIFICATION; ENERGY-DISTRIBUTIONS; FRAGMENT PROPERTIES; GAMMA EMISSION; POINT MODEL; MULTIMODAL ANALYSIS AB The energy spectrum of prompt neutrons emitted in fission (PFNS) plays a very important role in nuclear science and technology. A Coordinated Research Project (CRP) "Evaluation of Prompt Fission Neutron Spectra of Actinides" was established by the IAEA Nuclear Data Section in 2009, with the major goal to produce new PFNS evaluations with uncertainties for actinide nuclei. The following technical areas were addressed: (i) experiments and uncertainty quantification (UQ): New data for neutron-induced fission of U-233, (235)u, U-238, and Pu-239 have been measured, and older data have been compiled and reassessed. There is evidence from the experimental work of this CRP that a very small percentage of neutrons emitted in fission are actually scission neutrons; (ii) modeling: The Los Alamos model (LAM) continues to be the workhorse for PFNS evaluations. Monte Carlo models have been developed that describe the fission phenomena microscopically, but further development is needed to produce PFNS evaluations meeting the uncertainty targets; (iii) evaluation methodologies: PFNS evaluations rely on the use of the least-squares techniques for merging experimental and model data. Considerable insight was achieved on how to deal with the problem of too small uncertainties in PFNS evaluations. The importance of considering that all experimental PFNS data are "shape" data was stressed; (iv) PFNS evaluations: New evaluations, including covariance data, were generated for major actinides including 1) non-model GMA evaluations of the U-235(n(th),f), Pu-239(n(th),f), and U-233(n(th),f) PFNS based exclusively on experimental data (0.02 <= E <= 10 MeV), which resulted in PFNS average energies (E) over bar of 2.00 +/- 0.01, 2.073 +/- 0.010, and 2.030 +/- 0.013 MeV, respectively; 2) LAM evaluations of neutron-induced fission spectra on uranium and plutonium targets with improved UQ for incident energies from thermal up to 30 MeV; and 3) Point-by-Point calculations for Th-232, U-234 and Np-237 targets; and (v) data testing: Spectrum averaged cross sections (SACS) calculated for the evaluated U-233(n(th),f) PFN field agree within uncertainties with evaluated SACS experimental data. Despite the observed reduction of the PFNS (E) over bar by about 30 keV for neutron-induced fission of U-233, U-235, and Pu-239, the criticality benchmark outcomes suggested that new evaluations can achieve the same (or better) integral performance with respect to existing evaluations, but the strong compensating effects observed need to be addressed. Summarizing, this project has significantly improved PFNS evaluations and evaluation methodology, provided new PFNS data for applications, and also highlighted the areas for future research. C1 [Capote, R.; Trkov, A.] IAEA, NAPC Nucl Data Sect, A-1400 Vienna, Austria. [Chen, Y. -J; Shu, N. -C] China Nucl Data Ctr, China Inst Atom Energy, Beijing 102413, Peoples R China. [Hambsch, F. -J.; Oberstedt, S.] Commiss European Communities, Joint Res Ctr IRMM, Retieseweg 111, B-2440 Geel, Belgium. [Kornilov, N. V.] Ohio Univ, Dept Phys & Astron, Athens, OH 45701 USA. [Lestone, J. P.; Talou, P.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87544 USA. [Litaize, O.; Serot, O.] CEA, DEN, DER, SPRC, F-13108 St Paul Les Durance, France. [Morillon, B.] CEA, DAM, DIF, F-91297 Arpajon, France. [Ohsawa, T.] Kinki Univ, Sch Sci & Engn, Higashiosaka, Osaka Fu 5778502, Japan. [Pronyaev, V. G.] Inst Phys & Power Engn, Obninsk, Russia. [Saxena, A.] Bhabha Atom Res Ctr, Div Nucl Phys, Bombay 400085, Maharashtra, India. [Shcherbakov, O. A.; Vorobyev, A. S.] NRC Kurchatov Inst, Petersburg Nucl Phys Inst, Neutron Res Dept, Gatchina 188300, Russia. [Smith, D. L.] Argonne Natl Lab, 1710 Ave Mundo 1506, Coronado, CA 92118 USA. [Tudora, A. C.] Univ Bucharest, Fac Phys, POB MG-11, RO-077125 Magurele, Romania. [Vogt, R.] Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, Livermore, CA 94551 USA. [Vogt, R.] Univ Calif Davis, Dept Phys, Davis, CA 95616 USA. RP Capote, R (reprint author), IAEA, NAPC Nucl Data Sect, A-1400 Vienna, Austria. EM r.capotenoy@iaea.org RI Capote Noy, Roberto/M-1245-2014 OI Capote Noy, Roberto/0000-0002-1799-3438 NR 358 TC 7 Z9 7 U1 9 U2 20 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0090-3752 EI 1095-9904 J9 NUCL DATA SHEETS JI Nucl. Data Sheets PD JAN PY 2016 VL 131 SI SI BP 1 EP 106 DI 10.1016/j.nds.2015.12.002 PG 106 WC Physics, Nuclear SC Physics GA DB8GI UT WOS:000368754800002 ER PT J AU Neudecker, D Taddeucci, TN Haight, RC Lee, HY White, MC Rising, ME AF Neudecker, D. Taddeucci, T. N. Haight, R. C. Lee, H. Y. White, M. C. Rising, M. E. TI The Need for Precise and Well-documented Experimental Data on Prompt Fission Neutron Spectra from Neutron-induced Fission of Pu-239 SO NUCLEAR DATA SHEETS LA English DT Article ID ENERGY-SPECTRUM; UNCERTAINTY QUANTIFICATION; NUCLEAR-DATA; CF-252; IMPACT; U-235; COVARIANCES; SCATTERING; DETECTOR; URANIUM AB The spectrum of neutrons emitted promptly after Pu-239(n,f)-a so-called prompt fission neutron spectrum (PFNS)-is a quantity of high interest, for instance, for reactor physics and global security. However, there are only few experimental data sets available that are suitable for evaluations. In addition, some of those data sets differ by more than their 1-sigma uncertainty boundaries. We present the results of MCNP studies indicating that these differences are partly caused by underestimated multiple scattering contributions, over-corrected background, and inconsistent deconvolution methods. A detailed uncertainty quantification for suitable experimental data was undertaken including these effects, and test-evaluations were performed with the improved uncertainty information. The test-evaluations illustrate that the inadequately estimated effects and detailed uncertainty quantification have an impact on the evaluated PFNS and associated uncertainties as well as the neutron multiplicity of selected critical assemblies. A summary of data and documentation needs to improve the quality of the experimental database is provided based on the results of simulations and test-evaluations. Given the possibly substantial distortion of the PFNS by multiple scattering and background effects, special care should be taken to reduce these effects in future measurements, e.g., by measuring the Pu-239 PFNS as a ratio to either the U-235 or Cf-252 PFNS. C1 [Neudecker, D.; Taddeucci, T. N.; Haight, R. C.; Lee, H. Y.; White, M. C.; Rising, M. E.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RP Neudecker, D (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM dneudecker@lanl.gov OI White, Morgan/0000-0003-3876-421X FU NNSA, US DoE [DE-AC52-06NA25396] FX This study benefited from discussions and information provided by many colleagues. We would like to specifically acknowledge the valuable input of R. Capote, M.B. Chadwick, J.J. Egan, Th. Granier, A.G. Kahler, T. Kawano, N. Kornilov, J.P. Lestone, W. Mannhart, J.M. O'Donnell, N. Otsuka, V. Pronyaev, A. Sardet, P. Schillebeeckx, D.L. Smith, P. Staples, J. Taieb and P. Talou. We also thank the unknown reviewer for his/her detailed and very helpful feedback on the manuscript. Work at LANL was sponsored by the NNSA, US DoE under Contract No. DE-AC52-06NA25396. NR 103 TC 2 Z9 2 U1 2 U2 5 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0090-3752 EI 1095-9904 J9 NUCL DATA SHEETS JI Nucl. Data Sheets PD JAN PY 2016 VL 131 SI SI BP 289 EP 318 DI 10.1016/j.nds.2015.12.005 PG 30 WC Physics, Nuclear SC Physics GA DB8GI UT WOS:000368754800006 ER PT J AU Gooden, ME Arnold, CW Becker, JA Bhatia, C Bhike, M Bond, EM Bredeweg, TA Fallin, B Fowler, MM Howell, CR Kelley, JH Krishichayan Macri, R Rusev, G Ryan, C Sheets, SA Stoyer, MA Tonchev, AP Tornow, W Vieira, DJ Wilhelmy, JB AF Gooden, M. E. Arnold, C. W. Becker, J. A. Bhatia, C. Bhike, M. Bond, E. M. Bredeweg, T. A. Fallin, B. Fowler, M. M. Howell, C. R. Kelley, J. H. Krishichayan Macri, R. Rusev, G. Ryan, C. Sheets, S. A. Stoyer, M. A. Tonchev, A. P. Tornow, W. Vieira, D. J. Wilhelmy, J. B. TI Energy Dependence of Fission Product Yields from U-235, U-238 and Pu-239 for Incident Neutron Energies Between 0.5 and 14.8 MeV SO NUCLEAR DATA SHEETS LA English DT Article ID MASS DISTRIBUTIONS; SPECTRUM AB Fission Product Yields (FPY) have historically been one of the most observable features of the fission process. They are known to have strong variations that are dependent on the fissioning species, the excitation energy, and the angular momentum of the compound system. However, consistent and systematic studies of the variation of these FPY with energy have proved challenging. This is caused primarily by the nature of the experiments that have traditionally relied on radiochemical procedures to isolate specific fission products. Although radiochemical procedures exist that can isolate all products, each element presents specific challenges and introduces varying degrees of systematic errors that can make inter-comparison of FPY uncertain. Although of high importance in fields such as nuclear forensics and Stockpile Stewardship, accurate information about the energy dependence of neutron induced FPY are sparse, due primarily to the lack of suitable monoenergetic neutron sources. There is a clear need for improved data, and to address this issue, a collaboration was formed between Los Alamos National Laboratory (LANL), Lawrence Livermore National Laboratory (LLNL) and the Triangle Universities Nuclear Laboratory (TUNL) to measure the energy dependence of FPY for U-235, U-238 and Pu-239. The measurements have been performed at TUNL, using a 10 MV Tandem Van de Graaff accelerator to produce monoenergetic neutrons at energies between 0.6 MeV to 14.8 MeV through a variety of reactions. The measurements have utilized a dual-fission chamber, with thin (10-100 mu g/cm(2)) reference foils of similar material to a thick (100-400 mg) activation target held in the center between the chambers. This method allows for the accurate determination of the number of fissions that occurred in the thick target without requiring knowledge of the fission cross section or neutron fluence on target. Following activation, the thick target was removed from the dual-fission chamber and gamma-ray counted using shielded HPGe detectors for a period of 1-2 months to determine the yield of various fission products. To the extent possible all irradiation and counting procedures were kept the same to minimize sources of systematic errors. FPY have been determined at incident neutron energies of 0.6, 1.4, 2.4, 3.5, 4.6, 5.5, 8.9 and 14.8 MeV. C1 [Gooden, M. E.; Arnold, C. W.; Bond, E. M.; Bredeweg, T. A.; Fowler, M. M.; Rusev, G.; Vieira, D. J.; Wilhelmy, J. B.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [Becker, J. A.; Macri, R.; Ryan, C.; Sheets, S. A.; Stoyer, M. A.; Tonchev, A. P.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Bhatia, C.] McMaster Univ, Hamilton, ON L8S 4L8, Canada. [Bhike, M.; Fallin, B.; Howell, C. R.; Krishichayan; Tornow, W.] Duke Univ, Dept Phys, Durham, NC 27708 USA. [Bhike, M.; Fallin, B.; Howell, C. R.; Kelley, J. H.; Krishichayan; Tornow, W.] Triangle Univ Nucl Lab, Durham, NC 27708 USA. [Kelley, J. H.] N Carolina State Univ, Dept Phys, Raleigh, NC 27605 USA. RP Gooden, ME (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM m_gooden@lanl.gov OI Rusev, Gencho/0000-0001-7563-1518 FU U.S. Department of Energy at Duke University; Triangle Universities Nuclear Laboratory through NNSA, Stewardship Science Academic Alliances Program [DE-FG52-09NA29465, DE-FG52-09NA29448]; Office of Nuclear Physics [DE-FG02-97ER41033]; Los Alamos National Security, LLC [DE-AC52 06NA25396]; Lawrence Livermore National Security, LLC [DE-AC52-07NA27344] FX We wish to thank M.B. Chadwick (LANL) for his insight and support for the present measurements. Also, thanks to the TUNL Tandem support staff for the assistance in operating and maintaining the accelerator. This work was performed under the auspices of U.S. Department of Energy at Duke University and Triangle Universities Nuclear Laboratory through NNSA, Stewardship Science Academic Alliances Program Grant No. DE-FG52-09NA29465, DE-FG52-09NA29448 and Office of Nuclear Physics Grant No. DE-FG02-97ER41033. At Los Alamos National Laboratory operated by the Los Alamos National Security, LLC under Contract No. DE-AC52 06NA25396 and at Lawrence Livermore National Laboratory operated by the Lawrence Livermore National Security, LLC under Contract No. DE-AC52-07NA27344. NR 32 TC 3 Z9 3 U1 4 U2 10 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0090-3752 EI 1095-9904 J9 NUCL DATA SHEETS JI Nucl. Data Sheets PD JAN PY 2016 VL 131 SI SI BP 319 EP 356 DI 10.1016/j.nds.2015.12.006 PG 38 WC Physics, Nuclear SC Physics GA DB8GI UT WOS:000368754800007 ER PT J AU Lestone, JP AF Lestone, J. P. TI Neutron-fragment and Neutron-neutron Correlations in Low-energy Fission SO NUCLEAR DATA SHEETS LA English DT Article ID PROMPT NEUTRONS; ANGULAR DISTRIBUTIONS; CF-252; EMISSION; MULTIPLICITY; SPECTRA; PU-239; CF252; MODEL; U-235 AB A computational method has been developed to simulate neutron emission from thermal-neutron induced fission of U-235 and from spontaneous fission of Cf-252. Measured pre-emission mass-yield curves, average total kinetic energies and their variances, both as functions of mass split, are used to obtain a representation of the distribution of fragment velocities. Measured average neutron multiplicities as a function of mass split and their dependence on total kinetic energy are used. Simulations can be made to reproduce measured factorial moments of neutron-multiplicity distributions with only minor empirical adjustments to some experimental inputs. The neutron-emission spectra in the rest-frame of the fragments are highly constrained by ENDF/B-VII.1 prompt-fission neutron-spectra evaluations. The n-f correlation measurements of Vorobyev et al. (2010) are consistent with predictions where all neutrons are assumed to be evaporated isotropically from the rest frame of fully accelerated fragments. Measured n-f and n-n correlations of others are a little weaker than the predictions presented here. These weaker correlations could be used to infer a weak scission-neutron source. However, the effect of neutron scattering on the experimental results must be studied in detail before moving away from a null hypothesis that all neutrons are evaporated from the fragments. C1 [Lestone, J. P.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87544 USA. RP Lestone, JP (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87544 USA. EM lestone@lanl.gov FU National Nuclear Security Agency of the U.S. Department of Energy [DE-AC52-06NA25396]; Los Alamos National Security, LLC FX We are grateful to A. J. Sierk and M. B. Chadwick for discussions related to the physics of fission. Work at Los Alamos National Laboratory was carried out under the auspices of the National Nuclear Security Agency of the U.S. Department of Energy under Contract No. DE-AC52-06NA25396 with Los Alamos National Security, LLC. NR 42 TC 0 Z9 0 U1 5 U2 9 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0090-3752 EI 1095-9904 J9 NUCL DATA SHEETS JI Nucl. Data Sheets PD JAN PY 2016 VL 131 SI SI BP 357 EP 376 DI 10.1016/j.nds.2015.12.007 PG 20 WC Physics, Nuclear SC Physics GA DB8GI UT WOS:000368754800008 ER PT J AU Hirdt, JA Brown, DA AF Hirdt, J. A. Brown, D. A. TI Identifying Understudied Nuclear Reactions by Text-mining the EXFOR Experimental Nuclear Reaction Library SO NUCLEAR DATA SHEETS LA English DT Article ID PROTON-INDUCED REACTIONS; TOTAL CROSS-SECTIONS; EXCITATION; COLLABORATION; SCIENCE; COPPER; NA-22 AB The EXFOR library contains the largest collection of experimental nuclear reaction data available as well as the data's bibliographic information and experimental details. We text-mined the REACTION and MONITOR fields of the ENTRYs in the EXFOR library in order to identify understudied reactions and quantities. Using the results of the text-mining, we created an undirected graph from the EXFOR datasets with each graph node representing a single reaction and quantity and graph links representing the various types of connections between these reactions and quantities. This graph is an abstract representation of the connections in EXFOR, similar to graphs of social networks, authorship networks, etc. We use various graph theoretical tools to identify important yet understudied reactions and quantities in EXFOR. Although we identified a few cross sections relevant for shielding applications and isotope production, mostly we identified charged particle fluence monitor cross sections. As a side effect of this work, we learn that our abstract graph is typical of other real-world graphs. C1 [Hirdt, J. A.] St Josephs Coll, Dept Math & Comp Sci, Patchogue, NY 11772 USA. [Brown, D. A.] Brookhaven Natl Lab, Natl Nucl Data Ctr, Upton, NY 11973 USA. RP Brown, DA (reprint author), Brookhaven Natl Lab, Natl Nucl Data Ctr, Upton, NY 11973 USA. EM dbrown@bnl.gov RI kiaie, robabeh/I-2157-2016; kiaie, fatemeh/I-6083-2016 OI kiaie, robabeh/0000-0001-5251-3201; FU Office of Nuclear Physics, Office of Science of the U.S. Department of Energy [DE-AC02-98CH10886]; Brookhaven Science Associates, LLC; U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists under the Science Undergraduate Laboratory Internships Program FX We want to thank M. Herman, E. McCutchan (BNL) and J. Fritz (St. Joseph's College) for their support of this project and acknowledge the useful discussions with N. Otsuka (IAEA), A. Carlson (NIST), A. Plompen (IRMM), P. Oblozinsky (BNL, retired) and R. Capote (IAEA). The work at BNL was sponsored by the Office of Nuclear Physics, Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-98CH10886 with Brookhaven Science Associates, LLC. This project was supported in part by the U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists under the Science Undergraduate Laboratory Internships Program. NR 36 TC 0 Z9 0 U1 1 U2 6 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0090-3752 EI 1095-9904 J9 NUCL DATA SHEETS JI Nucl. Data Sheets PD JAN PY 2016 VL 131 SI SI BP 377 EP 399 DI 10.1016/j.nds.2015.12.008 PG 23 WC Physics, Nuclear SC Physics GA DB8GI UT WOS:000368754800009 ER PT J AU Daniels, SL Pressman, JG Wahman, DG AF Daniels, Stephanie L. Pressman, Jonathan G. Wahman, David G. TI AFM structural characterization of drinking water biofilm under physiological conditions SO RSC ADVANCES LA English DT Article ID ATOMIC-FORCE-MICROSCOPY; NANOSCALE CHARACTERIZATION; DISTRIBUTION-SYSTEM; ESCHERICHIA-COLI; MICROBIAL CELL; SURFACES AB Due to the complexity of mixed culture drinking water biofilm, direct visual observation under in situ conditions has been challenging. In this study, atomic force microscopy (AFM) revealed the three dimensional morphology and arrangement of drinking water relevant biofilm in air and aqueous solution. Operating parameters were optimized to improve imaging of structural details for a mature biofilm in liquid. By using a soft cantilever (0.03 N m(-1)) and slow scan rate (0.5 Hz), biofilm and the structural topography of individual bacterial cells were resolved and continuously imaged in liquid without fixation of the sample, loss of spatial resolution, or sample damage. The developed methodology will allow future in situ investigations to temporally monitor structural changes in mixed culture drinking water biofilm during disinfection treatments. C1 [Daniels, Stephanie L.] Oak Ridge Inst Sci & Educ, Oak Ridge, TN 37831 USA. [Daniels, Stephanie L.; Pressman, Jonathan G.; Wahman, David G.] US EPA, Water Supply & Water Resource Div, Natl Risk Management Res Lab, 26 W Martin Luther King Dr, Cincinnati, OH 45268 USA. RP Wahman, DG (reprint author), US EPA, Water Supply & Water Resource Div, Natl Risk Management Res Lab, 26 W Martin Luther King Dr, Cincinnati, OH 45268 USA. EM wahman.david@epa.gov NR 33 TC 0 Z9 0 U1 8 U2 20 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2016 VL 6 IS 7 BP 5812 EP 5816 DI 10.1039/c5ra20606e PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA DC0XQ UT WOS:000368941700079 ER PT J AU Li, S Zhu, JL Wang, YG Howard, JW Lu, XJ Li, YT Kumar, RS Wang, LP Daemen, LL Zhao, YS AF Li, Shuai Zhu, Jinlong Wang, Yonggang Howard, John W. Lu, Xujie Li, Yutao Kumar, Ravhi S. Wang, Liping Daemen, Luke L. Zhao, Yusheng TI Reaction mechanism studies towards effective fabrication of lithium-rich anti-perovskites Li3OX (X = Cl, Br) SO SOLID STATE IONICS LA English DT Article DE Solid electrolyte; Lithium-ion battery; Lithium-rich anti-perovskite; Solid-state reaction ID IONIC-CONDUCTIVITY; SUPERIONIC CONDUCTORS; BATTERIES; LI; CHALLENGES; TRANSPORT AB Lithium-rich anti-perovskites (LiRAPs), with general formula Li3OX (X = Cl, Br), recently reported as superionic conductors with 3-dimensional Li+ migrating channels, are emerging as promising candidates for solid electrolytes in all-solid-state lithium-ion batteries (LIBs). However, great challenges remain in the fabrication of pure LiRAPs due to difficulties such as low yield, impurity phases, thermodynamic instabilities, and moisture sensitivity. In this work, we thoroughly studied the formation mechanism of Li3OCl and Li3OBr using various solid-state reaction routes. Different experimental strategies were developed to improve the syntheses, namely, for the purposes of phase stability, phase purity, and large-scale production. One feasible method is to use the strong reducing agents Li metal or LiH to eliminate the OH species. The results show that LiH is more effective than Li metal, mainly due to negatively charged H- and reaction uniformity. The other successful method employs a solid diffusion approach using Li2O and LiX as the starting reagents, thereby avoiding OH entirely; ball milling of reagents under Ar atmosphere was utilized to decrease initial grain size and increase the reaction rate. Fourier transform infrared spectroscopy (FTIR), thermal analyses, and first-principles calculations were performed to give indications on the reaction pathway. (C) 2015 Elsevier B.V. All rights reserved. C1 [Li, Shuai; Zhu, Jinlong; Wang, Yonggang; Howard, John W.; Kumar, Ravhi S.; Wang, Liping; Zhao, Yusheng] Univ Nevada, High Pressure Sci & Engn Ctr, Las Vegas, NV 89154 USA. [Lu, Xujie] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. [Lu, Xujie] Los Alamos Natl Lab, Earth & Environm Sci Div, Los Alamos, NM 87545 USA. [Li, Yutao] Univ Texas Austin, Mat Res Program, ETC9-184, Austin, TX 78712 USA. [Li, Yutao] Univ Texas Austin, Texas Mat Inst, ETC9-184, Austin, TX 78712 USA. [Daemen, Luke L.] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37831 USA. RP Zhao, YS (reprint author), Univ Nevada, High Pressure Sci & Engn Ctr, Las Vegas, NV 89154 USA. EM yusheng.zhao@unlv.edu RI Lu, Xujie/L-9672-2014; OI Lu, Xujie/0000-0001-8402-7160; Wang, Yonggang/0000-0003-4816-9182 FU ARPA-E project [0670-3052] FX The authors are grateful for the financial support by the ARPA-E project (0670-3052). We also thank Prof. Zheshuai Lin (TIPC, CAS) for his help in first-principle calculations. NR 30 TC 3 Z9 3 U1 30 U2 69 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-2738 EI 1872-7689 J9 SOLID STATE IONICS JI Solid State Ion. PD JAN PY 2016 VL 284 BP 14 EP 19 DI 10.1016/j.ssi.2015.11.027 PG 6 WC Chemistry, Physical; Physics, Condensed Matter SC Chemistry; Physics GA DC4QJ UT WOS:000369205100003 ER PT J AU Hood, ZD Kates, C Kirkham, M Adhikari, S Liang, CD Holzwarth, NAW AF Hood, Zachary D. Kates, Cameron Kirkham, Melanie Adhikari, Shiba Liang, Chengdu Holzwarth, N. A. W. TI Structural and electrolyte properties of Li4P2S6 SO SOLID STATE IONICS LA English DT Article DE Solid electrolyte; Lithium thiophosphate; Crystal structure; Li ion conductivity; All-solid-state battery ID PROJECTOR AUGMENTED-WAVE; SOLID-STATE BATTERIES; MINIMUM ENERGY PATHS; ELASTIC BAND METHOD; GLASS-CERAMICS; SADDLE-POINTS; LITHIUM; LI2S-P2S5; CRYSTAL; GAS AB Experiment and simulations are used to investigate the structural and electrolyte properties of Li4P2S6. Compared with other thiophosphate materials, Li4P2S6 is quite stable, maintaining its crystal structure up to temperatures as high as 950 degrees C in vacuum and up to 280 degrees C in air. While its ionic conductivity is small, 2.38 x 10(-7) S/cm at 25 degrees C and 2.33 x 10(-6)S/cm at 100 degrees C, its Arrhenius activation energy of 0.29 eV is similar to technologically viable electrolytes. Computer simulations provide insight into the causes and effects of disorder in this material and also indicate that the mechanism of the ion conduction is dominated by interstitial sites. (C) 2015 Elsevier B.V. All rights reserved. C1 [Hood, Zachary D.; Kates, Cameron; Liang, Chengdu; Holzwarth, N. A. W.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Kirkham, Melanie] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37831 USA. [Adhikari, Shiba] Wake Forest Univ, Dept Chem, Winston Salem, NC 27109 USA. [Hood, Zachary D.] Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA. [Kates, Cameron] Duke Univ, Pratt Sch Engn, Durham, NC 27706 USA. [Liang, Chengdu] Ningde Amperex Technol Ltd, Res Inst, Ningde, Peoples R China. RP Holzwarth, NAW (reprint author), Wake Forest Univ, Dept Phys, Winston Salem, NC 27109 USA. EM natalie@wfu.edu OI Kirkham, Melanie/0000-0001-8411-9751 FU NSF [DMR-1105485]; Higher Education Research Experiences (HERE) at Oak Ridge National Laboratory; Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy FX The computational portion of this work was supported by NSF grant DMR-1105485. Computations were performed on the Wake Forest University DEAC cluster, a centrally managed resource with support provided in part by the University. Zachary D. Hood was supported by Higher Education Research Experiences (HERE) at Oak Ridge National Laboratory. The experimental portion of this work was primarily conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. Additionally, a portion of 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. We thank Jong Keum and Andrew Payzant for their assistance with cryogenic XRD measurements. Helpful discussions with Gayatri Sahu and Hui Wang from ORNL and William C. Kerr, Michael D. Gross, Keerthi Senevirathne, Cynthia Day, and Abdessadek Lachgar from WFU are gratefully acknowledged. NR 34 TC 5 Z9 5 U1 15 U2 57 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-2738 EI 1872-7689 J9 SOLID STATE IONICS JI Solid State Ion. PD JAN PY 2016 VL 284 BP 61 EP 70 DI 10.1016/j.ssi.2015.10.015 PG 10 WC Chemistry, Physical; Physics, Condensed Matter SC Chemistry; Physics GA DC4QJ UT WOS:000369205100010 ER PT J AU Simocko, CK Frischknecht, AL Huber, DL AF Simocko, Chester K. Frischknecht, Amalie L. Huber, Dale L. TI Phase Behavior of Ternary Polymer Brushes SO ACS MACRO LETTERS LA English DT Article ID BLOCK-COPOLYMER LITHOGRAPHY; MICROPHASE SEPARATION; GRAFTING DENSITY; SOFT MATERIALS; THIN-FILMS; SURFACE; SILICA; ARRAYS; REORGANIZATION; SIMULATIONS AB Ternary polymer brushes consisting of polystyrene, poly (methyl methacrylate), and poly(4-vinylpyridine) have been synthesized. These brushes laterally phase separate into several distinct phases and can be tailored by altering the relative polymer composition. Self-consistent field, theory has been used to predict the phase diagram and model both the horizontal and vertical phase behavior of the polymer brushes. All phase behaviors observed experimentally correlate well with the theoretical model. C1 [Simocko, Chester K.; Frischknecht, Amalie L.; Huber, Dale L.] Sandia Natl Labs, Ctr Integrated Nanotechnol, POB 5800, Albuquerque, NM 87185 USA. RP Huber, DL (reprint author), Sandia Natl Labs, Ctr Integrated Nanotechnol, POB 5800, Albuquerque, NM 87185 USA. EM dale.huber@sandia.gov RI Huber, Dale/A-6006-2008; Frischknecht, Amalie/N-1020-2014 OI Huber, Dale/0000-0001-6872-8469; Frischknecht, Amalie/0000-0003-2112-2587 FU U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04- 94AL85000] FX This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. Ellipsometry and Atomic Force Microscopy were performed at the Center for Integrated Nano technologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04- 94AL85000. NR 29 TC 1 Z9 1 U1 11 U2 34 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2161-1653 J9 ACS MACRO LETT JI ACS Macro Lett. PD JAN PY 2016 VL 5 IS 1 BP 149 EP 153 DI 10.1021/acsmacrolett.5b00792 PG 5 WC Polymer Science SC Polymer Science GA DB5PW UT WOS:000368567100031 ER PT J AU Pooser, RC Lawrie, B AF Pooser, Raphael C. Lawrie, Benjamin TI Plasmonic Trace Sensing below the Photon Shot Noise Limit SO ACS PHOTONICS LA English DT Article DE plasmonics; quantum sensors; quantum plasmonics; surface plasmon resonance sensors; quantum optics ID QUANTUM; DISPLACEMENT; METROLOGY; PROTEINS AB Plasmonic sensors are important detectors of biochemical trace compounds, but those that utilize optical readout are approaching their absolute limits of detection as defined by the Heisenberg uncertainty principle in both differential intensity and phase readout. However, the use of more general minimum uncertainty states in the form of squeezed light can push the noise floor in these sensors below the shot noise limit (SNL) in one analysis variable at the expense of another. Here, we demonstrate a quantum plasmonic sensor whose noise floor is reduced below the SNL in order to perform index of refraction measurements with sensitivities unobtainable with classical plasmonic sensors. The increased signal-to-noise ratio can result in faster detection of analyte concentrations that were previously lost in the noise. These benefits are the hallmarks of a sensor exploiting quantum readout fields in order to manipulate the limits of the Heisenberg uncertainty principle. C1 [Pooser, Raphael C.; Lawrie, Benjamin] Oak Ridge Natl Lab, Computat Sci & Engn Div, Quantum Informat Sci Grp, Oak Ridge, TN 37830 USA. RP Pooser, RC (reprint author), Oak Ridge Natl Lab, Computat Sci & Engn Div, Quantum Informat Sci Grp, Oak Ridge, TN 37830 USA. EM pooserrc@ornl.gov OI Lawrie, Ben/0000-0003-1431-066X; Pooser, Raphael/0000-0002-2922-453X FU U.S. Department of Energy [DE-AC05-00OR22725]; ORNL Laboratory directed research and development program (LDRD) FX This Letter 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 nonexclusive, paid up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. 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). The authors acknowledge Jason Schaake and Roderick Davidson for thin film deposition. The metal film vapor deposition was carried out in the clean room facility at the Center for Nanophase Material Science (CNMS), a Department of Energy Office of Science user facility. The authors acknowledge support from the ORNL Laboratory directed research and development program (LDRD). NR 32 TC 8 Z9 8 U1 6 U2 14 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2330-4022 J9 ACS PHOTONICS JI ACS Photonics PD JAN PY 2016 VL 3 IS 1 BP 8 EP 13 DI 10.1021/acsphotonics.5b00501 PG 6 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Optics; Physics, Applied; Physics, Condensed Matter SC Science & Technology - Other Topics; Materials Science; Optics; Physics GA DB5QA UT WOS:000368567500002 ER PT J AU Wu, YY Li, GL Cherqui, C Bigelow, NW Thakkar, N Masiello, DJ Camden, JP Rack, PD AF Wu, Yueying Li, Guoliang Cherqui, Charles Bigelow, Nicholas W. Thakkar, Niket Masiello, David J. Camden, Jon P. Rack, Philip D. TI Electron Energy Loss Spectroscopy Study of the Full Plasmonic Spectrum of Self-Assembled Au-Ag Alloy Nanoparticles: Unraveling Size, Composition, and Substrate Effects SO ACS PHOTONICS LA English DT Article DE plasmonics; alloy nanoparticles; electron energy loss spectroscopy; dewetting; self-assembly ID ENHANCED RAMAN-SCATTERING; PATTERNED METAL-FILMS; OPTICAL-PROPERTIES; SILVER NANOPARTICLES; SOLAR-CELLS; NOBLE-METAL; GOLD; NANOSPHERES; RESONANCE; ARRAYS AB We report the self-assembly of ultrasmooth AuxAg1-x, nanoparticles with homogeneous composition via pulsed laser-induced dewetting (PLiD). The nanoparticles are truncated nanospheres that sustain unique plasmonic features. For the first time an electron energy loss spectroscopy (EELS) study elucidating the size and composition effects on the plasmonic modes of truncated AuxAg1-x, nanospheres is carried out. EELS characterization captures a linear red-shift in both bright and dark modes as a function of the atomic fraction of Au and a progressive red-shift of all modes as the size increases. The results are interpreted in the context of Mie theory and electron beam simulations. Armed with the full plasmonic spectrum of the AuxAg1-x, system, the truncated spheres and their ordered arrays synthesized via PLiD have promise as elements in advanced photonic devices. C1 [Wu, Yueying; Rack, Philip D.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Li, Guoliang; Camden, Jon P.] Univ Notre Dame, Dept Chem & Biochem, Notre Dame, IN 46556 USA. [Cherqui, Charles; Bigelow, Nicholas W.; Masiello, David J.] Univ Washington, Dept Chem, Seattle, WA 98195 USA. [Thakkar, Niket; Masiello, David J.] Univ Washington, Dept Appl Math, Seattle, WA 98195 USA. [Rack, Philip D.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP Rack, PD (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.; Camden, JP (reprint author), Univ Notre Dame, Dept Chem & Biochem, Notre Dame, IN 46556 USA.; Masiello, DJ (reprint author), Univ Washington, Dept Chem, Seattle, WA 98195 USA.; Masiello, DJ (reprint author), Univ Washington, Dept Appl Math, Seattle, WA 98195 USA.; Rack, PD (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. EM masiello@chem.washington.edu; jon.camden@nd.edu; prack@utk.edu RI Li, Guoliang/M-6614-2014 OI Li, Guoliang/0000-0003-3798-8422 FU NSF [CBET-1235710]; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; U.S. Department of Energy, Basic Energy Sciences [DE-SC0010536]; Notre Dame Energy postdoctoral fellowship; National Science Foundation's CAREER program [CHE-1253775]; NSF XSEDE [PHY-130045]; NSF Graduate Research Fellowship Program [DGE-1256082] FX P.D.R. acknowledges that the PLiD self- and directed-assembly portion of this research was funded by NSF Grant CBET-1235710. P.D.R. further acknowledges that the nanofabrication was performed at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. This work was supported by the U.S. Department of Energy, Basic Energy Sciences, under award number DE-SC0010536 G.L., Y.W.). G.L. also acknowledges support from a Notre Dame Energy postdoctoral fellowship. This work was supported by the National Science Foundation's CAREER program under award number CHE-1253775 (D.J.M.), NSF XSEDE resources under award number PHY-130045 (D.J.M.), and the NSF Graduate Research Fellowship Program under award number DGE-1256082 (N.T.). NR 65 TC 3 Z9 3 U1 11 U2 58 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2330-4022 J9 ACS PHOTONICS JI ACS Photonics PD JAN PY 2016 VL 3 IS 1 BP 130 EP 138 DI 10.1021/acsphotonics.5b00548 PG 9 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Optics; Physics, Applied; Physics, Condensed Matter SC Science & Technology - Other Topics; Materials Science; Optics; Physics GA DB5QA UT WOS:000368567500018 ER PT J AU Hagen, A Poust, S de Rond, T Fortman, JL Katz, L Petzold, CJ Keasling, JD AF Hagen, Andrew Poust, Sean de Rond, Tristan Fortman, Jeffrey L. Katz, Leonard Petzold, Christopher J. Keasling, Jay D. TI Engineering a Polyketide Synthase for In Vitro Production of Adipic Acid SO ACS SYNTHETIC BIOLOGY LA English DT Article DE polyketide syrithase; adipic acid; tandem mass-spectrometry ID LIMITED PROTEOLYSIS; MASS-SPECTROMETRY; ESCHERICHIA-COLI; BIOSYNTHESIS; DOMAINS AB PoIyketides have enormous structural diversity, yet polyketide synthases (PKSs) have thus far been engineered to produce only drug candidates or derivatives thereof. Thousands of other molecules,. including commodity and specialty chemicals, could be synthesized using;PKSs if composing hybrid PKSs from well-characterized parts derived from natural PKSs was more efficient. Here, using modern mass spectrometry techniques as an essential part of the design build test cycle, we engineered a chimeric PKS to enable production one of the most widely used commodity chemicals, adipic acid. To accomplish this, we introduced heterologous reductive domains from various PKS clusters into the borrelidin PKS' first extension module, which we previously showed produces a 3-hydroxy-adipoyl intermediate when coincubated with the loading module and a succinyl-CoA starter unit. Acyl-ACP intermediate analysis revealed an unexpected bottleneck at the dehydration step, was overcome introduction of a carboxyacyl-processing dehydratase domain. Appending a thioesterase to the hybrid PKS enabled the production of free adipic acid. Using acyl-intermediate based techniques to "debug" PKSs as described here, it should one day, be possible to engineer chimeric PKSs to produce a variety of existing commodity and specialty chemicals, as well as thousands of chemicals that are difficult to produce from petroleum feedstocks using traditional synthetic chemistry, C1 [Hagen, Andrew] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94270 USA. [Poust, Sean; Fortman, Jeffrey L.; Keasling, Jay D.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94270 USA. [de Rond, Tristan] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94270 USA. [Keasling, Jay D.] Univ Calif Berkeley, Inst QB3, Berkeley, CA 94270 USA. [Keasling, Jay D.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94270 USA. [Fortman, Jeffrey L.; Petzold, Christopher J.; Keasling, Jay D.] US DOE, Joint BioEnergy Inst, 5885 Hollis St, Emeryville, CA 94608 USA. [Hagen, Andrew; Katz, Leonard; Keasling, Jay D.] US DOE, Synthet Biol Engn Res Ctr, 5885 Hollis St, Emeryville, CA 94608 USA. [Petzold, Christopher J.; Keasling, Jay D.] Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94270 USA. RP Keasling, JD (reprint author), Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94270 USA.; Keasling, JD (reprint author), Univ Calif Berkeley, Inst QB3, Berkeley, CA 94270 USA.; Keasling, JD (reprint author), Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94270 USA.; Keasling, JD (reprint author), US DOE, Joint BioEnergy Inst, 5885 Hollis St, Emeryville, CA 94608 USA.; Keasling, JD (reprint author), US DOE, Synthet Biol Engn Res Ctr, 5885 Hollis St, Emeryville, CA 94608 USA.; Keasling, JD (reprint author), Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94270 USA. EM keasling@berkeley.edu OI Hagen, Andrew/0000-0002-2691-157X FU Joint BioEnergy Institute - US Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231]; Synthetic Biology Engineering Research Center (SynBERC) through National Science Foundation [NSF EEC 0540879]; NSF GRFP [DGE 1106400]; National Science Foundation [1341894] FX We thank Michael He for assisting in the synthesis of certain reagents as well as Ryan Phelan and Satoshi Yuzawa for providing synthetic DNA. This work was funded by the Joint BioEnergy Institute (http://www.jbei.org/),which is supported by the US Department of Energy, Office of Science, Office of Biological and Environmental Research, through contract DE-AC02-05CH11231 between Lawrence Berkeley National Laboratory and the US Department of Energy, by the Synthetic Biology Engineering Research Center (SynBERC) through National Science Foundation grant NSF EEC 0540879, by the NSF GRFP (Grant No. DGE 1106400 to S.P.), and by National Science Foundation Grant No. 1341894. NR 25 TC 5 Z9 5 U1 7 U2 27 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2161-5063 J9 ACS SYNTH BIOL JI ACS Synth. Biol. PD JAN PY 2016 VL 5 IS 1 BP 21 EP 27 DI 10.1021/acssynbio5b00153 PG 7 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA DB5PZ UT WOS:000368567400003 PM 26501439 ER PT S AU Paoli, R Shariff, K AF Paoli, Roberto Shariff, Karim BE Davis, SH Moin, P TI Contrail Modeling and Simulation SO ANNUAL REVIEW OF FLUID MECHANICS, VOL 48 SE Annual Review of Fluid Mechanics LA English DT Review; Book Chapter DE two-phase flow; particulate flows; vortex dynamics; stratified flow; cloud formation and dynamics; large-eddy simulation; radiative hydrodynamics ID LARGE-EDDY SIMULATION; TO-CIRRUS TRANSITION; IN-SITU OBSERVATIONS; RADIATIVE PROPERTIES; VORTEX PHASE; NUMERICAL SIMULATIONS; AIRCRAFT WAKES; CLIMATE MODELS; ICE PARTICLES; AERODYNAMIC CONTRAILS AB There is large uncertainty in the radiative forcing induced by aircraft contrails, particularly after they transform to cirrus. It has recently become possible to simulate contrail evolution for long periods after their formation. We review the main physical processes and simulation efforts in the four phases of contrail evolution, namely the jet, vortex, vortex dissipation, and diffusion phases. Recommendations for further work are given. C1 [Paoli, Roberto] CERFACS, F-31057 Toulouse 01, France. [Shariff, Karim] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA. [Paoli, Roberto] Univ Illinois, Dept Mech & Ind Engn, Chicago, IL 60607 USA. [Paoli, Roberto] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Paoli, R (reprint author), CERFACS, F-31057 Toulouse 01, France.; Shariff, K (reprint author), NASA, Ames Res Ctr, Moffett Field, CA 94035 USA.; Paoli, R (reprint author), Univ Illinois, Dept Mech & Ind Engn, Chicago, IL 60607 USA.; Paoli, R (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM paoli@cerfacs.fr; karim.shariff@nasa.gov OI Shariff, Karim/0000-0002-7256-2497 NR 163 TC 4 Z9 4 U1 2 U2 14 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 0066-4189 BN 978-0-8243-0748-6 J9 ANNU REV FLUID MECH JI Annu. Rev. Fluid Mech. PY 2016 VL 48 BP 393 EP 427 DI 10.1146/annurev-fluid-010814-013619 PG 35 WC Mechanics; Physics, Fluids & Plasmas SC Mechanics; Physics GA BE1QA UT WOS:000368367800016 ER PT J AU Bandrowski, A Brush, M Grethe, JS Haendel, MA Kennedy, DN Hill, S Hof, PR Martone, ME Pols, M Tan, SC Washington, N Zudilova-Seinstra, E Vasilevsky, N AF Bandrowski, Anita Brush, Matthew Grethe, Jeffery S. Haendel, Melissa A. Kennedy, David N. Hill, Sean Hof, Patrick R. Martone, Maryann E. Pols, Maaike Tan, Serena C. Washington, Nicole Zudilova-Seinstra, Elena Vasilevsky, Nicole CA RINL Resource Identification Initi TI The Resource Identification Initiative: a cultural shift in publishing SO BRAIN AND BEHAVIOR LA English DT Editorial Material ID NEUROSCIENCE; ANTIBODIES; FRAMEWORK; P65 AB A central tenet in support of research reproducibility is the ability to uniquely identify research resources, that is, reagents, tools, and materials that are used to perform experiments. However, current reporting practices for research resources are insufficient to identify the exact resources that are reported or to answer basic questions such as "How did other studies use resource X?" To address this issue, the Resource Identification Initiative was launched as a pilot project to improve the reporting standards for research resources in the methods sections of papers and thereby improve identifiability and scientific reproducibility. The pilot engaged over 25 biomedical journal editors from most major publishers, as well as scientists and funding officials. Authors were asked to include Research Resource Identifiers (RRIDs) in their manuscripts prior to publication for three resource types: antibodies, model organisms, and tools (i.e., software and databases). RRIDs are assigned by an authoritative database, for example, a model organism database for each type of resource. To make it easier for authors to obtain RRIDs, resources were aggregated from the appropriate databases and their RRIDs made available in a central web portal (http://scicrunch.org/resources). RRIDs meet three key criteria: they are machine readable, free to generate and access, and are consistent across publishers and journals. The pilot was launched in February of 2014 and over 300 papers have appeared that report RRIDs. The number of journals participating has expanded from the original 25 to more than 40 with RRIDs appearing in 62 different journals to date. Here, we present an overview of the pilot project and its outcomes to date. We show that authors are able to identify resources and are supportive of the goals of the project. Identifiability of the resources post-pilot showed a dramatic improvement for all three resource types, suggesting that the project has had a significant impact on identifiability of research resources. C1 [Bandrowski, Anita; Grethe, Jeffery S.; Martone, Maryann E.] Univ Calif San Diego, Ctr Res Biol Syst, 9500 Gillman Dr 0446, La Jolla, CA 92093 USA. [Brush, Matthew; Haendel, Melissa A.; Vasilevsky, Nicole] Oregon Hlth & Sci Univ, OHSU Lib, Dept Med Informat & Clin Epidemiol, 3181 SW Sam Jackson Pk Rd, Portland, OR 97239 USA. [Kennedy, David N.] Univ Massachusetts, Sch Med, Dept Psychiat, 365 Plantat St,Biotech One, Worcester, MA 01605 USA. [Hill, Sean] Karolinska Inst, INCF, Nobels Vag 15A, S-17177 Stockholm, Sweden. [Hof, Patrick R.] Hess CSM, Dept Neurosci, Bldg Floor 10 Room 118,1470 Madison Ave, New York, NY 10029 USA. [Pols, Maaike] Fac 1000 Ltd, Sci Outreach Execut, Middlesex House 34-42,Cleveland St, London W1T 4LB, England. [Tan, Serena C.] John Wiley & Sons, 11 River St, Hoboken, NJ 07030 USA. [Washington, Nicole] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Zudilova-Seinstra, Elena] Elsevier, Radarweg 29, NL-1043 NX Amsterdam, Netherlands. RP Bandrowski, A (reprint author), Univ Calif San Diego, Ctr Res Biol Syst, 9500 Gillman Dr 0446, La Jolla, CA 92093 USA. OI Grethe, Jeffrey/0000-0001-5212-7052; Pols, Maaike/0000-0001-5489-4562; Bandrowski, Anita/0000-0002-5497-0243; Vasilevsky, Nicole/0000-0001-5208-3432 FU NIMH NIH HHS [R01 MH083320]; NINDS NIH HHS [R44 NS074540] NR 14 TC 0 Z9 0 U1 1 U2 4 PU JOHN WILEY & SONS INC PI HOBOKEN PA 111 RIVER ST, HOBOKEN, NJ 07030 USA SN 2162-3279 J9 BRAIN BEHAV JI Brain Behav. PD JAN PY 2016 VL 6 IS 1 AR e00417 DI 10.1002/brb3.417 PG 14 WC Behavioral Sciences; Neurosciences SC Behavioral Sciences; Neurosciences & Neurology GA DB8OV UT WOS:000368777200002 PM 27110440 ER PT J AU Dang, LX Schenter, GK AF Dang, Liem X. Schenter, Gregory K. TI Solvent exchange in liquid methanol and rate theory SO CHEMICAL PHYSICS LETTERS LA English DT Article ID ACTIVATED CHEMICAL-REACTIONS; TRANSITION-STATE THEORY; MOLECULAR-DYNAMICS; WATER-EXCHANGE; ION-PAIR; SIMULATIONS; HYDRATION AB To enhance our understanding of the solvent exchange mechanism in liquid methanol, we report a systematic study using molecular dynamics simulations. We use transition state theory, the Impey-Madden-McDonald method, the reactive flux method, and Grote-Hynes theory to compute the rate constants for this process. Solvent coupling was found to dominate, resulting in a significantly small transmission coefficient. We predict a positive activation volume for methanol exchange. The essential features of the dynamics as well as the pressure dependence are recovered from a Generalized Langevin Equation description of the dynamics. We find that the response to anharmonicity can be decomposed into two time regimes, one corresponding to short time response (<0.1 ps) and long time response (>5 ps). An effective characterization of the process is obtained from launching dynamics from the planar hypersurface corresponding to Grote-Hynes theory, resulting in improved numerical convergence of correlation functions. (C) 2015 Elsevier B.V. All rights reserved. C1 [Dang, Liem X.; Schenter, Gregory K.] Pacific NW Natl Lab, Div Phys Sci, Mol Theory Grp, Richland, WA 99352 USA. RP Dang, LX (reprint author), Pacific NW Natl Lab, Div Phys Sci, Mol Theory Grp, Richland, WA 99352 USA. FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences FX This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. The calculations were carried out using computer resources provided by the Office of Basic Energy Sciences. Discussions with Chris Mundy have enhanced this work. References NR 26 TC 0 Z9 0 U1 4 U2 9 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 JAN PY 2016 VL 643 BP 142 EP 148 DI 10.1016/j.cplett.2015.10.045 PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA DB1JK UT WOS:000368264300009 ER PT J AU Yang, WL Qiao, RM AF Yang, Wanli Qiao, Ruimin TI Soft x-ray spectroscopy for probing electronic and chemical states of battery materials SO CHINESE PHYSICS B LA English DT Review DE soft x-ray spectroscopy; batteries; solid-electrolyte-interphase; electronic structure ID LITHIUM-ION BATTERIES; TRANSITION-METAL COMPOUNDS; LI-ION; HIGH-CAPACITY; NEGATIVE ELECTRODE; SPIN STATES; IN-SITU; LITHIATION; ANODES; ABSORPTION AB The formidable challenge of developing high-performance battery system stems from the complication of battery operations, both mechanically and electronically. In the electrodes and at the electrode-electrolyte interfaces, chemical reactions take place with evolving electron states. In addition to the extensive studies of material synthesis, electrochemical, structural, and mechanical properties, soft x-ray spectroscopy provides unique opportunities for revealing the critical electron states in batteries. This review discusses some of the recent soft x-ray spectroscopic results on battery binder, transition-metal based positive electrodes, and the solid-electrolyte-interphase. By virtue of soft x-ray's sensitivity to electron states, the electronic property, the redox during electrochemical operations, and the chemical species of the interphases could be fingerprinted by soft x-ray spectroscopy. Understanding and innovating battery technologies need a multimodal approach, and soft x-ray spectroscopy is one of the incisive tools to probe the chemical and physical evolutions in batteries. C1 [Yang, Wanli; Qiao, Ruimin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Yang, WL (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. EM wlyang@lbl.gov RI Qiao, Ruimin/E-9023-2013; Yang, Wanli/D-7183-2011 OI Yang, Wanli/0000-0003-0666-8063 FU Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; LDRD program at the Lawrence Berkeley National Laboratory FX Works reviewed here are achieved through broad international collaborations. In particular, we would like to thank J. H. Guo, Y. D. Chuang, G. Liu, L. W. Wang, J. Liu, T. J. Richardson, I. T. Lucas, R. Kostecki, T. Chin, and S. J. Harris at Berkeley, Y. S. Hu and H. Li at the Institute of Physics of Chinese Academy of Sciences. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Ruimin Qiao is supported by the LDRD program at the Lawrence Berkeley National Laboratory. NR 60 TC 2 Z9 2 U1 12 U2 40 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1674-1056 EI 1741-4199 J9 CHINESE PHYS B JI Chin. Phys. B PD JAN PY 2016 VL 25 IS 1 AR 017104 DI 10.1088/1674-1056/25/1/017104 PG 9 WC Physics, Multidisciplinary SC Physics GA DB4AM UT WOS:000368455100067 ER PT J AU Yu, X Hu, E Bak, S Zhou, YN Yang, XQ AF Yu, Xiqian Hu, Enyuan Bak, Seongmin Zhou, Yong-Ning Yang, Xiao-Qing TI Strategies to curb structural changes of lithium/transition metal oxide cathode materials & the changes' effects on thermal & cycling stability SO CHINESE PHYSICS B LA English DT Review DE thermal stability; cathode; oxide; lithium ion batteries; safety ID LITHIUM-ION BATTERIES; X-RAY-DIFFRACTION; ACCELERATING RATE CALORIMETRY; LI-ION; ELECTROCHEMICAL PROPERTIES; INTERCALATED GRAPHITE; ELECTRODE MATERIALS; INSERTION MATERIAL; MASS-SPECTROSCOPY; MANGANESE-OXIDE AB Structural transformation behaviors of several typical oxide cathode materials during a heating process are reviewed in detail to provide in-depth understanding of the key factors governing the thermal stability of these materials. We also discuss applying the information about heat induced structural evolution in the study of electrochemically induced structural changes. All these discussions are expected to provide valuable insights for designing oxide cathode materials with significantly improved structural stability for safe, long-life lithium ion batteries, as the safety of lithium-ion batteries is a critical issue; it is widely accepted that the thermal instability of the cathodes is one of the most critical factors in thermal runaway and related safety problems. C1 [Yu, Xiqian; Hu, Enyuan; Bak, Seongmin; Zhou, Yong-Ning; Yang, Xiao-Qing] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. RP Yang, XQ (reprint author), Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. EM xyang@bnl.gov RI Hu, Enyuan/D-7492-2016; Yu, Xiqian/B-5574-2014; Bak, Seong Min/J-4597-2013; OI Hu, Enyuan/0000-0002-1881-4534; Yu, Xiqian/0000-0001-8513-518X; Bak, Seong-Min/0000-0002-1626-5949 FU U.S. Department of Energy, the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies [DE-SC0012704] FX Project supported by the U.S. Department of Energy, the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies (Grant No. DE-SC0012704). NR 70 TC 2 Z9 2 U1 18 U2 61 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1674-1056 EI 1741-4199 J9 CHINESE PHYS B JI Chin. Phys. B PD JAN PY 2016 VL 25 IS 1 AR 018205 DI 10.1088/1674-1056/25/1/018205 PG 10 WC Physics, Multidisciplinary SC Physics GA DB4AM UT WOS:000368455100084 ER PT J AU Rubin, A Cooper, KM Leever, M Wimpenny, J Deering, C Rooney, T Gravley, D Yin, QZ AF Rubin, Allison Cooper, Kari M. Leever, Marissa Wimpenny, Josh Deering, Chad Rooney, Tyrone Gravley, Darren Yin, Qing-zhu TI Changes in magma storage conditions following caldera collapse at Okataina Volcanic Center, New Zealand SO CONTRIBUTIONS TO MINERALOGY AND PETROLOGY LA English DT Article DE Rhyolite; Taupo Volcanic Zone; Hf isotope; Zircon; Th-230-U-238 ID MODEL-AGE SPECTRA; ROTOITI ERUPTION; SILICIC MAGMA; U-TH; YELLOWSTONE CALDERA; LONG VALLEY; HALF-LIVES; TAUPO; ZIRCON; ZONE AB Large silicic volcanic centers produce both small rhyolitic eruptions and catastrophic caldera-forming eruptions. Although changes in trace element and isotopic compositions within eruptions following caldera collapse have been observed at rhyolitic volcanic centers such as Yellowstone and Long Valley, much still remains unknown about the ways in which magma reservoirs are affected by caldera collapse. We present U-238-Th-230 age, trace element, and Hf isotopic data from individual zircon crystals from four eruptions from the Okataina Volcanic Center, Taupo Volcanic Zone, New Zealand, in order to assess changes in trace element and isotopic composition of the reservoir following the 45-ka caldera-forming Rotoiti eruption. Our data indicate that (1) mixing of magmas derived from crustal melts and mantle melts takes place within the shallow reservoir; (2) while the basic processes of melt generation likely did not change significantly between pre- and post-caldera rhyolites, post-caldera zircons show increased trace element and isotopic heterogeneity that suggests a decrease in the degree of interconnectedness of the liquid within the reservoir following collapse; and (3) post-caldera eruptions from different vents indicate different storage times of the amalgamated melt prior to eruption. These data further suggest that the timescales needed to generate large volumes of eruptible melt may depend on the timescales needed to increase interconnectedness and achieve widespread homogenization throughout the reservoir. C1 [Rubin, Allison; Cooper, Kari M.; Yin, Qing-zhu] Univ Calif Davis, Dept Earth & Planetary Sci, Davis, CA 95616 USA. [Leever, Marissa; Wimpenny, Josh] Lawrence Livermore Natl Lab, Livermore, CA USA. [Deering, Chad] Michigan Technol Univ, Dept Geol & Min Engn & Sci, Houghton, MI 49931 USA. [Rooney, Tyrone] Michigan State Univ, Dept Geol Sci, E Lansing, MI 48824 USA. [Gravley, Darren] Univ Canterbury, Dept Geol Sci, Christchurch 1, New Zealand. RP Rubin, A (reprint author), Univ Calif Davis, Dept Earth & Planetary Sci, Davis, CA 95616 USA. EM aerubin@ucdavis.edu RI Rooney, Tyrone/B-4594-2010 FU National Science Foundation [EAR-0738749, EAR-1144945]; UC Davis; Geological Society of America FX This work was partially supported by National Science Foundation awards EAR-0738749 and EAR-1144945 to Kari Cooper, as well as by Durrell research grants from UC Davis and a Geological Society of America graduate student research grant to AER. We would also like to thank Jorge Vazquez and Matt Coble for their assistance on the SHRIMP-RG at the USGS/Stanford University facility, as well as Justin Glessner for his assistance with multicollector ICP-MS analyses and Mark Stelten for his valuable insights and help with sample preparation. NR 63 TC 0 Z9 0 U1 3 U2 6 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0010-7999 EI 1432-0967 J9 CONTRIB MINERAL PETR JI Contrib. Mineral. Petrol. PD JAN PY 2016 VL 171 IS 1 AR 4 DI 10.1007/s00410-015-1216-6 PG 18 WC Geochemistry & Geophysics; Mineralogy SC Geochemistry & Geophysics; Mineralogy GA DB7NO UT WOS:000368702600004 ER PT J AU Ono, FB Tappero, R Sparks, D Guilherme, LRG AF Ono, F. B. Tappero, R. Sparks, D. Guilherme, L. R. G. TI Investigation of arsenic species in tailings and windblown dust from a gold mining area SO ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH LA English DT Article DE Trace elements; Arsenic speciation; Bioaccessibility; Micro-XANES; Air particulates; Environmental pollution ID RAY-ABSORPTION SPECTROSCOPY; CHROMATE RETENTION MECHANISMS; HEALTH-RISK ASSESSMENT; MINE TAILINGS; IRON QUADRANGLE; SOILS; SPECIATION; BRAZIL; BIOACCESSIBILITY; BIOAVAILABILITY AB Research has shown the presence of high levels of arsenic (up to 2666 mg As kg(-1)) in tailings from a gold mining area of Brazil. This is an important point of attention, generating concerns about impacts on human health. Yet, a recent study showed that As bioaccessibility in the same area was very low (< 4.4 %). Thus, determination of the direct solid-phase speciation of As in the mine tailings and windblown dust is needed to explain this low bioaccessibility. Mine samples were collected from four subareas and windblown dust from eight sites. Synchrotron-based bulk-X-ray absorption near-edge structure (bulk-XANES) spectroscopy, micro-X-ray absorption near-edge structure (mu-XANES), and mu-X-ray fluorescence (mu-SXRF) spectroscopy were applied to determine As speciation. Bulk-XANES spectra indicated that As occurs as the As(V) oxidation state. Micro-XANES and mu-SXRF analyses revealed that As was also present as arsenopyrite (FeAsS) and its weathering products, but mostly it was As(V) as poorly crystalline ferric arsenate. This supports the findings of low bioaccessible As and highlights the importance of Fe oxides in immobilizing As in the terrestrial environment. All air particulate samples exhibited As-rich particles (up to 313 mg As kg(-1)). The air particulates exhibited solid-phase As species very similar to those found in the mine samples, which indicates that As in the windblown dust is not easily available. C1 [Ono, F. B.; Guilherme, L. R. G.] Univ Fed Lavras, Dept Soil Sci, BR-37200000 Lavras, MG, Brazil. [Tappero, R.] Brookhaven Natl Lab, Natl Synchrotron Light Source, Photon Sci, Beamline X27A, Upton, NY 11973 USA. [Sparks, D.] Univ Delaware, Delaware Environm Inst, Interdisciplinary Sci & Engn Lab, Newark, DE 19716 USA. RP Guilherme, LRG (reprint author), Univ Fed Lavras, Dept Soil Sci, CP 3037,Campus UFLA, BR-37200000 Lavras, MG, Brazil. EM guilherm@dcs.ufla.br FU CNPq; CAPES; FAPEMIG, Brazil; LNLS/ABTLuS/MCT [11781]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; U.S. Department of Energy-Geosciences [DE-FG02-92ER14244]; University of Delaware FX We gratefully acknowledge funding received from CNPq, CAPES, and FAPEMIG, Brazil. We acknowledge the Brazilian Synchrotron Light Laboratory-LNLS technical, scientific, and administrative staff for assisting with the bulk-XAS analysis (project 11781, supported by LNLS/ABTLuS/MCT). Use of the National Synchrotron Light Source (NSLS), Brookhaven National Laboratory, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. Beamline X27A at NSLS is supported in part by the U.S. Department of Energy-Geosciences (DE-FG02-92ER14244 to The University of Chicago-CARS). We would like to thank the Delaware Environmental Institute (DENIN) and Environmental Soil Chemistry research group of the University of Delaware, especially Cecily Moyer and Matt Siebecker for their assistance during the experimental analyses. Fabio Ono appreciates the Sandwich Doctorate fellowship for this work funded by Capes, and also the support of the University of Delaware. NR 44 TC 1 Z9 1 U1 6 U2 30 PU SPRINGER HEIDELBERG PI HEIDELBERG PA TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY SN 0944-1344 EI 1614-7499 J9 ENVIRON SCI POLLUT R JI Environ. Sci. Pollut. Res. PD JAN PY 2016 VL 23 IS 1 BP 638 EP 647 DI 10.1007/s11356-015-5304-y PG 10 WC Environmental Sciences SC Environmental Sciences & Ecology GA DB0LJ UT WOS:000368199300061 PM 26330325 ER PT S AU Kramer, S Laing, J Bosiljevec, T Gearhart, J Boyce, B AF Kramer, Sharlotte Laing, John Bosiljevec, Thomas Gearhart, Jhana Boyce, Brad BE Beese, AM Zehnder, AT Xia, S TI V-Notched Rail Test for Shear-Dominated Deformation of Ti-6Al-4V SO FRACTURE, FATIGUE, FAILURE AND DAMAGE EVOLUTION, VOL 8 SE Conference Proceedings of the Society for Experimental Mechanics Series LA English DT Proceedings Paper CT Annual Conference and Exposition of the Society-for-Experimental-Mechanics on Experimental and Applied Mechanics CY JUN 08-11, 2015 CL Costa Mesa, CA SP Soc Expt Mech DE Shear; Failure; Metals; Mechanical properties; Model calibration ID DUCTILE FRACTURE; GURSON MODEL; FAILURE AB Evermore sophisticated ductile plasticity and failure models demand experimental material characterization of shear behavior; yet, the mechanics community lacks a widely accepted, standard test method for shear-dominated deformation and failure of ductile metals. We investigated the use of the V-notched rail test, borrowed from the ASTM D7078 standard for shear testing of composites, for shear testing of Ti-6Al-4V titanium alloy sheet material, considering sheet rolling direction and quasi-static and transient load rates. In this paper, we discuss practical aspects of testing, modifications to the specimen geometry, and the experimental shear behavior of Ti-6Al-4V. Specimen installation, machine compliance, specimen-grip slip during testing, and specimen V-notched geometry all influenced the measured specimen behavior such that repeatable shear-dominated behavior was initially difficult to obtain. We will discuss the careful experimental procedure and set of measurements necessary to extract meaningful shear information for Ti-6Al-4V. We also evaluate the merits and deficiencies, including practicality of testing for engineering applications and quality of results, of the V-notched rail test for characterization of ductile shear behavior. C1 [Kramer, Sharlotte; Laing, John; Bosiljevec, Thomas; Gearhart, Jhana; Boyce, Brad] Sandia Natl Labs, 1515 Eubank SE, Albuquerque, NM 87123 USA. RP Kramer, S (reprint author), Sandia Natl Labs, 1515 Eubank SE, Albuquerque, NM 87123 USA. EM slkrame@sandia.gov NR 11 TC 0 Z9 0 U1 0 U2 4 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 2191-5644 BN 978-3-319-21611-9; 978-3-319-21610-2 J9 C PROC SOC EXP MECH PY 2016 VL 8 BP 51 EP 60 DI 10.1007/978-3-319-21611-9_7 PG 10 WC Mechanics SC Mechanics GA BE1TF UT WOS:000368505900007 ER PT J AU Gazis, R Kuo, A Riley, R Labutti, K Lipzen, A Lin, JY Amirebrahimi, M Hesse, CN Spatafora, JW Henrissat, B Hainaut, M Grigoriev, IV Hibbett, DS AF Gazis, Romina Kuo, Alan Riley, Robert Labutti, Kurt Lipzen, Anna Lin, Junyan Amirebrahimi, Mojgan Hesse, Cedar N. Spatafora, Joseph W. Henrissat, Bernard Hainaut, Matthieu Grigoriev, Igor V. Hibbett, David S. TI The genome of Xylona heveae provides a window into fungal endophytism SO FUNGAL BIOLOGY LA English DT Article DE CAZymes; Glycoside hydrolases; Horizontally transmitted endophytes; Sapwood endophytes; Symbiotaphrina; Trinosporium ID PLANT-PATHOGENIC FUNGI; SECONDARY METABOLISM; FILAMENTOUS FUNGI; DECAY MECHANISMS; NATURAL-PRODUCTS; HOST PREFERENCE; LIFE-STYLE; TRANSPORTERS; DIVERSITY; PROTEIN AB Xylona heveae has only been isolated as an endophyte of rubber trees. In an effort to understand the genetic basis of endophytism, we compared the genome contents of X. heveae and 36 other Ascomycota with diverse lifestyles and nutritional modes. We focused on genes that are known to be important in the host fungus interaction interface and that presumably have a role in determining the lifestyle of a fungus. We used phylogenomic data to infer the higher-level phylogenetic position of the Xylonomycetes, and mined ITS sequences to explore its taxonomic and ecological diversity. The X. heveae genome contains a low number of enzymes needed for plant cell wall degradation, suggesting that Xylona is a highly adapted specialist and likely dependent on its host for survival. The reduced repertoire of carbohydrate active enzymes could reflect an adaptation to intercellulary growth and to the avoidance of the host's immune system, suggesting that Xylona has a strictly endophytic lifestyle. Phylogenomic data resolved the position of Xylonomycetes as sister to Lecanoromycetes and Eurotiomycetes and placed the beetle-endosymbiont Symbiotaphrina as a member of this class. ITS data revealed that Trinosporium is also part of the Xylonomycetes, extending the taxonomic and ecological diversity of this group. (C) 2015 The British Mycological Society. Published by Elsevier Ltd. All rights reserved. C1 [Gazis, Romina; Hibbett, David S.] Clark Univ, Dept Biol, 950 Main St, Worcester, MA 01610 USA. [Kuo, Alan; Riley, Robert; Labutti, Kurt; Lipzen, Anna; Lin, Junyan; Amirebrahimi, Mojgan; Grigoriev, Igor V.] US DOE, Joint Genome Inst, 2800 Mitchell Dr, Walnut Creek, CA 94598 USA. [Hesse, Cedar N.; Spatafora, Joseph W.] Oregon State Univ, Dept Bot & Plant Pathol, Corvallis, OR 97331 USA. [Hesse, Cedar N.] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM USA. [Henrissat, Bernard; Hainaut, Matthieu] Aix Marseille Univ, CNRS, UMR 7257, Marseille, France. [Henrissat, Bernard] Aix Marseille Univ, Architecture & Fonct Macromol Biol, F-13288 Marseille 9, France. [Henrissat, Bernard] King Abdulaziz Univ, Dept Biol Sci, Jeddah 21589, Saudi Arabia. RP Gazis, R (reprint author), Clark Univ, Dept Biol, 950 Main St, Worcester, MA 01610 USA. EM rgazis@clarku.edu RI Fac Sci, KAU, Biol Sci Dept/L-4228-2013 FU NSF [DEB-12008809]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX We are grateful to Betsy Arnold and Kayla Arendt for providing a pure culture of X. heveae. We thank Daniele Armaleo, Gohn Glanden, Paul Dyer and Christopher Schardl for granting us permission to use genomic data from C. grayi, xylariaceous endophytes, X. parietina and E. festucae, respectively. We also thank Pedro Crous and Cony Decock for providing a culture of T. guianense in addition to collection data and to Dimitrios Floudas and Laszlo Nagy for their very helpful comments on this article. R. Gazis worked on this article while a postdoctoral fellow in the Open Tree of Life project, supported by the NSF (Grant # DEB-12008809). The work conducted by the U.S. Department of Energy Joint Genome Institute is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 92 TC 2 Z9 2 U1 7 U2 22 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1878-6146 EI 1878-6162 J9 FUNGAL BIOL-UK JI Fungal Biol. PD JAN PY 2016 VL 120 IS 1 BP 26 EP 42 DI 10.1016/j.funbio.2015.10.002 PG 17 WC Mycology SC Mycology GA DB8GC UT WOS:000368754200002 PM 26693682 ER PT J AU Maheshwari, K Jung, ES Meng, JY Morozov, V Vishwanath, V Kettimuthu, R AF Maheshwari, Ketan Jung, Eun-Sung Meng, Jiayuan Morozov, Vitali Vishwanath, Venkatram Kettimuthu, Rajkumar TI Workflow performance improvement using model-based scheduling over multiple clusters and clouds SO FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF ESCIENCE LA English DT Article DE System modeling; Workflow; Optimization; Swift; Clouds ID ENVIRONMENT; MANAGEMENT; SYSTEM AB In recent years, a variety of computational sites and resources have emerged, and users often have access to multiple resources that are distributed. These sites are heterogeneous in nature and performance of different tasks in a workflow varies from one site to another. Additionally, users typically have a limited resource allocation at each site capped by administrative policies. In such cases, judicious scheduling strategy is required in order to map tasks in the workflow to resources so that the workload is balanced among sites and the overhead is minimized in data transfer. Most existing systems either run the entire workflow in a single site or use naive approaches to distribute the tasks across sites or leave it to the user to optimize the allocation of tasks to distributed resources. This results in a significant loss in productivity. We propose a multi-site workflow scheduling technique that uses performance models to predict the execution time on resources and dynamic probes to identify the achievable network throughput between sites. We evaluate our approach using real world applications using the Swift parallel and distributed execution framework. We use two distinct computational environments-geographically distributed multiple clusters and multiple clouds. We show that our approach improves the resource utilization and reduces execution time when compared to the default schedule. (c) 2015 Elsevier B.V. All rights reserved. C1 [Maheshwari, Ketan; Jung, Eun-Sung; Kettimuthu, Rajkumar] Argonne Natl Lab, Div Math & Comp Sci, Argonne, IL 60439 USA. [Meng, Jiayuan; Morozov, Vitali; Vishwanath, Venkatram] Argonne Natl Lab, Leadership Comp Facil Div, Argonne, IL 60439 USA. RP Maheshwari, K (reprint author), Argonne Natl Lab, Div Math & Comp Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. EM ketan@anl.gov; esjung@mcs.anl.gov; meng.jiayuan@gmail.com; morozov@anl.gov; venkatv@mcs.anl.gov; kettimut@mcs.anl.gov FU US Department of Energy, Office of Science, Advanced Scientific Computing Research; RAMSES project [DE-AC02-06CH11357] FX We thank Gail Pieper of Argonne for proofreading help. This work was supported in part by the US Department of Energy, Office of Science, Advanced Scientific Computing Research, and the RAMSES project under Contract DE-AC02-06CH11357. NR 40 TC 2 Z9 2 U1 1 U2 10 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-739X EI 1872-7115 J9 FUTURE GENER COMP SY JI Futur. Gener. Comp. Syst. PD JAN PY 2016 VL 54 BP 206 EP 218 DI 10.1016/j.future.2015.03.017 PG 13 WC Computer Science, Theory & Methods SC Computer Science GA DB3AZ UT WOS:000368383200016 ER PT J AU Whitfield, RE Goossens, DJ Welberry, TR AF Whitfield, Ross E. Goossens, Darren J. Welberry, T. Richard TI Total scattering and pair distribution function analysis in modelling disorder in PZN (PbZn1/3Nb2/3O3) SO IUCRJ LA English DT Article DE total scattering; pair distribution function analysis; modelling disorder; PZN; single-crystal diffuse scattering ID DIFFUSE-SCATTERING; RELAXOR FERROELECTRICS; POWDER DIFFRACTOMETER; MONTE-CARLO; PROGRAM; PEROVSKITES; SIMULATION AB The ability of the pair distribution function (PDF) analysis of total scattering (TS) from a powder to determine the local ordering in ferroelectric PZN (PbZn1/3Nb2/3O3) has been explored by comparison with a model established using single-crystal diffuse scattering (SCDS). While X-ray PDF analysis is discussed, the focus is on neutron diffraction results because of the greater extent of the data and the sensitivity of the neutron to oxygen atoms, the behaviour of which is important in PZN. The PDF was shown to be sensitive to many effects not apparent in the average crystal structure, including variations in the B-site-O separation distances and the fact that < 110 > Pb2+ displacements are most likely. A qualitative comparison between SCDS and the PDF shows that some features apparent in SCDS were not apparent in the PDF. These tended to pertain to short-range correlations in the structure, rather than to interatomic separations. For example, in SCDS the short-range alternation of the B-site cations was quite apparent in diffuse scattering at (1/2 1/ 2 1/ 2), whereas it was not apparent in the PDF. C1 [Whitfield, Ross E.; Goossens, Darren J.; Welberry, T. Richard] Australian Natl Univ, Res Sch Chem, GPO Box 4, Canberra, ACT 0200, Australia. [Whitfield, Ross E.] Oak Ridge Natl Lab, Neutron Data Anal & Visualizat, Oak Ridge, TN 37831 USA. [Goossens, Darren J.] Univ New S Wales, Sch Phys Environm & Math Sci, Canberra, ACT 2600, Australia. RP Whitfield, RE (reprint author), Australian Natl Univ, Res Sch Chem, GPO Box 4, Canberra, ACT 0200, Australia.; Whitfield, RE (reprint author), Oak Ridge Natl Lab, Neutron Data Anal & Visualizat, Oak Ridge, TN 37831 USA. EM whitfieldre@ornl.gov RI Welberry, Thomas/H-7847-2014; OI Welberry, Thomas/0000-0002-6906-9191; Whitfield, Ross/0000-0002-9852-1044 FU Australian Institute of Nuclear Science and Engineering; Australian Research Council; NCI National Facility at the ANU; US Department of Energy Office of Basic Energy Sciences; DOE [DE-AC52-06NA25396]; US DOE, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Scientific User Facilities Division, Office of Basic Energy Sciences, US DOE FX DJG and REW gratefully acknowledge the support of the Australian Institute of Nuclear Science and Engineering. The support of the Australian Research Council and the NCI National Facility at the ANU is also gratefully acknowledged. This work has benefitted from the use of the NPDF instrument at the Lujan Center, Los Alamos Neutron Science Center, funded by the US Department of Energy Office of Basic Energy Sciences. Los Alamos National Laboratory is operated by Los Alamos National Security LLC under DOE Contract No. DE-AC52-06NA25396. Use of the Advanced Photon Source was supported by the US DOE, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. Part of this research was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, US DOE. NR 37 TC 4 Z9 4 U1 2 U2 12 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 2052-2525 J9 IUCRJ JI IUCrJ PD JAN PY 2016 VL 3 BP 20 EP 31 DI 10.1107/S2052252515018722 PN 1 PG 12 WC Chemistry, Multidisciplinary; Crystallography; Materials Science, Multidisciplinary SC Chemistry; Crystallography; Materials Science GA DB5YV UT WOS:000368590900005 PM 26870378 ER PT J AU Swift, TD Nguyen, H Erdman, Z Kruger, JS Nikolakis, V Vlachos, DG AF Swift, T. Dallas Nguyen, Hannah Erdman, Zachary Kruger, Jacob S. Nikolakis, Vladimiros Vlachos, Dionisios G. TI Tandem Lewis acid/Bronsted acid-catalyzed conversion of carbohydrates to 5-hydroxymethylfurfural using zeolite beta SO JOURNAL OF CATALYSIS LA English DT Article DE Tandem reactions; Biomass; Glucose; Fructose; HMF; Isomerization; Dehydration; Reaction kinetics; Zeolites ID PHASE FRUCTOSE DEHYDRATION; SOLID-ACID; LEVULINIC ACID; SN-BETA; ADSORPTION; GLUCOSE; EFFICIENT; KINETICS; ISOMERIZATION; SOLVENT AB We conduct a combined experimental and computational study to reveal the kinetics of tandem glucose isomerization and fructose dehydration to 5-hydroxymethylfurfural (HMF) over a bifunctional zeolite H-BEA-25 in water. The model accounts for multicomponent adsorption, homogeneous Bronsted acid catalyzed chemistry of fructose, intrinsic heterogeneous Lewis acid catalyzed isomerization, Bronsted acid catalyzed fructose dehydration, HMF rehydration, and humin formation chemistry. The octahedrally coordinated extra-framework Al sites catalyze glucose to fructose isomerization effectively. The activation energy for the isomerization in H-BEA-25 is between those reported for Ti-BEA and Sn-BEA. We reveal that tandem reactions exhibit multiple kinetic regimes. When a bifunctional catalyst with a fixed total number of acid sites is used (e.g., aluminosilicate zeolites), the HMF formation rate exhibits a volcano type curve vs. the Lewis to Bronsted acid site ratio. On the other hand, when the two types of sites are varied independently (e.g., in Sn-BEA and HCl), the HMF formation rate increases and then approaches a plateau with increasing Bronsted acid site density. These appear to be generic features of tandem reactions catalyzed by multiple or multifunctional catalysts. We show that materials with stronger sugar adsorption would produce HMF in significantly higher yields and higher rate than H-BEA. When HMF degradation reactions are suppressed, a ratio of Lewis to Bronsted acid sites of similar to 0.3 maximizes the HMF rate produced from glucose and the HMF yield (which is predicted to be similar to 60% at 130 degrees C). These predictions provide a framework for understanding and improving tandem reactions catalyzed by heterogeneous catalysts. (C) 2015 Elsevier Inc. All rights reserved. C1 [Swift, T. Dallas; Nguyen, Hannah; Kruger, Jacob S.; Nikolakis, Vladimiros; Vlachos, Dionisios G.] Univ Delaware, Catalysis Ctr Energy Innovat, Dept Chem & Biomol Engn, 221 Acad St, Newark, DE 19716 USA. [Erdman, Zachary] Univ Minnesota, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA. [Kruger, Jacob S.] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. RP Nikolakis, V; Vlachos, DG (reprint author), Univ Delaware, Catalysis Ctr Energy Innovat, Dept Chem & Biomol Engn, 221 Acad St, Newark, DE 19716 USA. EM vlad@udel.edu; vlachos@udel.edu OI Vlachos, Dionisios/0000-0002-6795-8403 FU Catalysis Center for Energy Innovation, an Energy Frontier Research Center - US Dept. of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001004] FX This work was supported as part of the Catalysis Center for Energy Innovation, an Energy Frontier Research Center funded by the US Dept. of Energy, Office of Science, Office of Basic Energy Sciences under award number DE-SC0001004. We would also like to acknowledge fruitful discussions with Prof. Ray Gorte. We would also like to thank Dr. Guangjin Hou for assistance with the 27Al NMR analysis and Brian Murphy for his help with the in situ FTIR adsorption experiments. NR 59 TC 12 Z9 12 U1 41 U2 124 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0021-9517 EI 1090-2694 J9 J CATAL JI J. Catal. PD JAN PY 2016 VL 333 BP 149 EP 161 DI 10.1016/j.jcat.2015.10.009 PG 13 WC Chemistry, Physical; Engineering, Chemical SC Chemistry; Engineering GA DB5QM UT WOS:000368568700015 ER PT J AU Posselt, DJ Fryxell, B Molod, A Williams, B AF Posselt, Derek J. Fryxell, Bruce Molod, Andrea Williams, Brian TI Quantitative Sensitivity Analysis of Physical Parameterizations for Cases of Deep Convection in the NASA GEOS-5 SO JOURNAL OF CLIMATE LA English DT Article ID SOUTH CHINA SEA; ATMOSPHERE RESPONSE EXPERIMENT; SUMMER MONSOON PRECIPITATION; GENERAL-CIRCULATION MODELS; SIMULATED RADAR DATA; ROOT KALMAN FILTER; TOGA-COARE; MICROPHYSICAL PARAMETERS; SINGLE-COLUMN; CLIMATE MODEL AB Parameterization of processes that occur on length scales too small to resolve on a computational grid is a major source of uncertainty in global climate models. This study investigates the relative importance of a number of parameters used in the Goddard Earth Observing System Model, version 5 (GEOS-5), atmospheric general circulation model, focusing on cloud, convection, and boundary layer parameterizations. Latin hypercube sampling is used to generate a few hundred sets of 19 candidate physics parameters, which are subsequently used to generate ensembles of single-column model realizations of cloud content, precipitation, and radiative fluxes for four different field campaigns. A Gaussian process model is then used to create a computationally inexpensive emulator for the simulation code that can be used to determine a measure of relative parameter sensitivity by sampling the response surface for a very large number of input parameter sets. Parameter sensitivities are computed for different geographic locations and seasons to determine whether the intrinsic sensitivity of the model parameterizations changes with season and location. The results indicate the same subset of parameters collectively control the model output across all experiments, independent of changes in the environment. These are the threshold relative humidity for cloud formation, the ice fall speeds, convective and large-scale autoconversion, deep convection relaxation time scale, maximum convective updraft diameter, and minimum ice effective radius. However, there are differences in the degree of parameter sensitivity between continental and tropical convective cases, as well as systematic changes in the degree of parameter influence and parameter-parameter interaction. C1 [Posselt, Derek J.; Fryxell, Bruce] Univ Michigan, Ann Arbor, MI 48109 USA. [Molod, Andrea] Univ Maryland, College Pk, MD 20742 USA. [Williams, Brian] Los Alamos Natl Lab, Los Alamos, NM USA. RP Posselt, DJ (reprint author), Univ Michigan, Dept Atmospher Ocean & Space Sci, 2455 Hayward St, Ann Arbor, MI 48109 USA. EM dposselt@umich.edu OI Williams, Brian/0000-0002-3465-4972 FU NASA Modeling Analysis and Prediction Grant [NNX09AJ43G] FX This work was supported by NASA Modeling Analysis and Prediction Grant NNX09AJ43G. The comments of two external reviewers were instrumental in helping us to focus the analysis and clarify the presentation. Simulations were run on NASA's Advanced Supercomputing Pleiades machine. NR 92 TC 0 Z9 0 U1 6 U2 17 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0894-8755 EI 1520-0442 J9 J CLIMATE JI J. Clim. PD JAN PY 2016 VL 29 IS 2 BP 455 EP 479 DI 10.1175/JCLI-D-15-0250.1 PG 25 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DB6OC UT WOS:000368633300002 ER PT J AU Caldwell, PM Zelinka, MD Taylor, KE Marvel, K AF Caldwell, Peter M. Zelinka, Mark D. Taylor, Karl E. Marvel, Kate TI Quantifying the Sources of Intermodel Spread in Equilibrium Climate Sensitivity SO JOURNAL OF CLIMATE LA English DT Article DE Physical Meteorology and Climatology; Climate sensitivity; Feedback; Forcing; Mathematical and statistical techniques; Statistics; Models and modeling; Climate models ID RADIATIVE KERNEL TECHNIQUE; OCEAN-ATMOSPHERE MODELS; FEEDBACK; DEPENDENCE; CLOUDS; ECMWF; CO2 AB This study clarifies the causes of intermodel differences in the global-average temperature response to doubled CO2, commonly known as equilibrium climate sensitivity (ECS). The authors begin by noting several issues with the standard approach for decomposing ECS into a sum of forcing and feedback terms. This leads to a derivation of an alternative method based on linearizing the effect of the net feedback. Consistent with previous studies, the new method identifies shortwave cloud feedback as the dominant source of intermodel spread in ECS. This new approach also reveals that covariances between cloud feedback and forcing, between lapse rate and longwave cloud feedbacks, and between albedo and shortwave cloud feedbacks play an important and previously underappreciated role in determining model differences in ECS. Defining feedbacks based on fixed relative rather than specific humidity (as suggested by Held and Shell) reduces the covariances between processes and leads to more straightforward interpretations of results. C1 [Caldwell, Peter M.; Zelinka, Mark D.; Taylor, Karl E.; Marvel, Kate] Lawrence Livermore Natl Lab, L-103,POB 808, Livermore, CA 94566 USA. [Marvel, Kate] NASA, Goddard Inst Space Studies, New York, NY 10025 USA. RP Caldwell, PM (reprint author), Lawrence Livermore Natl Lab, L-103,POB 808, Livermore, CA 94566 USA. EM caldwell19@llnl.gov RI Taylor, Karl/F-7290-2011; Zelinka, Mark/C-4627-2011 OI Taylor, Karl/0000-0002-6491-2135; Zelinka, Mark/0000-0002-6570-5445 FU Office of Science (BER) at Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; BER's Regional and Global Climate Modeling (RGCM) Program FX We would like to acknowledge the modeling groups [the Program for Climate Model Diagnosis and Intercomparison (PCMDI) and the World Climate Research Programme's Working Group on Coupled Modelling] for their roles in making available the CMIP5 multimodel dataset. Thanks also go to Thomas Reichler for making his WMO tropopause code publicly available. Support for these datasets is provided by the U.S. Department of Energy (DOE) Office of Science. This work was supported by the Office of Science (BER) at Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. All authors were supported by BER's Regional and Global Climate Modeling (RGCM) Program. NR 38 TC 2 Z9 2 U1 3 U2 16 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0894-8755 EI 1520-0442 J9 J CLIMATE JI J. Clim. PD JAN PY 2016 VL 29 IS 2 BP 513 EP 524 DI 10.1175/JCLI-D-15-0352.1 PG 12 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DB6OH UT WOS:000368633800001 ER PT J AU Pedersen, RA Cvijanovic, I Langen, PL Vinther, BM AF Pedersen, Rasmus A. Cvijanovic, Ivana Langen, Peter L. Vinther, Bo M. TI The Impact of Regional Arctic Sea Ice Loss on Atmospheric Circulation and the NAO SO JOURNAL OF CLIMATE LA English DT Article DE Geographic location; entity; Arctic; Sea ice; Circulation; Dynamics; Atmospheric circulation; Atm; Ocean Structure; Phenomena; North Atlantic Oscillation; Models and modeling; General circulation models ID NORTH-ATLANTIC OSCILLATION; CLIMATE MODEL; WINTER CIRCULATION; EASTWARD SHIFT; AMPLIFICATION; CCM3; VARIABILITY; SENSITIVITY; STORMINESS; SIMULATION AB Reduction of the Arctic sea ice cover can affect the atmospheric circulation and thus impact the climate beyond the Arctic. The atmospheric response may, however, vary with the geographical location of sea ice loss. The atmospheric sensitivity to the location of sea ice loss is studied using a general circulation model in a configuration that allows combination of a prescribed sea ice cover and an active mixed layer ocean. This hybrid setup makes it possible to simulate the isolated impact of sea ice loss and provides a more complete response compared to experiments with fixed sea surface temperatures. Three investigated sea ice scenarios with ice loss in different regions all exhibit substantial near-surface warming, which peaks over the area of ice loss. The maximum warming is found during winter, delayed compared to the maximum sea ice reduction. The wintertime response of the midlatitude atmospheric circulation shows a nonuniform sensitivity to the location of sea ice reduction. While all three scenarios exhibit decreased zonal winds related to high-latitude geopotential height increases, the magnitudes and locations of the anomalies vary between the simulations. Investigation of the North Atlantic Oscillation reveals a high sensitivity to the location of the ice loss. The northern center of action exhibits clear shifts in response to the different sea ice reductions. Sea ice loss in the Atlantic and Pacific sectors of the Arctic cause westward and eastward shifts, respectively. C1 [Pedersen, Rasmus A.; Vinther, Bo M.] Univ Copenhagen, Niels Bohr Inst, Ctr Ice & Climate, Juliane Maries Vej 30, DK-2100 Copenhagen, Denmark. [Pedersen, Rasmus A.; Langen, Peter L.] Danish Meteorol Inst, Climate & Arctic Res, Copenhagen, Denmark. [Cvijanovic, Ivana] Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, Livermore, CA USA. RP Pedersen, RA (reprint author), Univ Copenhagen, Niels Bohr Inst, Ctr Ice & Climate, Juliane Maries Vej 30, DK-2100 Copenhagen, Denmark. EM anker@nbi.ku.dk RI Pedersen, Rasmus/P-5388-2015 OI Pedersen, Rasmus/0000-0002-4659-8031 FU European Research Council under the European Union's Seventh Framework Programme (FP7)/ERC, ice2ice project [610055]; Danish National Research Foundation through the Centre for Ice and Climate at the Niels Bohr Institute FX The authors thank Ken Caldeira for invaluable suggestions for the experiments and analysis. We are grateful to the Department of Global Ecology at the Carnegie Institution for Science in Stanford, California, for hosting R. Pedersen and facilitating this research, and to the Center for Computational Earth and Environmental Science at Stanford University for providing the computational resources required for this project. The research leading to these results has received funding from the European Research Council under the European Union's Seventh Framework Programme (FP7/2007-2013)/ERC Grant Agreement 610055 as part of the ice2ice project. The authors acknowledge the support of the Danish National Research Foundation through the Centre for Ice and Climate at the Niels Bohr Institute. We thank the editor and three anonymous reviewers for insightful suggestions that helped improve the manuscript. NR 64 TC 6 Z9 6 U1 5 U2 16 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0894-8755 EI 1520-0442 J9 J CLIMATE JI J. Clim. PD JAN PY 2016 VL 29 IS 2 BP 889 EP 902 DI 10.1175/JCLI-D-15-0315.1 PG 14 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DB6QO UT WOS:000368640200003 ER PT J AU Berry, PC Heintz, PH Siergiej, D AF Berry, P. C. Heintz, P. H. Siergiej, D. TI Radiation Dose to an Internal Component SO MATERIALS EVALUATION LA English DT Article DE dosimetry; heterogeneity correction; megavolt energy; radiography ID INTERFACES AB The advent of digital radiography and high-speed cone beam computed tomography for routine nondestructive testing has revolutionized industrial inspection and quality assurance programs over the past decade. While exposure time for a single digital radiography image is typically much less than that required to obtain a comparable film-screen image, the large number of sequential digital radiography images generated during today's digital radiography and computed tomography inspections can result in significantly higher overall radiation dosage as compared to when film screen was the standard radiographic technique. Knowing the internal dose received by both the digital X-ray panel and the individual internal components in a part under inspection can help avoid unexpected damage and assist in performing failure analysis. This paper reviews the source-to-surface technique to manually calculate radiation dose at an internal interface for source energies in the megaelectronvolt range, typical of those encountered when testing larger industrial objects, and provides examples demonstrating the calculation of the various parameters required. A future paper will discuss required modifications for applications in the kilovolt range. C1 [Berry, P. C.; Heintz, P. H.] Univ New Mexico, Dept Radiol, Albuquerque, NM 87131 USA. [Berry, P. C.] Los Alamos Natl Lab, Los Alamos, NM USA. [Siergiej, D.] Univ New Mexico, Canc Ctr, Albuquerque, NM 87131 USA. RP Berry, PC (reprint author), Univ New Mexico, Dept Radiol, Albuquerque, NM 87131 USA. NR 13 TC 0 Z9 0 U1 2 U2 2 PU AMER SOC NONDESTRUCTIVE TEST PI COLUMBUS PA 1711 ARLINGATE LANE PO BOX 28518, COLUMBUS, OH 43228-0518 USA SN 0025-5327 J9 MATER EVAL JI Mater. Eval. PD JAN PY 2016 VL 74 IS 1 BP 90 EP 95 PG 6 WC Materials Science, Characterization & Testing SC Materials Science GA DB3BG UT WOS:000368383900013 ER PT S AU Chambers, RS Stavig, ME Tandon, R AF Chambers, Robert S. Stavig, Mark E. Tandon, Rajan BE Ralph, C Silberstein, M Thakre, PR Singh, R TI Viscoelasticity of Glass-Forming Materials: What About Inorganic Sealing Glasses? SO MECHANICS OF COMPOSITE AND MULTIFUNCTIONAL MATERIALS, VOL 7 SE Conference Proceedings of the Society for Experimental Mechanics Series LA English DT Proceedings Paper CT Annual Conference and Exposition of Society-for-Experimental-Mechanics on Experimental and Applied Mechanics CY JUN 08-11, 2015 CL Costa Mesa, CA SP Soc Experimental Mech DE Nonlinear; Viscoelasticity; Polymers; Modeling; Glasses ID THERMODYNAMICALLY CONSISTENT; TEMPERATURE DEPENDENCE; POLYMERS; MODEL; RELAXATION AB Glass forming materials like polymers exhibit a variety of complex, nonlinear, time-dependent relaxations in volume, enthalpy and stress, all of which affect material performance and aging. Durable product designs rely on the capability to predict accurately how these materials will respond to mechanical loading and temperature regimes over prolonged exposures to operating environments. This cannot be achieved by developing a constitutive framework to fit only one or two types of experiments. Rather, it requires a constitutive formalism that is quantitatively predictive to engineering accuracy for the broad range of observed relaxation behaviors. Moreover, all engineering analyses must be performed from a single set of material model parameters. The rigorous nonlinear viscoelastic Potential Energy Clock (PEC) model and its engineering phenomenological equivalent, the Simplified Potential Energy Clock (SPEC) model, were developed to fulfill such roles and have been applied successfully to thermoplastics and filled and unfilled thermosets. Recent work has provided an opportunity to assess the performance of the SPEC model in predicting the viscoelastic behavior of an inorganic sealing glass. This presentation will overview the history of PEC and SPEC and describe the material characterization, model calibration and validation associated with the high Tg (similar to 460 degrees C) sealing glass. C1 [Chambers, Robert S.; Stavig, Mark E.; Tandon, Rajan] Sandia Natl Labs, POB 8500, Albuquerque, NM 87185 USA. RP Chambers, RS (reprint author), Sandia Natl Labs, POB 8500, Albuquerque, NM 87185 USA. EM rtandon@sandia.gov NR 7 TC 0 Z9 0 U1 0 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 2191-5644 BN 978-3-319-21762-8; 978-3-319-21761-1 J9 C PROC SOC EXP MECH PY 2016 BP 81 EP 88 DI 10.1007/978-3-319-21762-8_10 PG 8 WC Engineering, Mechanical; Materials Science, Multidisciplinary SC Engineering; Materials Science GA BE1SW UT WOS:000368488900010 ER PT S AU Neilsen, MK Lu, WY Scherzinger, WM Hinnerichs, TD Lo, CS AF Neilsen, Michael K. Lu, Wei-Yang Scherzinger, William M. Hinnerichs, Terry D. Lo, Chi S. BE Ralph, C Silberstein, M Thakre, PR Singh, R TI Unified Creep Plasticity Damage (UCPD) Model for Rigid Polyurethane Foams SO MECHANICS OF COMPOSITE AND MULTIFUNCTIONAL MATERIALS, VOL 7 SE Conference Proceedings of the Society for Experimental Mechanics Series LA English DT Proceedings Paper CT Annual Conference and Exposition of Society-for-Experimental-Mechanics on Experimental and Applied Mechanics CY JUN 08-11, 2015 CL Costa Mesa, CA SP Soc Experimental Mech DE Polyurethane foam; Cellular solid; Constitutive model; Fracture; Unified Creep Plasticity AB Experiments were performed to characterize the mechanical response of several different rigid polyurethane foams to large deformation. In these experiments, the effects of load path, loading rate, and temperature were investigated. Results from these experiments indicated that rigid polyurethane foams exhibit significant damage, volumetric and deviatoric plasticity when they are compressed. Rigid polyurethane foams were also found to be extremely strain-rate and temperature dependent. These foams are also rather brittle and crack when loaded to small strains in tension or to larger strains in compression. Thus, a phenomenological Unified Creep Plasticity Damage (UCPD) model was developed to describe the mechanical response of these foams to large deformation at a variety of temperatures and strain rates. This paper includes a description of recent experiments and experimental findings. Next, development of a UCPD model for rigid, polyurethane foams is described. Finite element simulations with the new UCPD model are compared with experimental results to show behavior that can be captured with this model. C1 [Neilsen, Michael K.; Scherzinger, William M.; Hinnerichs, Terry D.; Lo, Chi S.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Lu, Wei-Yang] Sandia Natl Labs, Livermore, CA 94551 USA. RP Neilsen, MK (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM mkneils@sandia.gov NR 9 TC 0 Z9 0 U1 1 U2 4 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 2191-5644 BN 978-3-319-21762-8; 978-3-319-21761-1 J9 C PROC SOC EXP MECH PY 2016 BP 89 EP 97 DI 10.1007/978-3-319-21762-8_11 PG 9 WC Engineering, Mechanical; Materials Science, Multidisciplinary SC Engineering; Materials Science GA BE1SW UT WOS:000368488900011 ER PT S AU Li, WL Brown, EN Rae, PJ Gazonas, G Negahban, M AF Li, Wenlong Brown, Eric N. Rae, Philip J. Gazonas, George Negahban, Mehrdad BE Ralph, C Silberstein, M Thakre, PR Singh, R TI Mechanical Characterization and Preliminary Modeling of PEEK SO MECHANICS OF COMPOSITE AND MULTIFUNCTIONAL MATERIALS, VOL 7 SE Conference Proceedings of the Society for Experimental Mechanics Series LA English DT Proceedings Paper CT Annual Conference and Exposition of Society-for-Experimental-Mechanics on Experimental and Applied Mechanics CY JUN 08-11, 2015 CL Costa Mesa, CA SP Soc Experimental Mech DE Poly-ether-ether-ketone (PEEK); Equilibrium stress; Plastic flow; Anisotropic elasticity; Mechanical modeling ID GLASSY POLYCARBONATE; ANISOTROPIES; EVOLUTION; SHEAR AB Poly-ether-ether-ketone (PEEK) is a high-performance semi-crystalline polymer with mechanical and thermal stability characteristics that are superior to most tough polymers. The mechanical characteristics of this polymer are modeled over a broad range of mechanical loading conditions using a thermodynamically consistent modeling process. This preliminary model, which ignores the thermal response and the possible recrystallization of this material during loading, shows an outstanding ability to capture the multidimensional nonlinear response of PEEK up to 60 % compression, with loading rates from 0.0001 to 3000 1/s at room temperature. The model includes the measured anisotropy in the wave response that develops with plastic flow, captures the evolution of the measured equilibrium stress, and correctly matches the evolution of the tangent modulus at equilibrium. This broad range of rates and experimental conditions are achieved by using a two-element nonlinear thermodynamically-consistent model. C1 [Li, Wenlong; Negahban, Mehrdad] Univ Nebraska, Mech & Mat Engn, Lincoln, NE 68588 USA. [Brown, Eric N.; Rae, Philip J.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [Gazonas, George] US Army Res Lab, Aberdeen Proving Ground, MD 21005 USA. RP Negahban, M (reprint author), Univ Nebraska, Mech & Mat Engn, Lincoln, NE 68588 USA. EM mnegahban@unl.edu OI Brown, Eric/0000-0002-6812-7820 NR 15 TC 0 Z9 0 U1 2 U2 8 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 2191-5644 BN 978-3-319-21762-8; 978-3-319-21761-1 J9 C PROC SOC EXP MECH PY 2016 BP 209 EP 218 DI 10.1007/978-3-319-21762-8_25 PG 10 WC Engineering, Mechanical; Materials Science, Multidisciplinary SC Engineering; Materials Science GA BE1SW UT WOS:000368488900025 ER PT S AU Lu, WY AF Lu, Wei-Yang BE Ralph, C Silberstein, M Thakre, PR Singh, R TI Compression of Silicone Foams SO MECHANICS OF COMPOSITE AND MULTIFUNCTIONAL MATERIALS, VOL 7 SE Conference Proceedings of the Society for Experimental Mechanics Series LA English DT Proceedings Paper CT Annual Conference and Exposition of Society-for-Experimental-Mechanics on Experimental and Applied Mechanics CY JUN 08-11, 2015 CL Costa Mesa, CA SP Soc Experimental Mech DE Silicone foam; Compression; Friction; Stress-strain; Soft materials AB Silicone foams are used as cushions for impact protection. They are soft and will recover from very large deformation with little damage. Understanding their compression behaviors in high performance environments and providing necessary calibration and validation data for constitutive models are highly important. Characterizing these soft materials, however, is quite challenging. In this study, the foam deformation is carefully studied. With a new compression experimental setup, the force and displacement fields at the foam-platen interface are examined in detail. These additional data will be used to compute the compressive stress-stain behavior of the soft material. The experimental method and foams compression results are presented. C1 [Lu, Wei-Yang] Sandia Natl Labs, Livermore, CA 94551 USA. RP Lu, WY (reprint author), Sandia Natl Labs, Livermore, CA 94551 USA. EM wlu@sandia.gov NR 0 TC 0 Z9 0 U1 1 U2 6 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 2191-5644 BN 978-3-319-21762-8; 978-3-319-21761-1 J9 C PROC SOC EXP MECH PY 2016 BP 225 EP 230 DI 10.1007/978-3-319-21762-8_27 PG 6 WC Engineering, Mechanical; Materials Science, Multidisciplinary SC Engineering; Materials Science GA BE1SW UT WOS:000368488900027 ER PT J AU Budworth, H Lee, DY McMurray, C Ross, C AF Budworth, H. Lee, D. Y. McMurray, C. Ross, C. TI Metabolic Biomarkers of Huntington Disease. SO NEUROTHERAPEUTICS LA English DT Meeting Abstract C1 [Budworth, H.; McMurray, C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. [Lee, D. Y.] Kookmin Univ, Dept Bio & Fermentat Convergence Technol, Seoul, South Korea. [Ross, C.] Johns Hopkins Med, Baltimore, MD USA. NR 0 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1933-7213 EI 1878-7479 J9 NEUROTHERAPEUTICS JI Neurotherapeutics PD JAN PY 2016 VL 13 IS 1 MA 4 BP 245 EP 245 PG 1 WC Clinical Neurology; Neurosciences; Pharmacology & Pharmacy SC Neurosciences & Neurology; Pharmacology & Pharmacy GA DB5SU UT WOS:000368574700034 ER PT J AU Mesina, GL Aumiller, DL Busehman, FX AF Mesina, G. L. Aumiller, D. L. Busehman, F. X. TI Extremely Accurate Sequential Verification of RELAP5-3D SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article DE RELAP5-3D; verification; governing equations AB Large computer programs like RELAP5-3D solve complex systems of governing, closure, and special process equations to model the underlying physics of thermal-hydraulic systems and include specialized physics for the modeling of nuclear power plants. Further, these programs incorporate other mechanisms for selecting optional code physics, input, output, data management, user interaction, and post-processing. Before being released to users, software quality assurance requires verification and validation. RELAP5-3D verification and validation are focused toward nuclear power plant applications. Verification ensures that the program is built right by checking that it meets its design specifications, comparing coding algorithms to equations, comparing calculations against analytical solutions, and the method of manufactured solutions. Sequential verification performs these comparisons initially, but thereafter only compares code calculations between consecutive code versions to demonstrate that no unintended changes have been introduced. An automated, highly accurate sequential verification method, based on previous work by Aumiller, has been developed for RELAP5-3D. It provides the ability to test that no unintended consequences result from code development. Moreover, it provides the means to test the following code capabilities: repeated time-step advancement, runs continued from a restart file, and performance of coupled analyses using the R5EXEC executive program. Analyses of the adequacy of the checks used in these comparisons are provided. C1 [Mesina, G. L.] Idaho Natl Lab, 2525 Fremont Ave, Idaho Falls, ID 83402 USA. [Aumiller, D. L.; Busehman, F. X.] Bettis Atom Power Lab, 814 Pittsburgh McKeesport Blvd, West Mifflin, PA 15122 USA. RP Mesina, GL (reprint author), Idaho Natl Lab, 2525 Fremont Ave, Idaho Falls, ID 83402 USA. EM george.mesina@inl.gov NR 14 TC 0 Z9 0 U1 1 U2 1 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5639 EI 1943-748X J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD JAN PY 2016 VL 182 IS 1 BP 1 EP 12 PG 12 WC Nuclear Science & Technology SC Nuclear Science & Technology GA DB5RN UT WOS:000368571400003 ER PT J AU Mesina, GL AF Mesina, G. L. TI A History of RELAP Computer Codes SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Editorial Material C1 [Mesina, G. L.] Idaho Natl Lab, 2525 Fremont Ave, Idaho Falls, ID 83402 USA. RP Mesina, GL (reprint author), Idaho Natl Lab, 2525 Fremont Ave, Idaho Falls, ID 83402 USA. NR 0 TC 0 Z9 0 U1 2 U2 2 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5639 EI 1943-748X J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD JAN PY 2016 VL 182 IS 1 BP V EP IX PG 5 WC Nuclear Science & Technology SC Nuclear Science & Technology GA DB5RN UT WOS:000368571400002 ER PT J AU Mesina, GL Aumiller, DL Buschman, FX Kyle, MR AF Mesina, G. L. Aumiller, D. L. Buschman, F. X. Kyle, M. R. TI Modeling Moving Systems with RELAP5-3D SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article DE RELAP5-3D; noninertial frame; Euler angles AB The RELAP5-3D code is typically used to model stationary, land-based, thermal-hydraulic systems and contains specialized physics for the modeling of nuclear power plants. It can also model thermal-hydraulic systems in other inertial and accelerating frames of reference. By changing the magnitude of the gravitational vector through user input, RELAP5-3D can model thermal-hydraulic systems on planets, moons, and space stations. Additionally, the field equations were modified to model thermal-hydraulic systems in a noninertial frame, such as occur onboard moving craft or during earthquakes for land-based systems. Transient body forces affect fluid flow in thermal-fluid machinery aboard accelerating crafts during rotational and translational accelerations. It is useful to express the equations of fluid motion in the accelerating frame of reference attached to the moving craft. However, careful treatment of the rotational and translational kinematics is required to accurately capture the physics of fluid motion. Correlations for flow at angles between horizontal and vertical are generated via interpolation because limited experimental data exist. Equations for three-dimensional fluid motion in a noninertial frame of reference are developed. Two different systems for describing rotational motion are presented, user input is discussed, and examples of a modeled simple thermal-hydraulic system undergoing both rotational and translational motion are provided. C1 [Mesina, G. L.] Idaho Natl Lab, 2525 Fremont Ave, Idaho Falls, ID 83402 USA. [Aumiller, D. L.; Buschman, F. X.; Kyle, M. R.] Bettis Atom Power Lab, 814 Pittsburgh McKeesport Blvd, West Mifflin, PA 15122 USA. RP Mesina, GL (reprint author), Idaho Natl Lab, 2525 Fremont Ave, Idaho Falls, ID 83402 USA. EM george.mesina@inl.gov NR 6 TC 1 Z9 1 U1 0 U2 0 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5639 EI 1943-748X J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD JAN PY 2016 VL 182 IS 1 BP 83 EP 95 PG 13 WC Nuclear Science & Technology SC Nuclear Science & Technology GA DB5RN UT WOS:000368571400007 ER PT J AU Rabiti, C Alfonsi, A Epiney, A AF Rabiti, C. Alfonsi, A. Epiney, A. TI New Simulation Schemes and Capabilities for the PHISICS/RELAP5-3D Coupled Suite SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article DE RELAP5-3D; PHISICS; depletion AB PHISICS (Parallel and Highly Innovative Simulation for INL Code System) is a reactor physics package developed at the Idaho National Laboratory. It is composed of several modules: a nodal and semi structured transport core solver (INSTANT), a depletion module (MRTAU), a time-dependent solver (TimeIntegrator), a cross-section interpolation and manipulation framework (MIXER), a criticality search module (CRITICALITY), and a fuel management and shuffling component (SHUFFLE). The PHISICS code has been coupled to the RELAP5-3D thermal-hydraulics code. Flexibility in the coupling among the different modules and with RELAP5-3D allows for several new integrated computational schemes and improvements with respect to current available options using NESTLE/RELAP5-3D. These schemes will be described in this paper. Moreover, the whole PHISICS package is fully parallelized, using the Message Passing Interface protocol. This allows for reduced computational times, while providing the capability to solve very detailed problems. C1 [Rabiti, C.; Alfonsi, A.] Idaho Natl Lab, Idaho Falls, ID 83415 USA. [Epiney, A.] Paul Scherrer Inst, Villigen, Switzerland. RP Rabiti, C (reprint author), Idaho Natl Lab, Idaho Falls, ID 83415 USA. EM cristian.rabiti@inl.gov OI Alfonsi, Andrea/0000-0003-2866-4346 NR 11 TC 1 Z9 1 U1 1 U2 1 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5639 EI 1943-748X J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD JAN PY 2016 VL 182 IS 1 BP 104 EP 118 PG 15 WC Nuclear Science & Technology SC Nuclear Science & Technology GA DB5RN UT WOS:000368571400009 ER PT J AU Garcia-Forner, N Adams, HD Sevanto, S Collins, AD Dickman, LT Hudson, PJ Zeppel, MJB Jenkins, M Powers, H Martinez-Vilalta, J McDowell, NG AF Garcia-Forner, Nuria Adams, Henry D. Sevanto, Sanna Collins, Adam D. Dickman, Lee T. Hudson, Patrick J. Zeppel, Melanie J. B. Jenkins, Michael W. Powers, Heath Martinez-Vilalta, Jordi McDowell, Nate G. TI Responses of two semiarid conifer tree species to reduced precipitation and warming reveal new perspectives for stomatal regulation SO PLANT CELL AND ENVIRONMENT LA English DT Article DE carbon starvation; drought; global change; hydraulic conductivity; hydraulic failure; increased temperature; iso- versus anisohydric behaviour; mortality; stomatal conductance ID PINYON-JUNIPER WOODLAND; CHANGE-TYPE DROUGHT; VAPOR-PRESSURE DEFICIT; LEAF GAS-EXCHANGE; REGIONAL DIE-OFF; PINUS-EDULIS; ANISOHYDRIC BEHAVIORS; VEGETATION MORTALITY; EVAPORATIVE DEMAND; CARBON METABOLISM AB Relatively anisohydric species are predicted to be more predisposed to hydraulic failure than relatively isohydric species, as they operate with narrower hydraulic safety margins. We subjected co-occurring anisohydric Juniperus monosperma and isohydric Pinus edulis trees to warming, reduced precipitation, or both, and measured their gas exchange and hydraulic responses. We found that reductions in stomatal conductance and assimilation by heat and drought were more frequent during relatively moist periods, but these effects were not exacerbated in the combined heat and drought treatment. Counter to expectations, both species exhibited similar gs temporal dynamics in response to drought. Further, whereas P. edulis exhibited chronic embolism, J. monosperma showed very little embolism due to its conservative stomatal regulation and maintenance of xylem water potential above the embolism entry point. This tight stomatal control and low levels of embolism experienced by juniper refuted the notion that very low water potentials during drought are associated with loose stomatal control and with the hypothesis that anisohydric species are more prone to hydraulic failure than isohydric species. Because direct association of stomatal behaviour with embolism resistance can be misleading, we advocate consideration of stomatal behaviour relative to embolism resistance for classifying species drought response strategies. C1 [Garcia-Forner, Nuria; Martinez-Vilalta, Jordi] CREAF, Cerdanyola Del Valles 08193, Spain. [Garcia-Forner, Nuria; Martinez-Vilalta, Jordi] Univ Autonoma Barcelona, Cerdanyola Del Valles 08193, Spain. [Adams, Henry D.; Sevanto, Sanna; Collins, Adam D.; Dickman, Lee T.; Powers, Heath; McDowell, Nate G.] Los Alamos Natl Lab, Earth & Environm Sci Div, Los Alamos, NM 87545 USA. [Hudson, Patrick J.] Univ New Mexico, Dept Biol, Albuquerque, NM 87131 USA. [Zeppel, Melanie J. B.] Macquarie Univ, Dept Biol Sci, Sydney, NSW 2109, Australia. [Jenkins, Michael W.] Univ Calif Santa Cruz, Dept Environm Studies, Santa Cruz, CA 95064 USA. RP Garcia-Forner, N (reprint author), CREAF, Cerdanyola Del Valles 08193, Spain. EM n.garcia@creaf.uab.es RI Martinez-Vilalta, Jordi/D-3385-2014; OI Martinez-Vilalta, Jordi/0000-0002-2332-7298; Zeppel, Melanie/0000-0002-5510-0936; Garcia-Forner, Nuria/0000-0002-7788-0718 FU DOE-Office of Science, Office of Biological and Environmental Research; Spanish Ministry of Economy and Competitiveness (MINECO) [CGL2013-46808-R]; FPI scholarship from the MINECO [CGL2010-16373]; Australian Research Council Early Career Researcher fellowship (DECRA); Los Alamos National Laboratory LDRD FX We would like to thank the research assistant Jessica Wilks who was involved in this study. This study was supported by DOE-Office of Science, Office of Biological and Environmental Research, the Spanish Ministry of Economy and Competitiveness (MINECO) via competitive grant CGL2013-46808-R. N.G.F. was supported by an FPI scholarship from the MINECO associated to grant CGL2010-16373. M.Z. was supported by an Australian Research Council Early Career Researcher fellowship (DECRA). H.D.A. was supported by Los Alamos National Laboratory LDRD Director's Fellowship. NR 54 TC 15 Z9 15 U1 17 U2 51 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 JAN PY 2016 VL 39 IS 1 BP 38 EP 49 DI 10.1111/pce.12588 PG 12 WC Plant Sciences SC Plant Sciences GA DB4QZ UT WOS:000368499500005 PM 26081870 ER PT J AU Fuerst, TF Reese, MO Wolden, CA AF Fuerst, Thomas F. Reese, Matthew O. Wolden, Colin A. TI PECVD Synthesis of Flexible Optical Coatings for Renewable Energy Applications SO PLASMA PROCESSES AND POLYMERS LA English DT Article DE nanolayers; optical coatings; plasma-enhanced chemical vapor deposition (PECVD); silicone ID TIO2/SIO2 MULTILAYER; ANATASE TIO2; THIN-FILMS; DEPOSITION; TECHNOLOGY; POLYMERS; MIRRORS AB The design, fabrication, and evaluation of flexible, multilayer optical coatings deposited by plasma-enhanced chemical vapor deposition at low temperature are demonstrated using hybrid nanolaminates consisting of TiO2 and silicone (SiOxCyHz) as the high and low refractive index materials, respectively. A broadband anti-reflection coating was designed and deposited onto a variety of substrates including flexible polyethylene terephthalate (PET) and CdTe solar cells which was shown to increase absolute transmission by an average of 3% over 410-850nm wavelengths and results in a commensurate increase in short circuit current density. An infrared reflector was designed and applied to PET which was found to provide 70% reflectance in the near-IR while maintaining >80% transmittance for visible light. The optical performance of these flexible coatings on PET remained unchanged after automated bend testing, and were shown to be robust with respect to humidity and thermal shock tests. C1 [Fuerst, Thomas F.; Wolden, Colin A.] Colorado Sch Mines, Dept Chem & Biol Engn, 1500 Illinois St, Golden, CO 80401 USA. [Reese, Matthew O.] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. RP Wolden, CA (reprint author), Colorado Sch Mines, Dept Chem & Biol Engn, 1500 Illinois St, Golden, CO 80401 USA. EM cwolden@mines.edu FU Colorado Office of Economic Development and International Trade; U.S. Department of Energy through the SunShot Foundational Program to Advance Cell Efficiency (F-PACE) [DE-AC36-08-GO28308] FX We would like to thank the Colorado Office of Economic Development and International Trade for financial support of this work. We greatly appreciate Ms. Jiaojiao Li for providing solar cells and conducting J-V measurements through the support of the Bay Area Photovoltaic Consortium. MR was supported by the U.S. Department of Energy through the SunShot Foundational Program to Advance Cell Efficiency (F-PACE) under Contract No. DE-AC36-08-GO28308. NR 36 TC 0 Z9 0 U1 2 U2 5 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1612-8850 EI 1612-8869 J9 PLASMA PROCESS POLYM JI Plasma Process. Polym. PD JAN PY 2016 VL 13 IS 1 SI SI BP 184 EP 190 DI 10.1002/ppap.201500114 PG 7 WC Physics, Applied; Physics, Fluids & Plasmas; Physics, Condensed Matter; Polymer Science SC Physics; Polymer Science GA DB4AD UT WOS:000368454200014 ER PT J AU Rycroft, CH Bazant, MZ AF Rycroft, Chris H. Bazant, Martin Z. TI Asymmetric collapse by dissolution or melting in a uniform flow SO PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES LA English DT Article DE conformal mapping; interfaces; dissolution; finite-time singularity; broken symmetry ID DIFFUSION-LIMITED AGGREGATION; LAPLACIAN GROWTH; SURFACE-TENSION; PATTERN-FORMATION; POTENTIAL FLOWS; CRYSTAL-GROWTH; FRACTAL GROWTH; POROUS-MEDIA; DYNAMICS; SOLIDIFICATION AB An advection-diffusion-limited dissolution model of an object being eroded by a two-dimensional potential flow is presented. By taking advantage of the conformal invariance of the model, a numerical method is introduced that tracks the evolution of the object boundary in terms of a time-dependent Laurent series. Simulations of a variety of dissolving objects are shown, which shrink and collapse to a single point in finite time. The simulations reveal a surprising exact relationship, whereby the collapse point is the root of a non-analytic function given in terms of the flow velocity and the Laurent series coefficients describing the initial shape. This result is subsequently derived using residue calculus. The structure of the non-analytic function is examined for three different test cases, and a practical approach to determine the collapse point using a generalized Newton-Raphson root-finding algorithm is outlined. These examples also illustrate the possibility that the model breaks down in finite time prior to complete collapse, due to a topological singularity, as the dissolving boundary overlaps itself rather than breaking up into multiple domains (analogous to droplet pinchoff in fluid mechanics). The model raises fundamental mathematical questions about broken symmetries in finite-time singularities of both continuous and stochastic dynamical systems. C1 [Rycroft, Chris H.] Harvard Univ, Paulson Sch Engn & Appl Sci, Cambridge, MA 02138 USA. [Rycroft, Chris H.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Dept Math, Berkeley, CA 94720 USA. [Bazant, Martin Z.] MIT, Dept Chem Engn, Cambridge, MA 02139 USA. [Bazant, Martin Z.] MIT, Dept Math, Cambridge, MA 02139 USA. RP Rycroft, CH (reprint author), Harvard Univ, Paulson Sch Engn & Appl Sci, Cambridge, MA 02138 USA.; Rycroft, CH (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Dept Math, Berkeley, CA 94720 USA. EM chr@seas.harvard.edu OI Rycroft, Chris/0000-0003-4677-6990 FU Office of Science, Computational and Technology Research, US Department of Energy [DE-AC02-05CH11231] FX C.H.R. was supported by the Director, Office of Science, Computational and Technology Research, US Department of Energy under contract no. DE-AC02-05CH11231. NR 73 TC 1 Z9 1 U1 3 U2 9 PU ROYAL SOC PI LONDON PA 6-9 CARLTON HOUSE TERRACE, LONDON SW1Y 5AG, ENGLAND SN 1364-5021 EI 1471-2946 J9 P ROY SOC A-MATH PHY JI Proc. R. Soc. A-Math. Phys. Eng. Sci. PD JAN 1 PY 2016 VL 472 IS 2185 AR 20150531 DI 10.1098/rspa.2015.0531 PG 28 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DB4JJ UT WOS:000368479000009 PM 26997890 ER PT J AU Ford, SR Labak, P AF Ford, Sean R. Labak, Peter TI An Explosion Aftershock Model with Application to On-Site Inspection SO PURE AND APPLIED GEOPHYSICS LA English DT Article DE OSI; SAMS; Passive method; Signal processing; Seismic ID BENHAM NUCLEAR EXPLOSION; EARTHQUAKES; HAZARD AB An estimate of aftershock activity due to a theoretical underground nuclear explosion is produced using an aftershock rate model. The model is developed with data from the Nevada National Security Site, formerly known as the Nevada Test Site, and the Semipalatinsk Test Site, which we take to represent soft-rock and hard-rock testing environments, respectively. Estimates of expected magnitude and number of aftershocks are calculated using the models for different testing and inspection scenarios. These estimates can help inform the Seismic Aftershock Monitoring System (SAMS) deployment in a potential Comprehensive Test Ban Treaty On-Site Inspection (OSI), by giving the OSI team a probabilistic assessment of potential aftershocks in the Inspection Area (IA). The aftershock assessment, combined with an estimate of the background seismicity in the IA and an empirically derived map of threshold magnitude for the SAMS network, could aid the OSI team in reporting. We apply the hard-rock model to a M5 event and combine it with the very sensitive detection threshold for OSI sensors to show that tens of events per day are expected up to a month after an explosion measured several kilometers away. C1 [Ford, Sean R.] Lawrence Livermore Natl Lab, Livermore, CA USA. [Labak, Peter] Comprehens Test Ban Treaty Org Preparatory Commis, Vienna, Austria. RP Ford, SR (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA. EM sean@llnl.gov RI Ford, Sean/F-9191-2011 OI Ford, Sean/0000-0002-0376-5792 FU US Department of Energy by the Lawrence Livermore National Laboratory [DE-AC52-07NA27344, LLNL-JRNL-652465] FX The authors are grateful for two anonymous reviews and a review by the Associate Editor, Anton Dainty. His efforts in producing the highest quality articles regarding explosion monitoring, and seismic analyses in general have benefitted the entire community and will be greatly missed. The authors are grateful for support from the US Department of Energy, National Nuclear Security Administration, Nonproliferation and International Security and the Comprehensive Test Ban Treaty Organization Preparatory Commission, Conference on Science and Technology. This research was performed in part under the auspices of the US Department of Energy by the Lawrence Livermore National Laboratory under contract number DE-AC52-07NA27344; Information Management release number LLNL-JRNL-652465. NR 19 TC 0 Z9 0 U1 1 U2 2 PU SPRINGER BASEL AG PI BASEL PA PICASSOPLATZ 4, BASEL, 4052, SWITZERLAND SN 0033-4553 EI 1420-9136 J9 PURE APPL GEOPHYS JI Pure Appl. Geophys. PD JAN PY 2016 VL 173 IS 1 SI SI BP 173 EP 181 DI 10.1007/s00024-015-1041-x PG 9 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA DB5JH UT WOS:000368549900014 ER PT S AU Merson, JS Prime, MB Lovato, ML Liu, C AF Merson, Jacob S. Prime, Michael B. Lovato, Manuel L. Liu, Cheng BE Bossuyt, S Schajer, G Carpinteri, A TI In-Situ DIC and Strain Gauges to Isolate the Deficiencies in a Model for Indentation Including Anisotropic Plasticity SO RESIDUAL STRESS, THERMOMECHANICS & INFRARED IMAGING, HYBRID TECHNIQUES AND INVERSE PROBLEMS, VOL 9 SE Conference Proceedings of the Society for Experimental Mechanics Series LA English DT Proceedings Paper CT Annual Conference and Exposition of Society-for-Experimental-Mechanics on Experimental and Applied Mechanics CY JUN 08-11, 2015 CL Costa Mesa, CA SP Soc Experimental Mech DE Residual stress; Digital image correlation; Plastic anisotropy; Finite element model; Strain gauges ID RESIDUAL-STRESS FIELD; PREDICTION AB A 60-mm diameter disk of 2024 aluminum was indented by opposing steel indenters over a central 10 mm region. Residual stress measurements made using neutron diffraction and the contour method matched each other, but not a finite element (FE) model with a calibrated model for plastic anisotropy of the aluminum. Since residual stresses are only the endpoint of the process, in situ data was needed to determine which portion of the load/unload process was causing model deficiencies. The indentation process was repeated on a new specimen with three-dimensional Digital Image Correlation (3D-DIC) to map full-field strain information and with resistance strain gauges to obtain high fidelity strain information at discrete locations. The DIC data was too noisy to extract strains, so displacements were analyzed after rigid body motion was removed. The deformation field revealed geometric imperfections of the indenters that were within tolerance, but had significant effect on the stress state. An updated FE model including geometric imperfections in the indenters gave better agreement with the DIC data. It did not however allow the material model to become the dominant effect and thus model calibration was unsuccessful. C1 [Merson, Jacob S.; Prime, Michael B.; Lovato, Manuel L.; Liu, Cheng] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RP Prime, MB (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM prime@lanl.gov RI Merson, Jacob/A-8058-2016; OI Merson, Jacob/0000-0002-6813-6532; Prime, Michael/0000-0002-4098-5620 NR 29 TC 0 Z9 0 U1 4 U2 9 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 2191-5644 BN 978-3-319-21765-9; 978-3-319-21764-2 J9 C PROC SOC EXP MECH PY 2016 BP 183 EP 197 DI 10.1007/978-3-319-21765-9_24 PG 15 WC Engineering, Mechanical; Materials Science, Multidisciplinary; Mechanics SC Engineering; Materials Science; Mechanics GA BE1SX UT WOS:000368490000024 ER PT S AU Jamison, RD Gorman, PH Rodelas, J MacCallum, DO Neidigk, M Dempsey, JF AF Jamison, Ryan D. Gorman, Pierrette H. Rodelas, Jeffrey MacCallum, Danny O. Neidigk, Matthew Dempsey, J. Franklin BE Bossuyt, S Schajer, G Carpinteri, A TI Analysis of Laser Weld Induced Stress in a Hermetic Seal SO RESIDUAL STRESS, THERMOMECHANICS & INFRARED IMAGING, HYBRID TECHNIQUES AND INVERSE PROBLEMS, VOL 9 SE Conference Proceedings of the Society for Experimental Mechanics Series LA English DT Proceedings Paper CT Annual Conference and Exposition of Society-for-Experimental-Mechanics on Experimental and Applied Mechanics CY JUN 08-11, 2015 CL Costa Mesa, CA SP Soc Experimental Mech DE Laser weld; Residual stress; Hermetic seal; FEA; Thermomechanical ID FINITE-ELEMENT SIMULATION AB Laser welding of glass-to-metal electrical connectors is a common manufacturing method for creating a hermetically sealed device. The materials in these connectors, in particular the organic glass, are sensitive to thermal induced residual stress and localized heating. An analytical laser weld model is developed that provides simulation and analysis of both thermal and mechanical effects of the welding process. Experimental studies were conducted to measure the temperature at various locations on the connector. The laser weld is modeled using both surface and volumetric heating directed along the weld path to capture the thermal and mechanical response. The weld region is modeled using an elastic-plastic weld material model, which allows for compliance before welding and stiffening after the weld cools. Results from a finite element model of the glass-to-metal seal are presented and compared with experimental results. The residual compressive stress in the glass is reduced due to the welding process but hermeticity is maintained. C1 [Jamison, Ryan D.; Gorman, Pierrette H.; Rodelas, Jeffrey; MacCallum, Danny O.; Neidigk, Matthew; Dempsey, J. Franklin] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Jamison, RD (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM rdjamis@sandia.gov NR 12 TC 0 Z9 0 U1 3 U2 8 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 2191-5644 BN 978-3-319-21765-9; 978-3-319-21764-2 J9 C PROC SOC EXP MECH PY 2016 BP 199 EP 207 DI 10.1007/978-3-319-21765-9_25 PG 9 WC Engineering, Mechanical; Materials Science, Multidisciplinary; Mechanics SC Engineering; Materials Science; Mechanics GA BE1SX UT WOS:000368490000025 ER PT S AU Fairfax, EJ Steinzig, M AF Fairfax, E. J. Steinzig, M. BE Bossuyt, S Schajer, G Carpinteri, A TI A Summary of Failures Caused by Residual Stresses SO RESIDUAL STRESS, THERMOMECHANICS & INFRARED IMAGING, HYBRID TECHNIQUES AND INVERSE PROBLEMS, VOL 9 SE Conference Proceedings of the Society for Experimental Mechanics Series LA English DT Proceedings Paper CT Annual Conference and Exposition of the Society-for-Experimental-Mechanics on Experimental and Applied Mechanics CY JUN 08-11, 2015 CL Costa Mesa, CA SP Soc Expt Mech DE Residual stress; Failure; Statistics; Database; Industry AB Residual stress (RS) is often implicated in the failure of parts or assemblies, but there has not been any quantification or statistics collected on RS induced failures. Using the ASM Failure Analysis Database (TM), 147 individual case histories of failure analysis involving residual stress were identified and categorized based on various criteria. Information about the type of failure, material, processing, severity, date and other pertinent facts were extracted from the failure write-ups and the statistics on date of publication, material type, and failure type are compiled here. This information is used in conjunction with other compiled information on residual stress induced failures to estimate the impact of various residual stress induced problems in manufacturing and industry. C1 [Fairfax, E. J.; Steinzig, M.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87544 USA. RP Fairfax, EJ (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87544 USA. EM fairfaxe@lanl.gov NR 16 TC 1 Z9 1 U1 0 U2 5 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 2191-5644 BN 978-3-319-21765-9; 978-3-319-21764-2 J9 C PROC SOC EXP MECH PY 2016 BP 209 EP 214 DI 10.1007/978-3-319-21765-9_26 PG 6 WC Engineering, Mechanical; Materials Science, Multidisciplinary; Mechanics SC Engineering; Materials Science; Mechanics GA BE1SX UT WOS:000368490000026 ER PT S AU Olson, MD DeWald, AT Prime, MB Hill, MR AF Olson, Mitchell D. DeWald, Adrian T. Prime, Michael B. Hill, Michael R. BE Bossuyt, S Schajer, G Carpinteri, A TI Contour Method Residual Stress Measurement Uncertainty in a Quenched Aluminum Bar and a Stainless Steel Welded Plate SO RESIDUAL STRESS, THERMOMECHANICS & INFRARED IMAGING, HYBRID TECHNIQUES AND INVERSE PROBLEMS, VOL 9 SE Conference Proceedings of the Society for Experimental Mechanics Series LA English DT Proceedings Paper CT Annual Conference and Exposition of Society-for-Experimental-Mechanics on Experimental and Applied Mechanics CY JUN 08-11, 2015 CL Costa Mesa, CA SP Soc Experimental Mech DE Residual stress measurement; Contour method; Uncertainty quantification; Repeatability; Aluminum alloy 7050-T74; Quenching AB This paper describes a newly developed uncertainty estimate for contour method residual stress measurements and presents results from two experiments where the uncertainty estimate was applied. The uncertainty estimate includes contributions from random error sources including the error arising from noise in displacement measurements and the smoothing of the displacement surfaces. The output is a two-dimensional, spatially varying uncertainty estimate such that every point on the cross-section where residual stress is determined has a corresponding uncertainty value. The current paper describes the use of the newly developed uncertainty estimate in a quenched aluminum bar with a cross section of 51 x 76 mm and a stainless steel weld plate with a cross-section of 25.4 x 152.4 mm, with a 6.35 mm deep groove, filled with a multi-pass weld. The estimated uncertainty in the quenched aluminum bar is approximately 5 MPa over the majority of the cross-section, with localized areas of higher uncertainty, up to 10 MPa. The estimated uncertainty in the welded stainless steel plate is approximately 22 MPa over the majority of the cross-section, with localized areas of higher uncertainty, over 50 MPa. C1 [Olson, Mitchell D.; DeWald, Adrian T.] Hill Engn LLC, 3035 Prospect Pk Dr Suite 180, Rancho Cordova, CA 95670 USA. [Olson, Mitchell D.; Hill, Michael R.] Univ Calif Davis, Dept Mech & Aerosp Engn, One Shields Ave, Davis, CA 95616 USA. [Prime, Michael B.] Los Alamos Natl Lab, W-13,POB 1663, Los Alamos, NM 87545 USA. RP Olson, MD (reprint author), Hill Engn LLC, 3035 Prospect Pk Dr Suite 180, Rancho Cordova, CA 95670 USA.; Olson, MD (reprint author), Univ Calif Davis, Dept Mech & Aerosp Engn, One Shields Ave, Davis, CA 95616 USA. EM molson@ucdavis.edu RI Hill, Michael/A-2525-2016; OI Hill, Michael/0000-0002-9168-211X; Prime, Michael/0000-0002-4098-5620 NR 21 TC 0 Z9 0 U1 1 U2 2 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 2191-5644 BN 978-3-319-21765-9; 978-3-319-21764-2 J9 C PROC SOC EXP MECH PY 2016 BP 303 EP 312 DI 10.1007/978-3-319-21765-9_37 PG 10 WC Engineering, Mechanical; Materials Science, Multidisciplinary; Mechanics SC Engineering; Materials Science; Mechanics GA BE1SX UT WOS:000368490000037 ER PT J AU Tan, L Chen, ZZ Song, SL AF Tan, Li Chen, Zizhong Song, Shuaiwen Leon TI Scalable Energy Efficiency with Resilience for High Performance Computing Systems: A Quantitative Methodology SO ACM TRANSACTIONS ON ARCHITECTURE AND CODE OPTIMIZATION LA English DT Article DE Energy; power; DVFS; undervolting; performance; resilience; failures; checkpoint and restart; scalability; HPC ID AMDAHLS LAW; PROCESSOR AB Ever-growing performance of supercomputers nowadays brings demanding requirements of energy efficiency and resilience, due to rapidly expanding size and duration in use of the large-scale computing systems. Many application/architecture-dependent parameters that determine energy efficiency and resilience individually have causal effects with each other, which directly affect the trade-offs among performance, energy efficiency and resilience at scale. To enable high-efficiency management for large-scale High-Performance Computing (HPC) systems nowadays, quantitatively understanding the entangled effects among performance, energy efficiency, and resilience is thus required. While previous work focuses on exploring energysaving and resilience-enhancing opportunities separately, little has been done to theoretically and empirically investigate the interplay between energy efficiency and resilience at scale. In this article, by extending the Amdahl's Law and the Karp-Flatt Metric, taking resilience into consideration, we quantitatively model the integrated energy efficiency in terms of performance perWatt and showcase the trade-offs among typical HPC parameters, such as number of cores, frequency/voltage, and failure rates. Experimental results for a wide spectrum of HPC benchmarks on two HPC systems show that the proposed models are accurate in extrapolating resilience-aware performance and energy efficiency, and capable of capturing the interplay among various energy-saving and resilience factors. Moreover, the models can help find the optimal HPC configuration for the highest integrated energy efficiency, in the presence of failures and applied resilience techniques. C1 [Tan, Li; Chen, Zizhong] Univ Calif Riverside, Dept Comp Sci & Engn, Riverside, CA 92521 USA. [Song, Shuaiwen Leon] Pacific NW Natl Lab, High Performance Comp Grp, Richland, WA 99354 USA. RP Tan, L (reprint author), Univ Calif Riverside, Dept Comp Sci & Engn, 900 Univ Ave, Riverside, CA 92521 USA. FU NSF [CCF-1305622, ACI-1305624, CCF-1513201]; Pacific Northwest National Laboratory [62855]; SZSTI basic research program [JCYJ20150630114942313] FX This work is partially supported by the NSF grants CCF-1305622, ACI-1305624, and CCF-1513201, by the DOE/ASCR Beyond Standard Model Project 62855 from Pacific Northwest National Laboratory, and also by the SZSTI basic research program JCYJ20150630114942313. NR 52 TC 0 Z9 0 U1 0 U2 4 PU ASSOC COMPUTING MACHINERY PI NEW YORK PA 2 PENN PLAZA, STE 701, NEW YORK, NY 10121-0701 USA SN 1544-3566 EI 1544-3973 J9 ACM T ARCHIT CODE OP JI ACM Trans. Archit. Code Optim. PD JAN PY 2016 VL 12 IS 4 AR 35 DI 10.1145/2822893 PG 27 WC Computer Science, Hardware & Architecture; Computer Science, Theory & Methods SC Computer Science GA DA6YA UT WOS:000367950500003 ER PT J AU Yoo, SY Jin, HE Choi, DS Kobayashi, M Farouz, Y Wang, S Lee, SW AF Yoo, So Young Jin, Hyo-Eon Choi, Dong Shin Kobayashi, Masae Farouz, Yohan Wang, Sky Lee, Seung-Wuk TI M13 Bacteriophage and Adeno-Associated Virus Hybrid for Novel Tissue Engineering Material with Gene Delivery Functions SO ADVANCED HEALTHCARE MATERIALS LA English DT Article ID PHAGE DISPLAY; THERAPY; VECTORS; PEPTIDE; TRAIL; DNA; EXPRESSION; CANCER; CELLS; INFECTION AB A novel hybrid phage carrying genes from prokaryotic M13 phage and eukaryotic adeno-associated viruses can be used as a tissue engineering material with gene delivery functions. The filamentous shape of the resulting hybrid phage easily forms nanofibrous matrices, which can support cellular growth in tissue culture conditions and deliver the target programmed gene information into the target cells. C1 [Yoo, So Young; Jin, Hyo-Eon; Choi, Dong Shin; Kobayashi, Masae; Farouz, Yohan; Wang, Sky; Lee, Seung-Wuk] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley Nanosci & Nanoengn Inst, Dept Bioengn,Berkeley Phys Biosci Div, Berkeley, CA 94720 USA. [Yoo, So Young] Pusan Natl Univ, BIOIT Foundry Technol Inst, Pusan 609735, South Korea. [Yoo, So Young] Res Inst Convergence Biomed Sci & Technol, Yangsan 626770, South Korea. [Farouz, Yohan] Ecole Polytech, Dept Biol, F-91128 Palaiseau, France. RP Yoo, SY (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley Nanosci & Nanoengn Inst, Dept Bioengn,Berkeley Phys Biosci Div, Berkeley, CA 94720 USA. EM yoosy@pusan.ac.kr; leesw@berkeley.edu OI Farouz, Yohan/0000-0002-7616-7793 FU Hellman Family Faculty Fund; Berkeley Nanoscience and Nanoengineering Institute at the University of California, Berkeley; Laboratory Directed Research and Development fund from the Lawrence Berkeley National Laboratory; Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Science, ICT and Future Planning [2013R1A1A3008484]; Korean Government [NRF-2014S1A2A2027641] FX S.Y.Y. and H.-E.J. contributed equally to this work. The authors would like to thank Professor David Schaffer for generously gifting eGFP cDNA for cloning. This work was supported by the Hellman Family Faculty Fund (SWL); start-up funds from the Berkeley Nanoscience and Nanoengineering Institute at the University of California, Berkeley (SWL); the Laboratory Directed Research and Development fund from the Lawrence Berkeley National Laboratory; and Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT and Future Planning (Grant No. 2013R1A1A3008484) and the Korean Government (Grant No. NRF-2014S1A2A2027641). NR 51 TC 5 Z9 5 U1 6 U2 21 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 2192-2640 EI 2192-2659 J9 ADV HEALTHC MATER JI Adv. Healthc. Mater. PD JAN PY 2016 VL 5 IS 1 SI SI BP 88 EP + DI 10.1002/adhm.201500179 PG 7 WC Engineering, Biomedical; Nanoscience & Nanotechnology; Materials Science, Biomaterials SC Engineering; Science & Technology - Other Topics; Materials Science GA DA9QI UT WOS:000368144200006 PM 26010471 ER PT J AU Miller, DC Litynski, JT Brickett, LA Morreale, BD AF Miller, David C. Litynski, John T. Brickett, Lynn A. Morreale, Bryan D. TI Toward Transformational Carbon Capture Systems SO AICHE JOURNAL LA English DT Editorial Material DE Carbon Capture; Scale-up; Multi-scale model; Simulation ID SEQUESTRATION-PARTNERSHIPS PROGRAM; UNCERTAINTIES; COST C1 [Miller, David C.; Brickett, Lynn A.; Morreale, Bryan D.] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. [Litynski, John T.] US DOE, Off Fossil Energy, Washington, DC 20585 USA. RP Miller, DC (reprint author), US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. EM david.miller@netl.doe.gov NR 32 TC 6 Z9 6 U1 2 U2 10 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0001-1541 EI 1547-5905 J9 AICHE J JI AICHE J. PD JAN PY 2016 VL 62 IS 1 BP 2 EP 10 DI 10.1002/aic.15066 PG 9 WC Engineering, Chemical SC Engineering GA DA6OM UT WOS:000367924600001 ER PT J AU Brown, KE Greenfield, MT McGrane, SD Moore, DS AF Brown, Kathryn E. Greenfield, Margo T. McGrane, Shawn D. Moore, David S. TI Advances in explosives analysis-part I: animal, chemical, ion, and mechanical methods SO ANALYTICAL AND BIOANALYTICAL CHEMISTRY LA English DT Review DE Explosives detection; Trace analysis; Explosives; Improvised explosives; Instrumentation; Reviews ID SURFACE-PLASMON RESONANCE; HIGHLY SENSITIVE DETECTION; MOLECULARLY IMPRINTED POLYMERS; IONIZATION MASS-SPECTROMETRY; TRIACETONE TRIPEROXIDE TATP; PRESSURE LASER-DESORPTION; ETHYLENE-GLYCOL DINITRATE; COLORIMETRIC SENSOR ARRAY; FLOW FOCUSING IONIZATION; METAL-ORGANIC FRAMEWORK AB The number and capability of explosives detection and analysis methods have increased substantially since the publication of the Analytical and Bioanalytical Chemistry special issue devoted to Explosives Analysis (Moore and Goodpaster, Anal Bioanal Chem 395(2):245-246, 2009). Here we review and critically evaluate the latest (the past five years) important advances in explosives detection, with details of the improvements over previous methods, and suggest possible avenues towards further advances in, e.g., stand-off distance, detection limit, selectivity, and penetration through camouflage or packaging. The review consists of two parts. This part, Part I, reviews methods based on animals, chemicals (including colorimetry, molecularly imprinted polymers, electrochemistry, and immunochemistry), ions (both ion-mobility spectrometry and mass spectrometry), and mechanical devices. Part II will review methods based on photons, from very energetic photons including X-rays and gamma rays down to the terahertz range, and neutrons. C1 [Brown, Kathryn E.; Greenfield, Margo T.; McGrane, Shawn D.; Moore, David S.] Los Alamos Natl Lab, Shock & Detonat Phys Grp, Los Alamos, NM 87545 USA. RP Moore, DS (reprint author), Los Alamos Natl Lab, Shock & Detonat Phys Grp, POB 1663, Los Alamos, NM 87545 USA. EM moored@lanl.gov OI Mcgrane, Shawn/0000-0002-2978-3980 FU National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396] FX Los Alamos National Laboratory is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy under Contract No. DE-AC52-06NA25396. The authors gratefully acknowledge the support of this study by Eric Sanders. NR 137 TC 8 Z9 8 U1 21 U2 85 PU SPRINGER HEIDELBERG PI HEIDELBERG PA TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY SN 1618-2642 EI 1618-2650 J9 ANAL BIOANAL CHEM JI Anal. Bioanal. Chem. PD JAN PY 2016 VL 408 IS 1 BP 35 EP 47 DI 10.1007/s00216-015-9040-4 PG 13 WC Biochemical Research Methods; Chemistry, Analytical SC Biochemistry & Molecular Biology; Chemistry GA DA7WT UT WOS:000368016700007 PM 26462922 ER PT J AU Brown, KE Greenfield, MT McGrane, SD Moore, DS AF Brown, Kathryn E. Greenfield, Margo T. McGrane, Shawn D. Moore, David S. TI Advances in explosives analysis-part II: photon and neutron methods SO ANALYTICAL AND BIOANALYTICAL CHEMISTRY LA English DT Review DE Explosives detection; Trace analysis; Explosives; Improvised explosives; Instrumentation; Reviews ID INDUCED BREAKDOWN SPECTROSCOPY; X-RAY-DIFFRACTION; ENHANCED RAMAN-SPECTROSCOPY; QUANTUM CASCADE LASER; UP-CONVERSION LUMINESCENCE; TERAHERTZ SPECTROSCOPY; STANDOFF DETECTION; ELECTROGENERATED CHEMILUMINESCENCE; NITROAROMATIC EXPLOSIVES; ELECTROCHEMILUMINESCENCE DETECTION AB The number and capability of explosives detection and analysis methods have increased dramatically since publication of the Analytical and Bioanalytical Chemistry special issue devoted to Explosives Analysis [Moore DS, Goodpaster JV, Anal Bioanal Chem 395:245-246, 2009]. Here we review and critically evaluate the latest (the past five years) important advances in explosives detection, with details of the improvements over previous methods, and suggest possible avenues towards further advances in, e.g., stand-off distance, detection limit, selectivity, and penetration through camouflage or packaging. The review consists of two parts. Part I discussed methods based on animals, chemicals (including colorimetry, molecularly imprinted polymers, electrochemistry, and immunochemistry), ions (both ion-mobility spectrometry and mass spectrometry), and mechanical devices. This part, Part II, will review methods based on photons, from very energetic photons including X-rays and gamma rays down to the terahertz range, and neutrons. C1 [Brown, Kathryn E.; Greenfield, Margo T.; McGrane, Shawn D.; Moore, David S.] Los Alamos Natl Lab, Shock & Detonat Phys Grp, Los Alamos, NM 87545 USA. RP Moore, DS (reprint author), Los Alamos Natl Lab, Shock & Detonat Phys Grp, POB 1663, Los Alamos, NM 87545 USA. EM moored@lanl.gov OI Mcgrane, Shawn/0000-0002-2978-3980 FU National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396] FX Los Alamos National Laboratory is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy under Contract No. DE-AC52-06NA25396. The authors gratefully acknowledge the support of this study by Eric Sanders. NR 211 TC 9 Z9 9 U1 20 U2 64 PU SPRINGER HEIDELBERG PI HEIDELBERG PA TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY SN 1618-2642 EI 1618-2650 J9 ANAL BIOANAL CHEM JI Anal. Bioanal. Chem. PD JAN PY 2016 VL 408 IS 1 BP 49 EP 65 DI 10.1007/s00216-015-9043-1 PG 17 WC Biochemical Research Methods; Chemistry, Analytical SC Biochemistry & Molecular Biology; Chemistry GA DA7WT UT WOS:000368016700008 PM 26446898 ER PT J AU Larimer, C Winder, E Jeters, R Prowant, M Nettleship, I Addleman, RS Bonheyo, GT AF Larimer, Curtis Winder, Eric Jeters, Robert Prowant, Matthew Nettleship, Ian Addleman, Raymond Shane Bonheyo, George T. TI A method for rapid quantitative assessment of biofilms with biomolecular staining and image analysis SO ANALYTICAL AND BIOANALYTICAL CHEMISTRY LA English DT Article DE Biofilm; Biofouling; Image analysis; Biomolecular stain; Biofilmgrowth intensity ID THRESHOLDING METHODS; QUANTIFICATION; MICROSCOPY; ALGORITHM; BACTERIA; CELLS AB The accumulation of bacteria in surface-attached biofilms can be detrimental to human health, dental hygiene, and many industrial processes. Natural biofilms are soft and often transparent, and they have heterogeneous biological composition and structure over micro- and macroscales. As a result, it is challenging to quantify the spatial distribution and overall intensity of biofilms. In this work, a new method was developed to enhance the visibility and quantification of bacterial biofilms. First, broad-spectrum biomolecular staining was used to enhance the visibility of the cells, nucleic acids, and proteins that make up biofilms. Then, an image analysis algorithm was developed to objectively and quantitatively measure biofilm accumulation from digital photographs and results were compared to independent measurements of cell density. This new method was used to quantify the growth intensity of Pseudomonas putida biofilms as they grew over time. This method is simple and fast, and can quantify biofilm growth over a large area with approximately the same precision as the more laborious cell counting method. Stained and processed images facilitate assessment of spatial heterogeneity of a biofilm across a surface. This new approach to biofilm analysis could be applied in studies of natural, industrial, and environmental biofilms. C1 [Larimer, Curtis; Prowant, Matthew; Addleman, Raymond Shane] Pacific NW Natl Lab, Battelle USDOE, Richland, WA 99352 USA. [Winder, Eric; Jeters, Robert; Bonheyo, George T.] Pacific NW Natl Lab, Marine Sci Lab, Sequim, WA 98382 USA. [Nettleship, Ian] Univ Pittsburgh, Swanson Sch Engn, Pittsburgh, PA 15261 USA. RP Addleman, RS (reprint author), Pacific NW Natl Lab, Battelle USDOE, POB 999,MSIN P7-50, Richland, WA 99352 USA. EM Raymond.Addleman@pnnl.gov; George.Bonheyo@pnnl.gov OI Bonheyo, George/0000-0001-8853-5744; Winder, Eric/0000-0003-3707-7549; Larimer, Curtis/0000-0001-6634-5384 FU US Department of Energy [DE AC06-76RLO 1830]; Chemical Imaging Initiative-Laboratory Directed Research and Development (CII-LDRD) program; Wind and Water Power Program under the Office of Energy Efficiency and Renewable Energy, US Department of Energy; Intelligence Community Postdoctoral Research Fellowship Program FX This research was performed at Pacific Northwest National Laboratories (PNNL), which is operated for the US Department of Energy by Battelle Memorial Institute under contract DE AC06-76RLO 1830. The work was supported by the Chemical Imaging Initiative-Laboratory Directed Research and Development (CII-LDRD) program. A portion of the work presented here was also supported by the Wind and Water Power Program under the Office of Energy Efficiency and Renewable Energy, US Department of Energy. The work was also supported by a grant from the Intelligence Community Postdoctoral Research Fellowship Program. All statements of fact, opinion, or analysis expressed are those of the author and do not reflect the official positions or views of the Intelligence Community or any other US Government agency. Nothing in the contents should be construed as asserting or implying US Government authentication of information or Intelligence Community endorsement of the authors' views. The authors wish to thank Jiyeon Park and Anthony Cinson for their contributions. NR 48 TC 0 Z9 0 U1 3 U2 11 PU SPRINGER HEIDELBERG PI HEIDELBERG PA TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY SN 1618-2642 EI 1618-2650 J9 ANAL BIOANAL CHEM JI Anal. Bioanal. Chem. PD JAN PY 2016 VL 408 IS 3 BP 999 EP 1008 DI 10.1007/s00216-015-9195-z PG 10 WC Biochemical Research Methods; Chemistry, Analytical SC Biochemistry & Molecular Biology; Chemistry GA DA7XB UT WOS:000368017600032 PM 26643074 ER PT J AU Hurst, KE Parilla, PA O'Neill, KJ Gennett, T AF Hurst, Katherine E. Parilla, Philip A. O'Neill, Kevin J. Gennett, Thomas TI An international multi-laboratory investigation of carbon-based hydrogen sorbent materials SO APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING LA English DT Article ID ZEOLITE-TEMPLATED CARBON; HIGH-PRESSURE; SORPTION MEASUREMENTS; SIEVERTS METHOD; ADSORPTION; STORAGE AB New materials are needed to achieve the hydrogen storage targets set out by the US Department of Energy for fuel cell vehicular applications. In order to enable the pathway toward this discovery, precise and accurate characterization of the hydrogen storage performance of these materials is needed. Determining the precise and accurate hydrogen storage capacity of materials requires rigorous attention to detailed experimental parameters and methodology. Slight errors in even small experimental details can result in a large deviation in the determination of the material's true characteristics. Here, we compare measurements of the gravimetric excess hydrogen uptake capacities for two different carbon sorbent materials measured by different laboratories at ambient and liquid N-2 temperatures. The participants for this study consist of research laboratories led by experienced scientists in the hydrogen storage field. This collaborative evaluation of standard sorbents illustrated considerable reproducibility over a broad range of materials' hydrogen sorption gravimetric capacities. C1 [Hurst, Katherine E.; Parilla, Philip A.; O'Neill, Kevin J.; Gennett, Thomas] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Hurst, KE (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM katherine.hurst@nrel.gov FU U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office [DE-AC36-08-GO28308] FX The authors would like to thank the participating laboratories for their efforts and cooperation in this study. The authors gratefully acknowledge research support from the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office, under Contract No. DE-AC36-08-GO28308. NR 16 TC 5 Z9 5 U1 0 U2 3 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0947-8396 EI 1432-0630 J9 APPL PHYS A-MATER JI Appl. Phys. A-Mater. Sci. Process. PD JAN PY 2016 VL 122 IS 1 DI 10.1007/s00339-015-9537-x PG 9 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA DA9BG UT WOS:000368100800021 ER PT J AU Fischer, CR Ruebel, O Bowen, BP AF Fischer, Curt R. Ruebel, Oliver Bowen, Benjamin P. TI An accessible, scalable ecosystem for enabling and sharing diverse mass spectrometry imaging analyses SO ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS LA English DT Review DE Mass spectrometry imaging; Maldi; Ipython; Jupyter; Openmsi; Metabolomics ID DESORPTION ELECTROSPRAY-IONIZATION; MALDI-TOF MS; SPATIAL-RESOLUTION; TISSUE-SECTIONS; DESI; METABOLITES; STRATEGY; PYTHON; SIZE AB Mass spectrometry imaging (MSI) is used in an increasing number of biological applications. Typical MSI datasets contain unique, high-resolution mass spectra from tens of thousands of spatial locations, resulting in raw data sizes of tens of gigabytes per sample. In this paper, we review technical progress that is enabling new biological applications and that is driving an increase in the complexity and size of MSI data. Handling such data often requires specialized computational infrastructure, software, and expertise. OpenMSI, our recently described platform, makes it easy to explore and share MSI datasets via the web - even when larger than 50 GB. Here we describe the integration of OpenMSI with IPython notebooks for transparent, sharable, and replicable MSI research. An advantage of this approach is that users do not have to share raw data along with analyses; instead, data is retrieved via OpenMSI's web API. The IPython notebook interface provides a low-barrier entry point for data manipulation that is accessible for scientists without extensive computational training. Via these notebooks, analyses can be easily shared without requiring any data movement. We provide example notebooks for several common MSI analysis types including data normalization, plotting, clustering, and classification, and image registration. Published by Elsevier Inc. C1 [Ruebel, Oliver] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. [Fischer, Curt R.; Bowen, Benjamin P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. RP Bowen, BP (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM BPBOWEN@LBL.GOV FU Office of Science of the U.S. Department of Energy; Low-Dose Radiation Research of the Office of Science, Office of Biological and Environmental Research, of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by and uses resources of Lawrence Berkeley National Lab's Laboratory Directed Research and Development (LDRD) support; the National Energy Research Scientific Computing Center (NERSC) supported by the Office of Science of the U.S. Department of Energy; and the Low-Dose Radiation Research of the Office of Science, Office of Biological and Environmental Research, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. We thank S. Cholia and the Outreach, Software and Programming Group at NERSC for their ongoing efforts and support to help deliver scientific data and high-performance computing to science communities. We are thankful to Dr. Thomas Fehniger for his contribution of the histological image, and would like to dedicate this manuscript to his memory in recognition of his longstanding interest, collegiality, and support to the mass spectrometry imaging community. NR 44 TC 2 Z9 2 U1 6 U2 16 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0003-9861 EI 1096-0384 J9 ARCH BIOCHEM BIOPHYS JI Arch. Biochem. Biophys. PD JAN 1 PY 2016 VL 589 SI SI BP 18 EP 26 DI 10.1016/j.abb.2015.08.021 PG 9 WC Biochemistry & Molecular Biology; Biophysics SC Biochemistry & Molecular Biology; Biophysics GA DB2ER UT WOS:000368321600004 PM 26365033 ER PT J AU Masica, K AF Masica, Ken TI Campus Challenge, Part 2 SO ASHRAE JOURNAL LA English DT Article AB The first part of this two-part article described the benefits and the challenges of implementing BACnet in large campus environments. Adopting native BACnet as a primary design requirement can be a key strategy in achieving an interoperable and flexible multivendor building automation system (BAS) that can scale to large campus installations, integrate with modern campus networking infrastructures, and address legacy equipment issues that can occur when DDC upgrades are performed by different contractors using various equipment vendors over different time frames. C1 [Masica, Ken] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Masica, K (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. NR 0 TC 0 Z9 0 U1 1 U2 1 PU AMER SOC HEATING REFRIGERATING AIR-CONDITIONING ENG, INC, PI ATLANTA PA 1791 TULLIE CIRCLE NE, ATLANTA, GA 30329 USA SN 0001-2491 EI 1943-6637 J9 ASHRAE J JI ASHRAE J. PD JAN PY 2016 VL 58 IS 1 BP 60 EP 70 PG 11 WC Thermodynamics; Construction & Building Technology; Engineering, Mechanical SC Thermodynamics; Construction & Building Technology; Engineering GA DA4IS UT WOS:000367764200017 ER PT J AU Morrison, HL Ma, ZB Clem, JL An, D Connor, T Schechtman-Rook, A Casagrande, L Rockosi, C Yanny, B Harding, P Beers, TC Johnson, JA Schneider, DP AF Morrison, Heather L. Ma, Zhibo Clem, James L. An, Deokkeun Connor, Thomas Schechtman-Rook, Andrew Casagrande, Luca Rockosi, Constance Yanny, Brian Harding, Paul Beers, Timothy C. Johnson, Jennifer A. Schneider, Donald P. TI GLOBULAR AND OPEN CLUSTERS OBSERVED BY SDSS/SEGUE: THE GIANT STARS SO ASTRONOMICAL JOURNAL LA English DT Article DE globular clusters: general; open clusters and associations: general ID DIGITAL SKY SURVEY; OLD OPEN CLUSTER; PROPER MOTIONS; GALACTIC HALO; SDSS-III; CHEMICAL EVOLUTION; ELEMENT ABUNDANCES; DATA RELEASE; FIELD STARS; MILKY-WAY AB We present griz observations for the clusters M92, M13 and NGC 6791 and gr photometry for M71, Be 29 and NGC 7789. In addition we present new membership identifications for all these clusters, which have been observed spectroscopically as calibrators for the Sloan Digital Sky Survey (SDSS)/SEGUE survey; this paper focuses in particular on the red giant branch stars in the clusters. In a number of cases, these giants were too bright to be observed in the normal SDSS survey operations, and we describe the procedure used to obtain spectra for these stars. For M71, we also present a new variable reddening map and a new fiducial for the gr giant branch. For NGC 7789, we derived a transformation from T-eff to g-r for giants of near solar abundance, using IRFM T-eff measures of stars with good ugriz. and 2MASS photometry and SEGUE spectra. The result of our analysis is a robust list of known cluster members with correctly dereddened and (if needed) transformed gr photometry for crucial calibration efforts for SDSS and SEGUE. C1 [Morrison, Heather L.; Ma, Zhibo; Connor, Thomas; Schechtman-Rook, Andrew; Harding, Paul] Case Western Reserve Univ, Dept Astron, Cleveland, OH 44106 USA. [Clem, James L.] Grove City Coll, Dept Phys, Grove City, PA 16127 USA. [An, Deokkeun] Ewha Womans Univ, Dept Sci Educ, Seoul 120750, South Korea. [Casagrande, Luca] Australian Natl Univ, Mt Stromlo Observ, Res Sch Astron & Astrophys, Weston, ACT 2611, Australia. [Rockosi, Constance] Univ Calif Santa Cruz, UCO Lick Observ, Santa Cruz, CA 95064 USA. [Yanny, Brian] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Beers, Timothy C.] Univ Notre Dame, Dept Phys, Notre Dame, IN 46656 USA. [Johnson, Jennifer A.] Ohio State Univ, Dept Astron, Columbus, OH 43210 USA. [Schneider, Donald P.] Penn State Univ, Dept Astron & Astrophys, University Pk, PA 16802 USA. RP Morrison, HL (reprint author), Case Western Reserve Univ, Dept Astron, Cleveland, OH 44106 USA. EM hlm5@case.edu FU National Science Foundation [PHYS-1066293]; Physics Frontiers Center/Joint Institute for Nuclear Astrophysics (JINA) - U.S. National Science Foundation [PHY 08-22648]; Alfred P. Sloan Foundation; U.S. Department of Energy Office of Science; [AST-1009886]; [AST-121989] FX We thank Tad Pryor for kindly sharing his unpublished velocity data for M71 with us, and Bruce Twarog for suggesting that we use NGC 6819 to help transform the NGC 7789 data to gr. We also thank the anonymous referee for a very helpful report. This research used the facilities of the Canadian Astronomy Data Centre operated by the National Research Council of Canada with the support of the Canadian Space Agency. This publication also makes use of data products from the Two Micron All Sky Survey, which is a joint project of the University of Massachusetts and the Infrared Processing and Analysis Center/California Institute of Technology, funded by the National Aeronautics and Space Administration and the National Science Foundation. This work was supported in part by the National Science Foundation under Grant No. PHYS-1066293 and the hospitality of the Aspen Center for Physics, and by grants AST-1009886 to H. L. M. and AST-121989 to H. L. M., P. H. and C.R. T. C. B. acknowledges partial support for this work by grant PHY 08-22648: Physics Frontiers Center/Joint Institute for Nuclear Astrophysics (JINA), awarded by the U.S. National Science Foundation.; Funding for SDSS-III has been provided by the Alfred P. Sloan Foundation, the Participating Institutions, the National Science Foundation, and the U.S. Department of Energy Office of Science. The SDSS-III web site is. http://www.sdss3.org/. SDSS-III is managed by the Astrophysical Research Consortium for the Participating Institutions of the SDSS-III Collaboration including the University of Arizona, the Brazilian Participation Group, Brookhaven National Laboratory, Carnegie Mellon University, University of Florida, the French Participation Group, the German Participation Group, Harvard University, the Instituto de Astrofisica de Canarias, the Michigan State/Notre Dame/JINA Participation Group, Johns Hopkins University, Lawrence Berkeley National Laboratory, Max Planck Institute for Astrophysics, Max Planck Institute for Extraterrestrial Physics, New Mexico State University, New York University, Ohio State University, Pennsylvania State University, University of Portsmouth, Princeton University, the Spanish Participation Group, University of Tokyo, University of Utah, Vanderbilt University, University of Virginia, University of Washington, and Yale University. NR 62 TC 1 Z9 1 U1 2 U2 6 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 JAN PY 2016 VL 151 IS 1 AR 7 DI 10.3847/0004-6256/151/1/7 PG 16 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA DB1EN UT WOS:000368250900007 ER PT J AU Yan, RB Tremonti, C Bershady, MA Law, DR Schlegel, DJ Bundy, K Drory, N MacDonald, N Bizyaev, D Blanc, GA Blanton, MR Cherinka, B Eigenbrot, A Gunn, JE Harding, P Hogg, DW Sanchez-Gallego, JR Sanchez, SF Wake, DA Weijmans, AM Xiao, T Zhang, K AF Yan, Renbin Tremonti, Christy Bershady, Matthew A. Law, David R. Schlegel, David J. Bundy, Kevin Drory, Niv MacDonald, Nicholas Bizyaev, Dmitry Blanc, Guillermo A. Blanton, Michael R. Cherinka, Brian Eigenbrot, Arthur Gunn, James E. Harding, Paul Hogg, David W. Sanchez-Gallego, Jose R. Sanchez, Sebastian F. Wake, David A. Weijmans, Anne-Marie Xiao, Ting Zhang, Kai TI SDSS-IV/MaNGA: SPECTROPHOTOMETRIC CALIBRATION TECHNIQUE SO ASTRONOMICAL JOURNAL LA English DT Article DE atmospheric effects; methods: observational; surveys; techniques: imaging spectroscopy ID DIGITAL SKY SURVEY; 2.5 M TELESCOPE; GALAXY SURVEY; DATA RELEASE; ULTRAVIOLET; ABUNDANCES; STANDARDS; CALIFA; STAR AB Mapping Nearby Galaxies at Apache Point Observatory (MaNGA), one of three core programs in the Sloan Digital Sky Survey-IV, is an integral-field spectroscopic survey of roughly 10,000 nearby galaxies. It employs dithered observations using 17 hexagonal bundles of 2'' fibers to obtain resolved spectroscopy over a wide wavelength range of 3600-10300 angstrom. To map the internal variations within each galaxy, we need to perform accurate spectral surface photometry, which is to calibrate the specific intensity at every spatial location sampled by each individual aperture element of the integral field unit. The calibration must correct only for the flux loss due to atmospheric throughput and the instrument response, but not for losses due to the finite geometry of the fiber aperture. This requires the use of standard star measurements to strictly separate these two flux loss factors (throughput versus geometry), a difficult challenge with standard single-fiber spectroscopy techniques due to various practical limitations. Therefore, we developed a technique for spectral surface photometry using multiple small fiber-bundles targeting standard stars simultaneously with galaxy observations. We discuss the principles of our approach and how they compare to previous efforts, and we demonstrate the precision and accuracy achieved. MaNGA's relative calibration between the wavelengths of H alpha and H beta has an rms of 1.7%, while that between [N II] lambda 6583 and [O II] lambda 3727 has an rms of 4.7%. Using extinction-corrected star formation rates and gas-phase metallicities as an illustration, this level of precision guarantees that flux calibration errors will be sub-dominant when estimating these quantities. The absolute calibration is better than 5% for more than 89% of MaNGA's wavelength range. C1 [Yan, Renbin; Sanchez-Gallego, Jose R.; Zhang, Kai] Univ Kentucky, Dept Phys & Astron, Lexington, KY 40506 USA. [Tremonti, Christy; Bershady, Matthew A.; Eigenbrot, Arthur; Wake, David A.] Univ Wisconsin, Dept Astron, Madison, WI 53706 USA. [Law, David R.] Space Telescope Sci Inst, Baltimore, MD 21218 USA. [Schlegel, David J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Phys, Berkeley, CA 94720 USA. [Bundy, Kevin] Univ Tokyo, UTIAS, Kavli IPMU WPI, Kashiwa, Chiba 2778583, Japan. [Drory, Niv] Univ Texas Austin, Dept Astron, McDonald Observ, Austin, TX 78712 USA. [MacDonald, Nicholas] Univ Washington, Dept Astron, Seattle, WA 98195 USA. [Bizyaev, Dmitry] Apache Point Observ, Sunspot, NM 88349 USA. [Bizyaev, Dmitry] Moscow MV Lomonosov State Univ, Sternberg Astron Inst, Moscow, Russia. [Blanc, Guillermo A.] Univ Chile, Dept Astron, Santiago, Chile. [Blanc, Guillermo A.] CATA, Santiago, Chile. [Blanc, Guillermo A.] Observ Carnegie Inst Sci, Pasadena, CA 91101 USA. [Blanton, Michael R.; Hogg, David W.] New York Univ, Dept Phys, Ctr Cosmol & Particle Phys, New York, NY 10003 USA. [Cherinka, Brian] Univ Toronto, Dunlap Inst Astron & Astrophys, Toronto, ON M55 3H4, Canada. [Gunn, James E.] Princeton Univ, Dept Astrophys Sci, Princeton, NJ 08544 USA. [Harding, Paul] Case Western Reserve Univ, Dept Astron, Cleveland, OH 44106 USA. [Sanchez, Sebastian F.] Univ Nacl Autonoma Mexico, Inst Astron, Mexico City 04510, DF, Mexico. [Wake, David A.] Open Univ, Dept Phys Sci, Milton Keynes MK7 6AA, Bucks, England. [Weijmans, Anne-Marie] Univ St Andrews, Dept Phys & Astron, St Andrews KY16 9SS, Fife, Scotland. [Xiao, Ting] Shanghai Astron Observ, Shanghai 200030, Peoples R China. RP Yan, RB (reprint author), Univ Kentucky, Dept Phys & Astron, 505 Rose St, Lexington, KY 40506 USA. EM yanrenbin@uky.edu RI Blanc, Guillermo/I-5260-2016; Xiao, Ting/Q-1022-2016 FU Leverhulme Trust Early Career Fellowship; National Science Foundation; U.S. Department of Energy Office of Science; Alfred P. Sloan Foundation; Center for High-Performance Computing at the University of Utah; Brazilian Participation Group; Carnegie Institution for Science, Carnegie Mellon University; Chilean Participation Group; French Participation Group; Harvard-Smithsonian Center for Astrophysics, Instituto de Astrofisica de Canarias; Johns Hopkins University, Kavli Institute for the Physics and Mathematics of the universe (IPMU)/University of Tokyo; Lawrence Berkeley National Laboratory; Leibniz Institut fur Astrophysik Potsdam (AIP); Max-Planck-Institut fur Astronomie (MPIA Heidelberg); Max-Planck-Institut fur Astrophysik (MPA Garching); Max-Planck-Institut fur Extraterrestrische Physik (MPE); National Astronomical Observatory of China; New Mexico State University; New York University; University of Notre Dame; Observatrio Nacional/MCTI; Ohio State University; Pennsylvania State University; Shanghai Astronomical Observatory; United Kingdom Participation Group; Universidad Nacional Autonoma de Mexico; University of Arizona; University of Colorado Boulder; University of Oxford; University of Portsmouth; University of Utah; University of Virginia; University of Washington; University of Wisconsin; Vanderbilt University; Yale University; [RSF 14-50-00043] FX We thank the referee for the very useful comments which helped improve the paper. A.W. acknowledges support of a Leverhulme Trust Early Career Fellowship. D.B. acknowledges support by grant RSF 14-50-00043.; This project made use of data taken in both SDSS-III and SDSS-IV. Funding for SDSS-III has been provided by the Alfred P. Sloan Foundation, the Participating Institutions, the National Science Foundation, and the U.S. Department of Energy Office of Science. Funding for the Sloan Digital Sky Survey IV has been provided by the Alfred P. Sloan Foundation, the U.S. Department of Energy Office of Science, and the Participating Institutions. SDSS- IV acknowledges support and resources from the Center for High-Performance Computing at the University of Utah. The SDSS web site is www.sdss.org. SDSS is managed by the Astrophysical Research Consortium for the Participating Institutions in both collaborations. In SDSS-III these include the University of Arizona, the Brazilian Participation Group, Brookhaven National Laboratory, Carnegie Mellon University, University of Florida, the French Participation Group, the German Participation Group, Harvard University, the Instituto de Astrofisica de Canarias, the Michigan State/Notre Dame/JINA Participation Group, Johns Hopkins University, Lawrence Berkeley National Laboratory, Max Planck Institute for Astrophysics, Max Planck Institute for Extraterrestrial Physics, New Mexico State University, New York University, Ohio State University, Pennsylvania State University, University of Portsmouth, Princeton University, the Spanish Participation Group, University of Tokyo, University of Utah, Vanderbilt University, University of Virginia, University of Washington, and Yale University.; The Participating Institutions in SDSS-IV include the Brazilian Participation Group, the Carnegie Institution for Science, Carnegie Mellon University, the Chilean Participation Group, the French Participation Group, Harvard-Smithsonian Center for Astrophysics, Instituto de Astrofisica de Canarias, The Johns Hopkins University, Kavli Institute for the Physics and Mathematics of the universe (IPMU)/University of Tokyo, Lawrence Berkeley National Laboratory, Leibniz Institut fur Astrophysik Potsdam (AIP), Max-Planck-Institut fur Astronomie (MPIA Heidelberg), Max-Planck-Institut fur Astrophysik (MPA Garching), Max-Planck-Institut fur Extraterrestrische Physik (MPE), National Astronomical Observatory of China, New Mexico State University, New York University, University of Notre Dame, Observatrio Nacional/MCTI, The Ohio State University, Pennsylvania State University, Shanghai Astronomical Observatory, United Kingdom Participation Group, Universidad Nacional Autonoma de Mexico, University of Arizona, University of Colorado Boulder, University of Oxford, University of Portsmouth, University of Utah, University of Virginia, University of Washington, University of Wisconsin, Vanderbilt University, and Yale University. NR 33 TC 12 Z9 12 U1 2 U2 4 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-6256 EI 1538-3881 J9 ASTRON J JI Astron. J. PD JAN PY 2016 VL 151 IS 1 AR 8 DI 10.3847/0004-6256/151/1/8 PG 18 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA DB1EN UT WOS:000368250900008 ER PT J AU Dawson, WA Schneider, MD Tyson, JA Jee, MJ AF Dawson, William A. Schneider, Michael D. Tyson, J. Anthony Jee, M. James TI THE ELLIPTICITY DISTRIBUTION OF AMBIGUOUSLY BLENDED OBJECTS SO ASTROPHYSICAL JOURNAL LA English DT Article DE cosmology: miscellaneous; galaxies: general; gravitational lensing: weak ID SHAPE MEASUREMENT; SHEAR ESTIMATION; DEEP FIELD; LUMINOSITY; EVOLUTION; CONFUSION; GALAXIES; DENSITY; PROJECT; SYSTEM AB Using overlapping fields with space-based Hubble Space Telescope and ground-based Subaru Telescope imaging we identify a population of blended galaxies that are blended to such a large degree that they are detected as single objects in the ground-based monochromatic imaging, which we label "ambiguous blends." For deep imaging data, such as the depth targeted with the Large Synoptic Survey Telescope (LSST), the ambiguous blend population is both large (similar to 14%) and has a distribution of ellipticities that is different from that of unblended objects in a way that will likely be important for weak lensing measurements. Most notably, for a limiting magnitude of i similar to 27 we find that ambiguous blending results in a similar to 14% increase in shear noise (or an similar to 12% decrease in the effective projected number density of lensed galaxies; n(eff)) due to (1) larger intrinsic ellipticity dispersion, and (2) a scaling with the galaxy number density N-gal that is shallower than 1/root N-gal. For the LSST Gold Sample (i < 25.3) there is a similar to 7% increase in shear noise (or similar to 7% decrease in n(eff)). More importantly than these increases in the shear noise, we find that the ellipticity distribution of ambiguous blends has an rms that is 13% larger than that of non-blended galaxies. Given the need of future weak lensing surveys to constrain the ellipticity distribution of galaxies to better than a percent in order to mitigate cosmic shear multiplicative biases, if it is unaccounted for, the different ellipticity distribution of ambiguous blends could be a dominant systematic. C1 [Dawson, William A.; Schneider, Michael D.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Schneider, Michael D.; Tyson, J. Anthony; Jee, M. James] Univ Calif Davis, Davis, CA 95616 USA. RP Dawson, WA (reprint author), Lawrence Livermore Natl Lab, POB 808 L-210, Livermore, CA 94551 USA. EM will@dawsonresearch.com FU U.S. DOE, LLNL [DE-AC52-07NA27344]; NSF [AST-1108893]; DOE [DE-SC0009999]; NASA through a grant from STScI [GO-12377]; NASA [NAS5-26555] FX We thank the LSST DESC members for many valuable conversations related to this work, in particular David Kirkby and Andrew Bradshaw. Part of this work was performed under the auspices of the U.S. DOE by LLNL under contract DE-AC52-07NA27344. This material is based upon work supported by the NSF under grant No. AST-1108893 and DOE under grant DE-SC0009999. Support for program number GO-12377 was provided by NASA through a grant from STScI, which is operated by AURA, under NASA contract NAS5-26555. This work is based in part on data collected at the Subaru Telescope, which is operated by NOAJ. NR 30 TC 0 Z9 0 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-637X EI 1538-4357 J9 ASTROPHYS J JI Astrophys. J. PD JAN 1 PY 2016 VL 816 IS 1 AR 11 DI 10.3847/0004-637X/816/1/11 PG 10 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA DB0VH UT WOS:000368225100011 ER PT J AU Li, TL Zhou, XB Wang, K Zhao, DF Sadooghi, I Zhang, Z Raicu, I AF Li, Tonglin Zhou, Xiaobing Wang, Ke Zhao, Dongfang Sadooghi, Iman Zhang, Zhao Raicu, Ioan TI A convergence of key-value storage systems from clouds to supercomputers SO CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE LA English DT Article DE NoSQL database; distributed key-value store; supercomputer; cloud computing AB This paper presents a convergence of distributed key-value storage systems in clouds and supercomputers. It specifically presents ZHT, a zero-hop distributed key-value store system, which has been tuned for the requirements of high-end computing systems. ZHT aims to be a building block for future distributed systems, such as parallel and distributed file systems, distributed job management systems, and parallel programming systems. ZHT has some important properties, such as being lightweight, dynamically allowing nodes join and leave, fault tolerant through replication, persistent, scalable, and supporting unconventional operations such as append, compare and swap, callback in addition to the traditional insert/lookup/remove. We have evaluated ZHT's performance under a variety of systems, ranging from a Linux cluster with 64 nodes, an Amazon EC2 virtual cluster up to 96 nodes, to an IBM Blue Gene/P supercomputer with 8K nodes. We compared ZHT against other key-value stores and found it offers superior performance for the features and portability it supports. This paper also presents several real systems that have adopted ZHT, namely, FusionFS (a distributed file system), IStore (a storage system with erasure coding), MATRIX (distributed scheduling), Slurm++ (distributed HPC job launch), Fabriq (distributed message queue management); all of these real systems have been simplified because of key-value storage systems and have been shown to outperform other leading systems by orders of magnitude in some cases. It is important to highlight that some of these systems are rooted in HPC systems from supercomputers, while others are rooted in clouds and ad hoc distributed systems; through our work, we have shown how versatile key-value storage systems can be in such a variety of environments. Copyright (c) 2015 John Wiley & Sons, Ltd. C1 [Li, Tonglin; Wang, Ke; Zhao, Dongfang; Sadooghi, Iman; Raicu, Ioan] IIT, Dept Comp Sci, Chicago, IL 60616 USA. [Raicu, Ioan] Argonne Natl Lab, MCS Div, Lemont, IL USA. [Zhou, Xiaobing] Hortonworks, Palo Alto, CA USA. [Zhang, Zhao] Univ Calif Berkeley, AMP Lab, Berkeley, CA 94720 USA. RP Li, TL (reprint author), IIT, Dept Comp Sci, Chicago, IL 60616 USA. EM tli13@hawk.iit.edu FU National Science Foundation [NSF-1054974]; Office of Science of the U.S. Department of Energy [DE- AC02-06CH11357]; Amazon EC2 cloud research grant FX This work was supported in part by the National Science Foundation grant NSF-1054974. This research used resources of the Argonne Leadership Computing Facility at Argonne National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under contract DE- AC02-06CH11357. This research used Amazon EC2 cloud research grant. NR 60 TC 0 Z9 0 U1 2 U2 3 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1532-0626 EI 1532-0634 J9 CONCURR COMP-PRACT E JI Concurr. Comput.-Pract. Exp. PD JAN PY 2016 VL 28 IS 1 BP 44 EP 69 DI 10.1002/cpe.3614 PG 26 WC Computer Science, Software Engineering; Computer Science, Theory & Methods SC Computer Science GA DA8WB UT WOS:000368086200003 ER PT J AU Wang, K Qiao, K Sadooghi, I Zhou, XB Li, TL Lang, M Raicu, I AF Wang, Ke Qiao, Kan Sadooghi, Iman Zhou, Xiaobing Li, Tonglin Lang, Michael Raicu, Ioan TI Load-balanced and locality-aware scheduling for data-intensive workloads at extreme scales SO CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE LA English DT Article DE data-intensive computing; data-aware scheduling; work stealing; key-value stores; many-task computing AB Data-driven programming models such as many-task computing (MTC) have been prevalent for running data-intensive scientific applications. MTC applies over-decomposition to enable distributed scheduling. To achieve extreme scalability, MTC proposes a fully distributed task scheduling architecture that employs as many schedulers as the compute nodes to make scheduling decisions. Achieving distributed load balancing and best exploiting data locality are two important goals for the best performance of distributed scheduling of data-intensive applications. Our previous research proposed a data-aware work-stealing technique to optimize both load balancing and data locality by using both dedicated and shared task ready queues in each scheduler. Tasks were organized in queues based on the input data size and location. Distributed key-value store was applied to manage task metadata. We implemented the technique in MATRIX, a distributed MTC task execution framework. In this work, we devise an analytical suboptimal upper bound of the proposed technique, compare MATRIX with other scheduling systems, and explore the scalability of the technique at extreme scales. Results show that the technique is not only scalable but can achieve performance within 15% of the suboptimal solution. Copyright (c) 2015 John Wiley & Sons, Ltd. C1 [Wang, Ke; Sadooghi, Iman; Li, Tonglin; Raicu, Ioan] IIT, Dept Comp Sci, Chicago, IL 60616 USA. [Qiao, Kan] Google Inc, Seattle, WA 98103 USA. [Zhou, Xiaobing] Hortonworks Inc, Santa Clara, CA USA. [Lang, Michael] Los Alamos Natl Lab, Los Alamos, NM USA. [Raicu, Ioan] Argonne Natl Lab, Lemont, IL USA. RP Wang, K (reprint author), IIT, Dept Comp Sci, 10 W 31st St,Stuart Bldg,Room 002, Chicago, IL 60616 USA. EM kwang22@hawk.iit.edu FU U.S. Department of Energy [DE-FC02-06ER25750]; National Science Foundation (NSF) [OCI-1054974, CNS-1042543] FX This work was supported by the U.S. Department of Energy under the contract DE-FC02-06ER25750 and by the National Science Foundation (NSF) under grant OCI-1054974, and also in part by the National Science Foundation (NSF) under the award CNS-1042543 (PRObE, http://www.nmc-probe.org/). NR 75 TC 2 Z9 2 U1 0 U2 5 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1532-0626 EI 1532-0634 J9 CONCURR COMP-PRACT E JI Concurr. Comput.-Pract. Exp. PD JAN PY 2016 VL 28 IS 1 BP 70 EP 94 DI 10.1002/cpe.3617 PG 25 WC Computer Science, Software Engineering; Computer Science, Theory & Methods SC Computer Science GA DA8WB UT WOS:000368086200004 ER PT J AU Terban, MW Cheung, EY Krolikowski, P Billinge, SJL AF Terban, Maxwell W. Cheung, Eugene Y. Krolikowski, Paul Billinge, Simon J. L. TI Recrystallization, Phase Composition, and Local Structure of Amorphous Lactose from the Total Scattering Pair Distribution Function SO CRYSTAL GROWTH & DESIGN LA English DT Article ID X-RAY-DIFFRACTION; GLASS-TRANSITION TEMPERATURE; SPRAY-DRIED LACTOSE; SOLID-STATE NMR; ALPHA-LACTOSE; PHARMACEUTICAL SOLIDS; CRYSTALLIZATION KINETICS; POWDER DIFFRACTION; MOISTURE SORPTION; RELATIVE-HUMIDITY AB Total scattering pair distribution function (TSPDF) analysis of synchrotron X-ray diffraction data has been used to study the structural characteristics of amorphous lactose and its subsequent recrystallization on aging. This shows that the recrystallization kinetics vary substantially between spray dried, lyophilized, and melt quenched samples aged at 40 degrees C/75% relative humidity (RH), although all samples consistently form the stable a monohydrate when crystallization does occur. Using TSPDF it was possible to quantify the amount of amorphous and crystalline phases present, as well as to extract other structural information such as crystallite size, as a function of time during aging from the different starting materials. We also were able to determine a correlation between a higher degree of local molecular ordering in the amorphous phase with decreased stability against recrystallization. This study shows the rich information that may be obtained from a TSPDF analysis of recrystallization from the amorphous state in organic systems. C1 [Terban, Maxwell W.; Billinge, Simon J. L.] Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA. [Cheung, Eugene Y.; Krolikowski, Paul] Amgen Inc, Cambridge, MA 02142 USA. [Billinge, Simon J. L.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. RP Billinge, SJL (reprint author), Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA. EM sb2896@columbia.edu FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886]; US National Science Foundation [DMR-1216643] FX 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. Work at Columbia U. was supported in part by the US National Science Foundation through award DMR-1216643. NR 59 TC 1 Z9 1 U1 10 U2 21 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1528-7483 EI 1528-7505 J9 CRYST GROWTH DES JI Cryst. Growth Des. PD JAN PY 2016 VL 16 IS 1 BP 210 EP 220 DI 10.1021/acs.cgd.5b01100 PG 11 WC Chemistry, Multidisciplinary; Crystallography; Materials Science, Multidisciplinary SC Chemistry; Crystallography; Materials Science GA DA7CY UT WOS:000367963400023 ER PT J AU Wang, SM Yu, XH Zhang, JZ Wang, LP Leinenweber, K He, DW Zhao, YS AF Wang, Shanmin Yu, Xiaohui Zhang, Jianzhong Wang, Liping Leinenweber, Kurt He, Duanwei Zhao, Yusheng TI Synthesis, Hardness, and Electronic Properties of Stoichiometric VN and CrN SO CRYSTAL GROWTH & DESIGN LA English DT Article ID TRANSITION-METAL NITRIDES; RAY PHOTOEMISSION SPECTRA; SINGLE-CRYSTAL GROWTH; HIGH-PRESSURE; GALLIUM NITRIDE; TIN; SEMICONDUCTOR; SPECTROSCOPY; POLYMORPHS; DEPOSITION AB We report synthesis of single-crystal VN and CrN through high-pressure ionexchange reaction routes. The final products are stoichiometric and have crystallite sizes in the range of 50-120 mu m. We also prepared VN and TiN crystals using high-pressure sintering of nitride powders. On the basis of single-crystal indentation testing, the determined asymptotic Vickers hardness for TiN, VN, and CrN is 18 (1), 10 (1), and 16 (1) GPa, respectively. The relatively low hardness in VN indicates that the metallic bonding prevails due to the overfilled metallic a bonds, although the cation-anion covalent hybridization in this compound is much stronger than that in TiN and CrN. All three nitrides are intrinsically excellent metals at ambient pressure. In particular, VN exhibits superconducting transition at T-c approximate to 7.8 K, which is slightly lower than the reported values for nitrogen-deficient or crystallinedisordered samples due to unsuppressed "spin fluctuation" in the well-crystallized stoichiometric VN. The magnetostructural transition in CrN correlates with a metal metal transition at T-N = 240(5) K and is accompanied by a similar to 40% drop in electrical resistivity. In addition, more detailed electronic properties are presented with new insights into these nitrides. C1 [Wang, Shanmin; Wang, Liping; Zhao, Yusheng] Univ Nevada, HiPSEC, Las Vegas, NV 89154 USA. [Wang, Shanmin; Wang, Liping; Zhao, Yusheng] Univ Nevada, Dept Phys, Las Vegas, NV 89154 USA. [Wang, Shanmin; He, Duanwei] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China. [Yu, Xiaohui] Chinese Acad Sci, Inst Phys, Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China. [Zhang, Jianzhong] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. [Leinenweber, Kurt] Arizona State Univ, Sch Mol Sci, Tempe, AZ 85287 USA. RP Wang, SM (reprint author), Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. EM ShanminWang@gmail.com; Yusheng.Zhao@UNLV.edu OI Zhang, Jianzhong/0000-0001-5508-1782 FU UNLV High Pressure Science and Engineering Center (HiPSEC); DOE NNSA Center of Excellence [DE-FC52-06NA27684]; UNLV; China 973 Program; NNSF of China [2011CB808205, 11427810, 51472171] FX This work is supported by UNLV High Pressure Science and Engineering Center (HiPSEC), which is a DOE NNSA Center of Excellence operated under Cooperative Agreement DE-FC52-06NA27684, and UNLV startup funding to Y.Z. This work was partially supported by the China 973 Program and NNSF of China (Grant Nos. 2011CB808205, 11427810, and 51472171). We also thank M. Chen for help on the sample synthesis and XPS measurement. NR 68 TC 2 Z9 2 U1 12 U2 56 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1528-7483 EI 1528-7505 J9 CRYST GROWTH DES JI Cryst. Growth Des. PD JAN PY 2016 VL 16 IS 1 BP 351 EP 358 DI 10.1021/acs.cgd.5b01312 PG 8 WC Chemistry, Multidisciplinary; Crystallography; Materials Science, Multidisciplinary SC Chemistry; Crystallography; Materials Science GA DA7CY UT WOS:000367963400039 ER PT J AU Radmilovic, VV Kacher, J Ivanovic, ER Minor, AM Radmilovic, VR AF Radmilovic, Vuk V. Kacher, Josh Ivanovic, Evica R. Minor, Andrew M. Radmilovic, Velimir R. TI Multiple Twinning and Stacking Faults in Silver Dendrites SO CRYSTAL GROWTH & DESIGN LA English DT Article ID ENHANCED RAMAN-SCATTERING; METAL NANOPARTICLES; OPTICAL-PROPERTIES; FACILE SYNTHESIS; GERMANIUM DENDRITES; GROWTH-MECHANISM; BINARY ALLOY; NANOCRYSTALS; DISPLACEMENT; NANOPRISMS AB Detailed defect structure of dendrite formation was studied in order to connect the mesoscopic with the atomistic structure. It was demonstrated that twinning and stacking fault formation play a central role in the growth of electrodeposited Ag dendrites. The broad faces of Ag dendrites and the main trunk growth direction were found to be ((1) over bar 11) and [(1) over bar1 (2) over bar], respectively. Dendrite branches also formed and grew from the main trunk parallel to the [12 (1) over bar] and [(211) over bar] crystallographic directions. Twins and stacking faults were found to reside on the {111} crystallographic planes, as expected for a face centered cubic (FCC) Ag crystal. Using electron back scattered diffraction (EBSD) we found two variants of in-plane 60 degrees rotational twin domains in the ((1) over bar 11) broad dendrite surface plane. The intersections of twins and stacking faults with dendrite arm surfaces are perpendicular to the (112) arm growth directions. However, occasionally twins on the {111} planes parallel to the (112) arm growth directions were also observed. Although defect assisted dendrite growth is facilitated by twinning and stacking fault formation on {111} planes, the growth directions of the trunk and branches are not of the (111) type, but rather close to (112). The (112) growth directions are maintained by breaking dendrite facets into thermodynamically stable 111 and 200 steps and structural ledges of different length. C1 [Radmilovic, Vuk V.] Univ Belgrade, Fac Technol & Met, Innovat Ctr, Belgrade 11120, Serbia. [Kacher, Josh] Georgia Inst Technol, Dept Mat Sci & Engn, Atlanta, GA 30332 USA. [Ivanovic, Evica R.] Univ Belgrade, Fac Agr, Belgrade 11000, Serbia. [Minor, Andrew M.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Minor, Andrew M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Natl Ctr Elect Microscopy, Berkeley, CA 94720 USA. [Radmilovic, Velimir R.] Univ Belgrade, Fac Technol & Met, Belgrade 11120, Serbia. [Radmilovic, Velimir R.] Serbian Acad Arts & Sci, Belgrade 11000, Serbia. RP Radmilovic, VV (reprint author), Univ Belgrade, Fac Technol & Met, Innovat Ctr, Karnegijeva 4, Belgrade 11120, Serbia. EM vukradmilovic@tmf.bg.ac.rs FU Ministry of Education, Science and Technological Development of the Republic of Serbia [11145019, 172054]; Serbian Academy of Sciences and Arts [F-141]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX V.V.R. and V.R.R. acknowledge support by the Ministry of Education, Science and Technological Development of the Republic of Serbia, under contract Nos. 11145019 and 172054, respectively. V.R.R. acknowledges support by Serbian Academy of Sciences and Arts under contract #F-141. Electron microscopy was performed at the Molecular Foundry, which is supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 55 TC 2 Z9 2 U1 8 U2 25 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1528-7483 EI 1528-7505 J9 CRYST GROWTH DES JI Cryst. Growth Des. PD JAN PY 2016 VL 16 IS 1 BP 467 EP 474 DI 10.1021/acs.cgd.5b01459 PG 8 WC Chemistry, Multidisciplinary; Crystallography; Materials Science, Multidisciplinary SC Chemistry; Crystallography; Materials Science GA DA7CY UT WOS:000367963400052 ER PT J AU Ternette, N Yang, HB Partridge, T Llano, A Cedeno, S Fischer, R Charles, PD Dudek, NL Mothe, B Crespo, M Fischer, WM Korber, BTM Nielsen, M Borrow, P Purcell, AW Brander, C Dorrell, L Kessler, BM Hanke, T AF Ternette, Nicola Yang, Hongbing Partridge, Thomas Llano, Anuska Cedeno, Samandhy Fischer, Roman Charles, Philip D. Dudek, Nadine L. Mothe, Beatriz Crespo, Manuel Fischer, William M. Korber, Bette T. M. Nielsen, Morten Borrow, Persephone Purcell, Anthony W. Brander, Christian Dorrell, Lucy Kessler, Benedikt M. Hanke, Tomas TI Defining the HLA class I-associated viral antigen repertoire from HIV-1-infected human cells SO EUROPEAN JOURNAL OF IMMUNOLOGY LA English DT Article DE Cytotoxic T cells; Human immunodeficiency virus type I; Human leukocyte antigen; Immunopeptidome; Mass spectrometry ID MHC CLASS-I; HUMAN-IMMUNODEFICIENCY-VIRUS; T-CELLS; PEPTIDE EPITOPES; RESPONSES; HIV-1; LENGTH; IMMUNODOMINANCE; QUANTITATION; LYMPHOCYTES AB Recognition and eradication of infected cells by cytotoxic T lymphocytes is a key defense mechanism against intracellular pathogens. High-throughput definition of HLA class I-associated immunopeptidomes by mass spectrometry is an increasingly important analytical tool to advance our understanding of the induction of T-cell responses against pathogens such as HIV-1. We utilized a liquid chromatography tandem mass spectrometry workflow including de novo-assisted database searching to define the HLA class I-associated immunopeptidome of HIV-1-infected human cells. We here report for the first time the identification of 75 HIV-1-derived peptides bound to HLA class I complexes that were purified directly from HIV-1-infected human primary CD4(+) T cells and the C8166 human T-cell line. Importantly, one-third of eluted HIV-1 peptides had not been previously known to be presented by HLA class I. Over 82% of the identified sequences originated from viral protein regions for which T-cell responses have previously been reported but for which the precise HLA class I-binding sequences have not yet been defined. These results validate and expand the current knowledge of virus-specific antigenic peptide presentation during HIV-1 infection and provide novel targets for T-cell vaccine development. C1 [Ternette, Nicola; Borrow, Persephone; Dorrell, Lucy; Hanke, Tomas] Univ Oxford, Nuffield Dept Med, Jenner Inst, Oxford OX3 7FZ, England. [Ternette, Nicola; Partridge, Thomas; Fischer, Roman; Charles, Philip D.; Kessler, Benedikt M.] Univ Oxford, Nuffield Dept Med, Target Discovery Inst, Oxford OX3 7FZ, England. [Yang, Hongbing; Dorrell, Lucy] NIHR Oxford Biomed Res Ctr, Oxford, England. [Yang, Hongbing; Partridge, Thomas; Borrow, Persephone; Dorrell, Lucy] Univ Oxford, Nuffield Dept Med, Oxford OX3 7FZ, England. [Llano, Anuska; Cedeno, Samandhy; Mothe, Beatriz; Brander, Christian] Autonomous Univ Barcelona, HIVACAT, Irsicaixa AIDS Res Inst, Badalona, Spain. [Dudek, Nadine L.; Purcell, Anthony W.] Monash Univ, Dept Biochem & Mol Biol, Clayton, Vic, Australia. [Mothe, Beatriz] Hosp Badalona Germans Trias & Pujol, Lluita Sida Fdn, Badalona, Spain. [Mothe, Beatriz; Brander, Christian] Univ Vic, Univ Cent Catalunya, Vic, Spain. [Crespo, Manuel] Hosp Valle De Hebron, HIV Unit, Barcelona, Spain. [Fischer, William M.; Korber, Bette T. M.] Los Alamos Natl Lab, Theoret Biol, Grp T 6, Los Alamos, NM USA. [Nielsen, Morten] Tech Univ Denmark, Dept Syst Biol, Ctr Biol Sequence Anal, DK-2800 Lyngby, Denmark. [Brander, Christian] Inst Catalana Recerca & Estudis Avancats, Barcelona, Spain. RP Ternette, N (reprint author), Univ Oxford, Nuffield Dept Med, Jenner Inst, Oxford OX3 7FZ, England. EM nicola.ternette@ndm.ox.ac.uk RI Nielsen, Morten/E-7754-2011; OI Nielsen, Morten/0000-0001-7885-4311; Korber, Bette/0000-0002-2026-5757; Ternette, Nicola/0000-0002-9283-0743; Purcell, Anthony/0000-0003-0532-8331; Fischer, Roman/0000-0002-9715-5951; Kessler, Benedikt/0000-0002-8160-2446 FU Medical Research Council (MRC) [G1001757, K012037]; UK Department for International Development (DFID) under the MRC/DFID; HIVACAT programme; Ministerio de Ciencia y Tecnologia, Spain [MTM2008-06747-C02-00, FIPSE 36-0737-0]; Instituto de Salud Carlos III (FIS, Rio Hortega) [CM08/00020]; National Health and Medical Research Council of Australia [1044215] FX This work was jointly funded by the Medical Research Council (MRC, project grant G1001757 to T.H. and B.M.K.) and the UK Department for International Development (DFID) under the MRC/DFID Concordant agreement. The project was further supported by the MRC programme grant K012037 to P.B., and the HIVACAT programme and grant to C.B. MTM2008-06747-C02-00 (GG) from the Ministerio de Ciencia y Tecnologia, Spain, FIPSE 36-0737-0. N.T. is a Nuffield Department of Medicine Leadership Fellow, B.M. is supported by a research fellowship grant from the Instituto de Salud Carlos III (FIS, Rio Hortega, CM08/00020), and is at present time a Joan Rodes investigator (JR13/00024), Madrid, Spain. A.W.P. is supported by a senior research fellowship from the National Health and Medical Research Council of Australia (1044215). T.H., L.D., and P.B. are Jenner Institute Investigators. NR 38 TC 5 Z9 5 U1 3 U2 6 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0014-2980 EI 1521-4141 J9 EUR J IMMUNOL JI Eur. J. Immunol. PD JAN PY 2016 VL 46 IS 1 BP 60 EP 69 DI 10.1002/eji.201545890 PG 10 WC Immunology SC Immunology GA DB0YO UT WOS:000368234800009 PM 26467324 ER PT J AU Ponou, S Doverbratt, I Lidin, S Miller, GJ AF Ponou, Simeon Doverbratt, Isa Lidin, Sven Miller, Gordon J. TI Structure and Bonding of an Intergrowth Phase Ca7Ag2+xGe7-x (x approximate to 2/3) Featuring a Zintl-Type Polyanionic Chain SO EUROPEAN JOURNAL OF INORGANIC CHEMISTRY LA English DT Article DE Zintl phases; Intermetallic compounds; Germanium; Electronic structure; Coloring problem ID ELECTRONIC-STRUCTURE; CRYSTAL-STRUCTURE; SOLIDS; METAL; DENSITY; CLUSTER; LITHIUM AB Single crystals of a new ternary phase, Ca7Ag2+xGe7-x [x = 0.48(3)], were obtained from as side-product of high-temperature solid-state reactions, and its crystal structure determined by X-ray diffraction methods. Following the Zintl concept, the anionic substructure consists of a novel pentameric Zintl anion [Ge-5](12-) with C-2v local symmetry, as well as [AgxGe2-x]((6-3x)-) units accounting for [Ge-2](6-) dimers and isolated Ge4- (and Ag+) species sharing the same atomic sites. DFT-level band structure calculations were carried out on a hypothetical, fully ordered model (x = 0). We found that the electronic structure associated with the planar W-shaped [Ge-5](12-) polyanions is more suited to optimize the structure's stability than the helical configuration of the isoelectronic [Se-5](2-), in the context of incomplete charge transfer from the electropositive metal Ca. Thus, the antibonding states at the Fermi level that are centered on the two [Ge-n]((2n+2)-) oligomers can be depopulated by means of Ge-to-Ca electron back donation, strengthening at the same time the Ge-Ge bonds. These antibonding states also endow the system with substantial electronic flexibility, which may result in some phase width. Finally, plausible local ordering models of Ag/Ge mixing in [AgxGe2-x]((6-3x)-) units for x = 2/3, as expected from the Zintl concept, are briefly discussed within the coloring problem approach. C1 [Ponou, Simeon; Doverbratt, Isa; Lidin, Sven] Lund Univ, Dept Chem, Ctr Anal & Synth, S-22100 Lund, Sweden. [Ponou, Simeon; Miller, Gordon J.] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. [Ponou, Simeon; Miller, Gordon J.] Iowa State Univ, Ames Lab, Ames, IA 50011 USA. RP Ponou, S (reprint author), Lund Univ, Dept Chem, Ctr Anal & Synth, Box 124, S-22100 Lund, Sweden. EM simeon.ponou@chem.lu.se; gmiller@iastate.edu FU Swedish National Science Council (VR); US National Science Foundation (NSF) [NSF DMR 10-05765, 12-09135]; Axel Wenner-Gren Foundation FX This work was financially supported by the Swedish National Science Council (VR) and the US National Science Foundation (NSF) (grant numbers NSF DMR 10-05765 and 12-09135). S. P. also thanks the Axel Wenner-Gren Foundation for a fellowship. NR 51 TC 2 Z9 2 U1 2 U2 4 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1434-1948 EI 1099-0682 J9 EUR J INORG CHEM JI Eur. J. Inorg. Chem. PD JAN PY 2016 IS 1 BP 169 EP 176 DI 10.1002/ejic.201501176 PG 8 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DA3VK UT WOS:000367727600021 ER PT J AU Schneebeli, K Mathesius, U Zwart, AB Bragg, JN Vogel, JP Watt, M AF Schneebeli, Katharina Mathesius, Ulrike Zwart, Alexander B. Bragg, Jennifer N. Vogel, John P. Watt, Michelle TI Brachypodium distachyon genotypes vary in resistance to Rhizoctonia solani AG8 SO FUNCTIONAL PLANT BIOLOGY LA English DT Article DE adventitious roots; crown roots; defense; growth defence trade-off; monocot; nodal roots; plant-pathogen interaction ID NECROTROPHIC PATHOGENS RHIZOCTONIA; ROOT-ROT; CONTROLLED ENVIRONMENT; DISEASE RESISTANCE; TEMPERATE CEREALS; WHEAT; MODEL; ARABIDOPSIS; AG-8; BIOSYNTHESIS AB Brachypodium distachyon (L.) P. Beauv. (Bd) has previously been developed as a pathosystem model for the wheat root rot pathogen Rhizoctonia solani Kuhn anastomosis group 8 (AG8). Here we explore variation in resistance to R. solani AG8 in Bd, to determine whether genomic tools could be used to find Bd genes involved in the grass defence response, with the aim of using this information for the improvement of Rhizoctonia root rot resistance in wheat. We looked for variation in resistance to R. solani AG8 in a diverse Bd natural accession collection and in Bd T-DNA insertion lines selected based on putative mechanisms reported for tagged genes. All lines were susceptible to the pathogen. Repeatable and significant variation in resistance was measured in both groups, with greater variation in resistance found across the natural accessions than in the T-DNA lines. The widest and most repeatable variation in resistance was between lines Koz-3 and BdTR 13a. The ratio of R. solani AG8-inoculated to uninoculated root length for line Koz-3 was 33% greater than the same ratio for line BdTR 13a. The increased resistance of Koz-3 was associated with nodal root initiation in response to the pathogen. A negative correlation between seedling vigour and resistance was observed, but found not to be the sole source of variation in resistance to R. solani AG8. The only T-DNA line with significantly greater resistance to R. solani AG8 than the reference line had an insertion in a putative galactosyltransferase gene; however, this result needs further confirmation. Genetic resistance to Rhizoctonia root rot is not available in wheat cultivars and only a few instances of quantitative resistance to the pathogen have been described within close relatives of wheat. Brachypodium distachyon offers potential for further investigation to find genes associated with quantitative resistance and mechanisms of tolerance to R. solani AG8. C1 [Schneebeli, Katharina; Zwart, Alexander B.; Watt, Michelle] CSIRO, Agr Flagship, Canberra, ACT 2601, Australia. [Schneebeli, Katharina; Mathesius, Ulrike] Australian Natl Univ, Res Sch Biol, Div Plant Sci, Canberra, ACT 2601, Australia. [Bragg, Jennifer N.] Joint BioEnergy Inst, Emeryville, CA 94608 USA. [Vogel, John P.] DOE Joint Genome Inst, Walnut Creek, CA 94598 USA. [Vogel, John P.] USDA, ARS, Western Reg Res Ctr, Albany, CA 94710 USA. RP Schneebeli, K (reprint author), NSW Dept Primary Ind, 21 888 Kamilaroi Highway, Narrabri, NSW 2390, Australia. EM kathy.schneebeli@dpi.nsw.gov.au RI Watt, Michelle/I-6226-2016; Mathesius, Ulrike/C-9767-2009; Schneebeli, Katharina/A-9947-2011; OI Watt, Michelle/0000-0001-7843-0957; Schneebeli, Katharina/0000-0002-2256-0645; Vogel, John/0000-0003-1786-2689 FU Australian Grains Research and Development Corporation (GRDC) [CSP 00129]; Office of Biological and Environmental Research, Office of Science, US Department of Energy [DE-SC0001526, DE-AI02-07ER64452]; USA Department of Energy Joint Genome Institute, a DOE Office of Science User Facility [DE-AC02-05CH11231] FX We thank Vincent Chochois for help with producing seed for these experiments and Jonathan Anderson for providing the isolate of R. solani AG8. This work was funded by a PhD stipend to KS from the Australian Grains Research and Development Corporation (GRDC) through grant CSP 00129, and supported by the Office of Biological and Environmental Research, Office of Science, US Department of Energy, interagency agreements DE-SC0001526 and DE-AI02-07ER64452 to JPV and MW. The work conducted by the USA Department of Energy Joint Genome Institute, a DOE Office of Science User Facility, is supported under Contract No. DE-AC02-05CH11231. NR 37 TC 1 Z9 1 U1 4 U2 9 PU CSIRO PUBLISHING PI CLAYTON PA UNIPARK, BLDG 1, LEVEL 1, 195 WELLINGTON RD, LOCKED BAG 10, CLAYTON, VIC 3168, AUSTRALIA SN 1445-4408 EI 1445-4416 J9 FUNCT PLANT BIOL JI Funct. Plant Biol. PY 2016 VL 43 IS 2 SI SI BP 189 EP 198 DI 10.1071/FP15244 PG 10 WC Plant Sciences SC Plant Sciences GA DA8DX UT WOS:000368036300009 ER PT J AU Hutchinson, MI Powell, AJ Tsang, A O'Toole, N Berka, RM Barry, K Grigoriev, IV Natvig, DO AF Hutchinson, Miriam I. Powell, Amy J. Tsang, Adrian O'Toole, Nicholas Berka, Randy M. Barry, Kerrie Grigoriev, Igor V. Natvig, Donald O. TI Genetics of mating in members of the Chaetomiaceae as revealed by experimental and genomic characterization of reproduction in Myceliophthora heterothallica SO FUNGAL GENETICS AND BIOLOGY LA English DT Article DE Myceliophthora heterothallica; Thermophile; Chaetomiaceae; Heterothallism; Mating; Genomics ID NEUROSPORA-CRASSA; THIELAVIA-TERRESTRIS; THERMOPHILIC FUNGI; GENES; PHYLOGENY; EVOLUTION; EUKARYOTE; LOCI AB Members of the Chaetomiaceae are among the most studied fungi in industry and among the most reported in investigations of biomass degradation in both natural and laboratory settings. The family is recognized for production of carbohydrate-active enzymes and antibiotics. Thermophilic species are of special interest for their abilities to produce thermally stable enzymes and to be grown under conditions that are unsuitable for potential contaminant microorganisms. Such interests led to the recent acquisition of genome sequences from several members of the family, including thermophilic species, several of which are reported here for the first time. To date, however, thermophilic fungi in industry have served primarily as parts reservoirs and there has been no good genetic model for species in the family Chaetomiaceae or for thermophiles in general. We report here on the reproductive biology of the thermophile Myceliophthora heterothallica, which is heterothallic, unlike most described species in the family. We confirmed heterothallism genetically by following the segregation of mating type idiomorphs and other markers. We have expanded the number of known sexually-compatible individuals from the original isolates from Indiana and Germany to include several isolates from New Mexico. An interesting aspect of development in M. heterothallica is that ascocarp formation is optimal at approximately 30 degrees C, whereas vegetative growth is optimal at 45 degrees C. Genome sequences obtained from several strains, including isolates of each mating type, revealed mating-type regions whose genes are organized similarly to those of other members of the Sordariales, except for the presence of a truncated version of the mat A-1 (MAT1-1-1) gene in mating-type a (MAT1-2) strains. In M. heterothallica and other Chaetomiaceae, mating-type A (MAT1-1) strains have the full-length version of mat A-1 that is typical of mating-type A strains of diverse Ascomycota, whereas a strains have only the truncated version. This truncated mat A-1 has an intact open reading frame and a derived start codon that is not present in mat A-1 from A strains. The predicted protein contains a region that is conserved across diverse mat A-1 genes, but it lacks the major alphal domain, which characterizes proteins in this family and is known to be required for fertility in A strains from other Ascomycota. Finally, we have used genes from M. heterothallica to probe for mating genes in other homothallic and heterothallic members of the Chaetomiaceae. The majority of homothallic species examined have a typical mat A-1,2,3 (MAT1-1-1,2,3) region in addition to an unlinked mat a-1 (MAT1-2-1) gene, reflecting one type of homothallism commonly observed in diverse Ascomycota. (C) 2015 Elsevier Inc. All rights reserved. C1 [Hutchinson, Miriam I.; Natvig, Donald O.] Univ New Mexico, Dept Biol, Albuquerque, NM 87131 USA. [Powell, Amy J.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Tsang, Adrian; O'Toole, Nicholas] Concordia Univ, Ctr Struct & Funct Genom, Montreal, PQ, Canada. [Berka, Randy M.] Novozymes Inc, Davis, CA USA. [Barry, Kerrie; Grigoriev, Igor V.] DOE Joint Genome Inst, Walnut Creek, CA USA. RP Natvig, DO (reprint author), Univ New Mexico, Dept Biol, Albuquerque, NM 87131 USA. EM dnatvig@gmail.com OI Natvig, Donald/0000-0003-0891-6534; Hutchinson, Miriam/0000-0003-4077-0184 FU Genome Canada; National Science Foundation award; University of New Mexico Research Allocations Committee; Community Sequencing Program award from the Department of Energy's Joint Genome Institute; U.S. Department of Energy Joint Genome Institute, a DOE Office of Science User Facility [DE-AC02-05CH11231]; National Institutes of Health [P30GM110907] FX This research was partially supported by Genome Canada, a National Science Foundation award to the University of New Mexico (UNM) for the Sevilleta Long-term Ecological Research program, a grant from the University of New Mexico Research Allocations Committee, and a Community Sequencing Program award from the Department of Energy's Joint Genome Institute. The work conducted by the U.S. Department of Energy Joint Genome Institute, a DOE Office of Science User Facility, is supported under Contract No. DE-AC02-05CH11231.; We thank George Rosenberg of the UNM Department of Biology's Molecular Biology Facility for help with sequence assembly, and we acknowledge additional technical support from this facility under National Institutes of Health grant P30GM110907. NR 44 TC 2 Z9 2 U1 4 U2 9 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 1087-1845 EI 1096-0937 J9 FUNGAL GENET BIOL JI Fungal Genet. Biol. PD JAN PY 2016 VL 86 BP 9 EP 19 DI 10.1016/j.fgb.2015.11.007 PG 11 WC Genetics & Heredity; Mycology SC Genetics & Heredity; Mycology GA DB2CH UT WOS:000368315400002 PM 26608618 ER PT J AU Qin, ZC Dunn, JB Kwon, HY Mueller, S Wander, MM AF Qin, Zhangcai Dunn, Jennifer B. Kwon, Hoyoung Mueller, Steffen Wander, Michelle M. TI Soil carbon sequestration and land use change associated with biofuel production: empirical evidence SO GLOBAL CHANGE BIOLOGY BIOENERGY LA English DT Article DE corn; cropland; emission factor; forest; grassland; life cycle analysis; Miscanthus; poplar; switchgrass; willow ID ORGANIC-CARBON; CROP RESIDUE; AGRICULTURAL MANAGEMENT; VERTICAL-DISTRIBUTION; UNITED-STATES; META ANALYSIS; NO-TILL; MATTER; MISCANTHUS; BIOENERGY AB Soil organic carbon (SOC) change can be a major impact of land use change (LUC) associated with biofuel feedstock production. By collecting and analyzing data from worldwide field observations of major LUCs from cropland, grassland, and forest to lands producing biofuel crops (i.e. corn, switchgrass, Miscanthus, poplar, and willow), we were able to estimate SOC response ratios and sequestration rates and evaluate the effects of soil depth and time scale on SOC change. Both the amount and rate of SOC change were highly dependent on the specific land transition. Irrespective of soil depth or time horizon, cropland conversions resulted in an overall SOC gain of 6-14% relative to initial SOC level, while conversion from grassland or forest to corn (without residue removal) or poplar caused significant carbon loss (9-35%). No significant SOC changes were observed in land converted from grasslands or forests to switchgrass, Miscanthus, or willow. The SOC response ratios were similar in both 0-30 and 0-100 cm soil depths in most cases, suggesting SOC changes in deep soil and that use of top soil only for SOC accounting in biofuel life cycle analysis (LCA) might underestimate total SOC changes. Soil carbon sequestration rates varied greatly among studies and land transition types. Generally, the rates of SOC change tended to be the greatest during the 10 years following land conversion and had declined to approach 0 within about 20 years for most LUCs. Observed trends in SOC change were generally consistent with previous reports. Soil depth and duration of study significantly influence SOC change rates and so should be considered in carbon emission accounting in biofuel LCA. High uncertainty remains for many perennial systems and forest transitions, additional field trials, and modeling efforts are needed to draw conclusions about the site- and system-specific rates and direction of change. C1 [Qin, Zhangcai; Dunn, Jennifer B.] Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA. [Kwon, Hoyoung] Int Food Policy Res Inst, Environm & Prod Technol Div, Washington, DC 20006 USA. [Mueller, Steffen] Univ Illinois, Energy Resources Ctr, Chicago, IL 60607 USA. [Wander, Michelle M.] Univ Illinois, Dept Nat Resources & Environm Sci, Urbana, IL 61801 USA. RP Qin, ZC (reprint author), Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA. EM zqin@anl.gov; jdunn@anl.gov OI QIN, ZHANGCAI/0000-0001-9414-4854 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 We are very grateful to Christopher Clark, Axel Don, Julie Jastrow, Umakant Mishra, Christopher Ramig, Tim Volk, Katja Walter, and Michael Wang for helpful communication and discussions. We thank Pete Smith and two anonymous reviews for insightful comments. 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. We thank Kristen Johnson, Alicia Lindauer, and Zia Haq of BETO for support and guidance. NR 62 TC 11 Z9 11 U1 6 U2 23 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 JAN PY 2016 VL 8 IS 1 BP 66 EP 80 DI 10.1111/gcbb.12237 PG 15 WC Agronomy; Biotechnology & Applied Microbiology; Energy & Fuels SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels GA DB0BB UT WOS:000368172500008 ER PT J AU Hellwinckel, C Clark, C Langholtz, M Eaton, L AF Hellwinckel, Chad Clark, Christopher Langholtz, Matthew Eaton, Laurence TI Simulated impact of the renewable fuels standard on US Conservation Reserve Program enrollment and conversion SO GLOBAL CHANGE BIOLOGY BIOENERGY LA English DT Article DE Conservation Reserve Program; Energy Independence and Security Act; land-use change; Renewable Fuel Standard; second-generation biofuels ID UNITED-STATES; SWITCHGRASS; GRASSLAND; BIOFUELS; BIOMASS; ENERGY AB A socioeconomic model is used to estimate the land-use implications on the U.S. Conservation Reserve Program from potential increases in second-generation biofuel production. A baseline scenario with no second-generation biofuel production is compared to a scenario where the Renewable Fuels Standard (RFS2) volumes are met by 2022. We allow for the possibility of converting expiring CRP lands to alternative uses such as conventional crops, dedicated second-generation biofuel crops, or harvesting existing CRP grasses for biomass. Results indicate that RFS2 volumes (RFS2-v) can be met primarily with crop residues (78% of feedstock demand) and woody residues (19% of feedstock demand) compared with dedicated biomass (3% of feedstock demand), with only minimal conversion of cropland (0.27 million hectares, <1% of total cropland), pastureland (0.28 million hectares of pastureland, <1% of total pastureland), and CRP lands (0.29 million hectares of CRP lands, 3% of existing CRP lands) to biomass production. Meeting RFS2 volumes would reduce CRP re-enrollment by 0.19 million hectares, or 4%, below the baseline scenario where RFS2 is not met. Yet under RFS2-v scenario, expiring CRP lands are more likely to be converted to or maintain perennial cover, with 1.78 million hectares of CRP lands converting to hay production, and 0.29 million hectares being harvested for existing grasses. A small amount of CRP is harvested for existing biomass, but no conversion of CRP to dedicated biomass crops, such as switchgrass, are projected to occur. Although less land is enrolled in CRP under RFS2-v scenario, total land in perennial cover increases by 0.15 million hectares, or 2%, under RFS2-v. Sensitivity to yield, payment and residue retention assumptions are evaluated. C1 [Hellwinckel, Chad] Univ Tennessee, Agr Policy Anal Ctr, Knoxville, TN 37996 USA. [Clark, Christopher] US EPA, Natl Ctr Environm Assessment, Washington, DC 20460 USA. [Langholtz, Matthew; Eaton, Laurence] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA. RP Hellwinckel, C (reprint author), Univ Tennessee, Agr Policy Anal Ctr, Knoxville, TN 37996 USA. EM chellwin@utk.edu RI Eaton, Laurence/E-1471-2012 OI Eaton, Laurence/0000-0003-1270-9626 FU US Environmental Protection Agency [EP-13-H-000183/0001]; US Department of Energy, Office of Science, Office of Bioenergy Technologies FX This material is based in part upon work supported by the US Environmental Protection Agency under Grant Number EP-13-H-000183/0001. This material is also based also upon work supported by the US Department of Energy, Office of Science, Office of Bioenergy Technologies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the Environmental Protection Agency or the Department of Energy. We would also like to thank USDA Farm Service Agency for providing CRP field-level boundary information. NR 46 TC 1 Z9 1 U1 6 U2 14 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 JAN PY 2016 VL 8 IS 1 BP 245 EP 256 DI 10.1111/gcbb.12281 PG 12 WC Agronomy; Biotechnology & Applied Microbiology; Energy & Fuels SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels GA DB0BB UT WOS:000368172500021 ER PT J AU Oleaga, A Shvalya, V Sefat, AS Salazar, A AF Oleaga, A. Shvalya, V. Sefat, A. S. Salazar, A. TI Transport Thermal Properties of LiTaO3 Pyroelectric Sensor from 15 K to 400 K and Its Application to the Study of Critical Behavior in EuCo2As2 SO INTERNATIONAL JOURNAL OF THERMOPHYSICS LA English DT Article DE Critical behavior; EuFe2As2; LiTaO3; Photopyroelectric calorimeter; Thermal effusivity ID PHOTOPYROELECTRIC SPECTROSCOPY; TEMPERATURE-DEPENDENCE; PARAMETERS; TRANSITION; HEAT AB ac photopyroelectric calorimeters in the standard back configuration, where LiTaO3 is one of the most popular materials to be used as a detector, are commonly used to study phase transitions in solids and liquids. In order to extract the specific heat of a studied sample, a good knowledge of the thermal effusivity of the sensor as a function of temperature is needed. This function has been obtained for the first time in the range 15 K to 400 K by independently measuring LiTaO3 thermal diffusivity and specific heat and combining both of them to give thermal effusivity. Using this photopyroelectric setup and LiTaO3 as sensor, we have carried out the study of the critical behavior of the antiferromagnetic ordering of the Eu2+ spins in EuCo2As2 (a compound with similar structure as EuFe2As2, from which superconductors have been developed) at low temperature by measuring its specific heat. The critical parameters found for EuCo2As2 (alpha = -0.017, A(+)/A(-) = 1.06) agree with the 3D-XY universality class, indicating that the spins present an in-plane arrangement for Eu2+, in agreement with magnetic measurements in the literature. C1 [Oleaga, A.; Shvalya, V.; Salazar, A.] Univ Pais Vasco UPV EHU, Escuela Tecn Super Ingn, Dept Fis Aplicada 1, Alameda 48013, Bilbao, Spain. [Shvalya, V.] Uzhgorod State Univ, Inst Solid State Phys & Chem, UA-88000 Uzhgorod, Ukraine. [Sefat, A. S.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Oleaga, A (reprint author), Univ Pais Vasco UPV EHU, Escuela Tecn Super Ingn, Dept Fis Aplicada 1, Alameda Urquijo S-N, Alameda 48013, Bilbao, Spain. EM alberto.oleaga@ehu.es RI Oleaga, Alberto/L-2873-2014; Salazar, Agustin/K-5814-2014; Sefat, Athena/R-5457-2016 OI Oleaga, Alberto/0000-0002-3618-9103; Salazar, Agustin/0000-0002-4108-332X; Sefat, Athena/0000-0002-5596-3504 FU Ministerio de Ciencia e Innovacion; FEDER [MAT2011-23811]; Gobierno Vasco [IT619-13]; UPV/EHU [UFI 11/55]; U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Science and Engineering Division FX This work was supported by Ministerio de Ciencia e Innovacion with FEDER support (MAT2011-23811), Gobierno Vasco (IT619-13), and UPV/EHU (UFI 11/55). The authors thank for technical and human support provided by "Servicio General de Apoyo a la Investigacion (SAI)", Universidad de Zaragoza. The work at ORNL was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Science and Engineering Division. NR 27 TC 0 Z9 0 U1 5 U2 18 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0195-928X EI 1572-9567 J9 INT J THERMOPHYS JI Int. J. Thermophys. PD JAN PY 2016 VL 37 IS 1 AR 4 DI 10.1007/s10765-015-2013-1 PG 8 WC Thermodynamics; Chemistry, Physical; Mechanics; Physics, Applied SC Thermodynamics; Chemistry; Mechanics; Physics GA DA8KJ UT WOS:000368053200004 ER PT J AU Smith, SA Hughes, E Coats, ER Brinkman, CK McDonald, AG Harper, JR Feris, K Newby, D AF Smith, Simon A. Hughes, Eric Coats, Erik R. Brinkman, Cynthia K. McDonald, Armando G. Harper, Jeric R. Feris, Kevin Newby, Deborah TI Toward sustainable dairy waste utilization: enhanced VFA and biogas synthesis via upcycling algal biomass cultured on waste effluent SO JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY LA English DT Article DE algae; anaerobic digestion; fermentation; polyhydroxyalkanoate (PHA); volatile solids ID MANURE NUTRIENTS; METHANE; WATER AB BACKGROUND: In 2012, 9.3 million head of dairy cows in the USA produced an estimated 20 million metric tons of manure solids, but little value was gained from this manure. There is a pressing need to enhance manure resource recovery efforts, as dairy manure has potentially significant environmental impacts. This study evaluated components of an integrated suite of biological processes designed to maximize resource recovery from dairy manure, in which algae grown on polyhydroxyalkanoate (PHA) production effluent (PHA-algae) were fermented and anaerobically digested to determine process impacts. RESULTS: A 10% PHA-algae supplement produced 11% more volatile fatty acids (VFA) during fermentation and 11% more methane during anaerobic digestion (AD) (vs. dairy manure); the PHA-algae biogas also contained a higher percentage (62.7 vs. 59.1%) of methane than manure biogas. Algal augmentation exhibited no negative effect on fermenter or AD operation. Quantitative polymerase chain reaction (PCR) showed that the ADs contained substantial populations of both acetoclastic and hydrogenotrophic methanogens, which, given the heterogeneous substrate, enhanced process stability. There were significant differences between PHA-algae batches, and large quantities of COD were released during algae freezing. CONCLUSION: PHA-algae yielded more VFA during fermentation, and a more methane-rich biogas following AD than dairy manure. A 10% PHA-algae supplement caused no process disturbance in normal manure flora. (c) 2015 Society of Chemical Industry C1 [Smith, Simon A.; Hughes, Eric; Coats, Erik R.; Brinkman, Cynthia K.] Univ Idaho, Dept Civil Engn, Moscow, ID 83844 USA. [McDonald, Armando G.] Univ Idaho, Dept Forest Rangeland & Fire Serv, Moscow, ID 83844 USA. [Harper, Jeric R.; Feris, Kevin] Boise State Univ, Dept Biol Sci, Boise, ID 83725 USA. [Newby, Deborah] Idaho Natl Lab, Idaho Falls, ID USA. RP Coats, ER (reprint author), Univ Idaho, Dept Civil Engn, Moscow, ID 83844 USA. EM ecoats@uidaho.edu RI Coats, Erik/C-2887-2008 OI Coats, Erik/0000-0003-2796-9949 FU Idaho National Lab (INL) Laboratory Directed Research & Development (LDRD) Program under DOE Idaho Operations Office, as a component of the Center for Advanced Energy Studies (CAES) research portfolio [DE-AC07-05ID14517] FX This work was supported through the Idaho National Lab (INL) Laboratory Directed Research & Development (LDRD) Program under DOE Idaho Operations Office Contract DE-AC07-05ID14517, as a component of the Center for Advanced Energy Studies (CAES) research portfolio. NR 38 TC 1 Z9 1 U1 8 U2 24 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0268-2575 EI 1097-4660 J9 J CHEM TECHNOL BIOT JI J. Chem. Technol. Biotechnol. PD JAN PY 2016 VL 91 IS 1 BP 113 EP 121 DI 10.1002/jctb.4706 PG 9 WC Biotechnology & Applied Microbiology; Chemistry, Multidisciplinary; Engineering, Environmental; Engineering, Chemical SC Biotechnology & Applied Microbiology; Chemistry; Engineering GA DA6YI UT WOS:000367951400012 ER PT J AU Borreguero, JM Lynch, VE AF Borreguero, Jose M. Lynch, Vickie E. TI Molecular Dynamics Force-Field Refinement against Quasi-Elastic Neutron Scattering Data SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID POTENTIAL FUNCTIONS; LIQUID WATER; SIMULATIONS; OPTIMIZATION; PACKAGE; SPECTROSCOPY; TEMPERATURE; TRANSITION; FORMALISM; HYDRATION AB Quasi-elastic neutron scattering (QENS) is one of the experimental techniques of choice for probing the dynamics at length and time scales that are also in the realm of full-atom molecular dynamics (MD) simulations. This overlap enables extension of current fitting methods that use time-independent equilibrium measurements to new methods fitting against dynamics data. We present an algorithm that fits simulation-derived incoherent dynamical structure factors "against QENS data probing the diffusive dynamics of the system. We showcase the difficulties inherent to this type of fitting problem, namely, the disparity between simulation and experiment environment, as well as limitations in the simulation due to incomplete sampling of phase space. We discuss a methodology to overcome these difficulties and apply it to a set of full-atom MD simulations for the purpose of refining the force-field parameter governing the activation energy of methyl rotation in the octa-methyl polyhedral oligomeric silsesquioxane molecule. Our optimal simulated activation energy agrees with the experimentally derived value up to a 5% difference, well within experimental error. We believe the method will find applicability to other types of diffusive motions and other representation of the systems such as coarse-grain models where empirical fitting is essential. Also, the refinement method can be extended to the coherent dynamic structure factor with no additional effort. C1 [Borreguero, Jose M.; Lynch, Vickie E.] Oak Ridge Natl Lab, Neutron Data Anal & Visualizat Div, Oak Ridge, TN 37831 USA. RP Borreguero, JM (reprint author), Oak Ridge Natl Lab, Neutron Data Anal & Visualizat Div, Oak Ridge, TN 37831 USA. EM borreguerojm@ornl.gov RI Lynch, Vickie/J-4647-2012; Borreguero, Jose/B-2446-2009 OI Lynch, Vickie/0000-0002-5836-7636; Borreguero, Jose/0000-0002-0866-8158 FU Center for Accelerating Materials Modeling (CAMM) - U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division Division [FWP-3ERKCSNL]; Division of Scientific User Facilities, Office of Basic Energy Sciences, U.S. Department of Energy [DE-AC05-00OR22725]; UT-Battelle, LLC FX Authors would like to thank S. E. Anderson, for initial topology and coordinates files; N. Jalarvo, M. K. Crawford, and E. Mamontov, for providing the experimental structure factors and fruitful discussions; and K. W. Herwig and T. Proffen, for careful review of the manuscript and providing valuable comments and suggestions. J.M.B. and V.E.L. are supported by the Center for Accelerating Materials Modeling (CAMM), which is funded by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division Division, under FWP-3ERKCSNL. Research at the Spoliation Neutron Source was sponsored by the Division of Scientific User Facilities, Office of Basic Energy Sciences, U.S. Department of Energy, under Contract No. DE-AC05-00OR22725 with UT-Battelle, LLC. NR 42 TC 1 Z9 1 U1 5 U2 18 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1549-9618 EI 1549-9626 J9 J CHEM THEORY COMPUT JI J. Chem. Theory Comput. PD JAN PY 2016 VL 12 IS 1 BP 9 EP 17 DI 10.1021/acs.jctc.5b00878 PG 9 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA DB2FA UT WOS:000368322500002 PM 26616475 ER PT J AU Perez, D Cubuk, ED Waterland, A Kaxiras, E Voter, AF AF Perez, Danny Cubuk, Ekin D. Waterland, Amos Kaxiras, Efthimios Voter, Arthur F. TI Long-Time Dynamics through Parallel Trajectory Splicing SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID ACCELERATED MOLECULAR-DYNAMICS; INFREQUENT EVENTS; REPLICA DYNAMICS; SIMULATION AB Simulating the atomistic evolution of materials over long time scales is a longstanding challenge, especially for complex systems where the distribution of barrier heights is very heterogeneous. Such systems are difficult to investigate using conventional long-time scale techniques, and the fact that they tend to remain trapped in small regions of configuration space for extended periods of time strongly limits the physical insights gained from short simulations. We introduce a novel simulation technique, Parallel Trajectory Splicing (Par Splice), that aims at addressing this problem through the timewise parallelization of long trajectories. The computational efficiency of Par Splice stems from a speculation strategy whereby predictions of the future evolution of the system are leveraged to increase the amount of work that can be concurrently performed at any one time, hence improving the scalability of the method. ParSplice is also able to accurately account for, and potentially reuse, a substantial fraction of the computational work invested in the simulation. We validate the method on a simple Ag surface system and demonstrate substantial increases in efficiency compared to previous methods. We then demonstrate the power of ParSplice through the study of topology changes in Ag42Cu13 core shell nanoparticles. C1 [Perez, Danny; Voter, Arthur F.] Los Alamos Natl Lab, Theoret Div T 1, Los Alamos, NM 87544 USA. [Cubuk, Ekin D.; Waterland, Amos; Kaxiras, Efthimios] Harvard Univ, Dept Phys, Cambridge, MA 02138 USA. [Cubuk, Ekin D.; Waterland, Amos; Kaxiras, Efthimios] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA. RP Perez, D (reprint author), Los Alamos Natl Lab, Theoret Div T 1, POB 1663, Los Alamos, NM 87544 USA. EM danny_perez@lanl.gov; kaxiras@physics.harvard.edu; afv@lanl.gov FU U.S. Department of Energy through the Los Alamos National Laboratory (LANL)/LDRD Program; United States Department of Energy (U.S. DOE), Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division; U.S. Army Research Laboratory through Collaborative Research Alliance (CRA) for Multiscale Multidisciplinary Modeling of Electronic Materials (MSME); National Science Foundation [CCF-1438983, ID 2012116808]; Google Faculty Research Award; US DOE [DE-AC52-06NA25396] FX Work at Los Alamos National Laboratory was supported by the U.S. Department of Energy through the Los Alamos National Laboratory (LANL)/LDRD Program and by the United States Department of Energy (U.S. DOE), Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, during initial conceptual developments. Work at Harvard University was supported in part by a grant from the U.S. Army Research Laboratory through the Collaborative Research Alliance (CRA) for Multiscale Multidisciplinary Modeling of Electronic Materials (MSME). A.W. acknowledges support by the National Science Foundation under Grant No. CCF-1438983, a Graduate Research Fellowship under Fellow ID 2012116808, and by a Google Faculty Research Award. Los Alamos National Laboratory is operated by Los Alamos National Security, LLC, for the National Nuclear Security administration of the US DOE under contract DE-AC52-06NA25396. This research used resources provided by the Los Alamos National Laboratory Institutional Computing Program. NR 27 TC 2 Z9 2 U1 2 U2 10 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1549-9618 EI 1549-9626 J9 J CHEM THEORY COMPUT JI J. Chem. Theory Comput. PD JAN PY 2016 VL 12 IS 1 BP 18 EP 28 DI 10.1021/acs.jctc.5b00916 PG 11 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA DB2FA UT WOS:000368322500003 PM 26605853 ER PT J AU Panetier, JA Letko, CS Tilley, TD Head-Gordon, M AF Panetier, Julien A. Letko, Christopher S. Tilley, T. Don Head-Gordon, Martin TI Computational Characterization of Redox Non-Innocence in Cobalt-Bis(Diaryldithiolene)-Catalyzed Proton Reduction SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID ELECTROCATALYTIC HYDROGEN EVOLUTION; COBALT-DITHIOLENE COMPLEXES; CATALYTIC WATER OXIDATION; DIIMINE-DIOXIME COMPLEXES; COUPLED ELECTRON-TRANSFER; DENSITY-FUNCTIONAL THEORY; ARTIFICIAL PHOTOSYNTHESIS; H-2 PRODUCTION; MOLECULAR ELECTROCATALYSTS; AQUEOUS-SOLUTIONS AB Localized orbital bonding analysis (LOBA) was employed to probe the oxidation state in cobalt-bis(diaryldithiolene)-catalyzed proton reduction in nonaqueous media. LOBA calculations provide both the oxidation state and chemically intuitive views of bonding in cobalt-bis(diaryldithiolene) species and therefore allow characterization of the role of the redox non-innocent dithiolene ligand. LOBA results show that the reduction of the monoanion species [1Br](-) is metal-centered and gives a cobalt(II) ion species, [1Br](2-), coordinated to two dianionic ene-1,2-dithiolates. This electronic configuration is in agreement with the solution magnetic moment observed for the analogous salt [1F](2-) (mu(eff) = 2.39 mu(B)). Protonation of [1Br](2-) yields the cobalt(III)-hydride [1Br(CoH)](-) species in which the Co-H bond is computed to be highly covalent (Lowdin populations close to 0.50 on cobalt and hydrogen atoms). Further reduction of [1Br(CoH)](-) forms a more basic cobalt(II)-H intermediate [1Br(CoH)](2-) (S = 0) from which protonation at sulfur gives a S-H bond syn to the Co-H bond. Formation of a cobalt-dihydrogen [1Br(CoH2)](-) intermediate is calculated to occur via a homocoupling (H-center dot + H-center dot -> H-2) step with a free energy of activation of 5.9 kcal/mol in solution (via C-PCM approach). C1 [Panetier, Julien A.; Letko, Christopher S.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA. [Tilley, T. Don; Head-Gordon, Martin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Tilley, TD (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. EM tdtilley@berkeley.edu; mhg@cchem.berkeley.edu OI Panetier, Julien/0000-0003-4905-8396 FU Office of Science of the U.S. Department of Energy [DE-SC0004993] FX This material is based upon work performed by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award Number DE-SC0004993. NR 104 TC 4 Z9 4 U1 7 U2 35 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1549-9618 EI 1549-9626 J9 J CHEM THEORY COMPUT JI J. Chem. Theory Comput. PD JAN PY 2016 VL 12 IS 1 BP 223 EP 230 DI 10.1021/acs.jctc.5b00968 PG 8 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA DB2FA UT WOS:000368322500021 PM 26598074 ER PT J AU Haxton, TK Zuckermann, RN Whitelam, S AF Haxton, Thomas K. Zuckermann, Ronald N. Whitelam, Stephen TI Implicit-Solvent Coarse-Grained Simulation with a Fluctuating Interface Reveals a Molecular Mechanism for Peptoid Mono layer Buckling SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID LATTICE-GAS MODEL; LENGTH SCALES; NANOPARTICLES; NANOSHEETS; POLYMERS; COLLAPSE AB Peptoid polymers form extended two-dimensional nanostructures via an interface-mediated assembly process: the amphiphilic peptoids first adsorb to an air water interface as a monolayer, then buckle and collapse into free-floating bilayer nanosheets when the interface is compressed. Here, we investigate the molecular mechanism of monolayer buckling by developing a method for incorporating interface fluctuations into an implicit-solvent coarse-grained model. Representing the interface with a triangular mesh controlled by surface tension and surfactant adsorption, we predict the direction of buckling for peptoids with a segregated arrangement of charged side chains and predict that peptoids with with an alternating charge pattern should buckle less easily than peptoids with a segregated charge pattern. C1 [Haxton, Thomas K.; Zuckermann, Ronald N.; Whitelam, Stephen] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. RP Haxton, TK (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. EM tomhaxton@gmail.com; swhitelam@lbl.gov FU Defense Threat Reduction Agency [IACRO-B1144571]; Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231] FX We thank David Chandler, Ranjan Mannige, Ellen Robertson, and Suri Vaikuntanathan for useful discussions. This project was funded by the Defense Threat Reduction Agency under Contract No. IACRO-B1144571. Work at the Molecular Foundry and the National Energy Research Scientific Computing Center 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 30 TC 0 Z9 0 U1 5 U2 13 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1549-9618 EI 1549-9626 J9 J CHEM THEORY COMPUT JI J. Chem. Theory Comput. PD JAN PY 2016 VL 12 IS 1 BP 345 EP 352 DI 10.1021/acs.jctc.5b00910 PG 8 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA DB2FA UT WOS:000368322500032 PM 26647143 ER PT J AU Lee, J Cheng, X Swails, JM Yeom, MS Eastman, PK Lemkul, JA Wei, S Buckner, J Jeong, JC Qi, YF Jo, S Pande, VS Case, DA Brooks, CL MacKerell, AD Klauda, JB Im, W AF Lee, Jumin Cheng, Xi Swails, Jason M. Yeom, Min Sun Eastman, Peter K. Lemkul, Justin A. Wei, Shuai Buckner, Joshua Jeong, Jong Cheol Qi, Yifei Jo, Sunhwan Pande, Vijay S. Case, David A. Brooks, Charles L., III MacKerell, Alexander D., Jr. Klauda, Jeffery B. Im, Wonpil TI CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID MOLECULAR-DYNAMICS SIMULATIONS; LIPID-BILAYERS; MEMBRANE SIMULATIONS; USER-INTERFACE; BUILDER; PHASE; CHAIN; VALIDATION; PROTEIN; UPDATE AB Proper treatment of nonbonded interactions is essential for the accuracy of molecular dynamics (MD) simulations, especially in studies of lipid bilayers. The use of the CHARMM36 force field (C36 FF) in different MD simulation programs can result in disagreements with published simulations performed with CHARMM due to differences in the protocols used to treat the long-range and 14 nonbonded interactions. In this study, we systematically test the use of the C36 lipid FF in NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM. A wide range of Lennard-Jones (LJ) cutoff schemes and integrator algorithms were tested to find the optimal simulation protocol to best match bilayer properties of six lipids with varying acyl chainsaturation and head groups. MD simulations of a 1,2-dipalmitoyl-sn-phosphatidylcholine (DPPC) bilayer were used to obtain the optimal protocol for each program. MD simulations with all programs were found to reasonably match the DPPC bilayer properties (surface area per lipid, chain order parameters, and area compressibility modulus) obtained using the standard protocol used in CHARMM as well as from experiments. The optimal simulation protocol was then applied to the other five lipid simulations and resulted in excellent agreement between results from most simulation programs as well as with experimental data. AMBER compared least favorably with the expected membrane properties, which appears to be due to its use of the hard-truncation in the LJ potential versus a force-based switching function used to smooth the LJ potential as it approaches the cutoff distance. The optimal simulation protocol for each program has been implemented in CHARMM-GUI. This protocol is expected to be applicable to the remainder of the additive C36 FF including the proteins, nucleic acids, carbohydrates, and small molecules. C1 [Lee, Jumin; Cheng, Xi; Qi, Yifei; Im, Wonpil] Univ Kansas, Dept Mol Biosci, Lawrence, KS 66047 USA. [Lee, Jumin; Cheng, Xi; Qi, Yifei; Im, Wonpil] Univ Kansas, Ctr Computat Biol, Lawrence, KS 66047 USA. [Swails, Jason M.; Case, David A.] Rutgers State Univ, Dept Chem & Chem Biol, Piscataway, NJ 08854 USA. [Yeom, Min Sun] Korean Inst Sci & Technol Informat, Daejeon 305806, South Korea. [Eastman, Peter K.; Pande, Vijay S.] Stanford Univ, Dept Bioengn, Stanford, CA 94035 USA. [Lemkul, Justin A.; MacKerell, Alexander D., Jr.] Univ Maryland, Sch Pharm, Dept Pharmaceut Sci, Baltimore, MD 21201 USA. [Wei, Shuai; Buckner, Joshua; Brooks, Charles L., III] Univ Michigan, Dept Chem, Ann Arbor, MI 48109 USA. [Wei, Shuai; Buckner, Joshua; Brooks, Charles L., III] Univ Michigan, Biophys Program, Ann Arbor, MI 48109 USA. [Jeong, Jong Cheol] Harvard Univ, Sch Med, Beth Israel Deaconess Canc Ctr, Canc Res Inst, Boston, MA 02215 USA. [Jo, Sunhwan] Argonne Natl Lab, Leadership Comp Facil, Argonne, IL 60439 USA. [Klauda, Jeffery B.] Univ Maryland, Dept Chem & Biomol Engn, College Pk, MD 20742 USA. [Klauda, Jeffery B.] Univ Maryland, Biophys Program, College Pk, MD 20742 USA. RP Im, W (reprint author), Univ Kansas, Dept Mol Biosci, Lawrence, KS 66047 USA. EM wonpil@ku.edu FU NSF [DBI-1145987, MCB-1157677, MCB-I149187, DBI-1145652]; NIH [U54GM087519, R01GM072558, GM051501, GM070855, F32GM109632, GM103695, GM037554]; XSEDE [MCB070009] FX This work was supported by NSF DBI-1145987, NSF MCB-1157677, NIH U54GM087519, XSEDE MCB070009 (to W.I.), NIH R01GM072558, GM051501, GM070855 (A.D.M.), NSF MCB-I149187, NSF DBI-1145652 (J.B.K.), NIH F32GM109632 NIH GM103695, GM037554 (C.L.B.), and the National Institute of Supercomputing and Networking/Korea Institute of Science and Technology Information with supercomputing resources including technical support [KSC-2015-C3-004] (M.S.Y.). NR 66 TC 43 Z9 43 U1 22 U2 47 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1549-9618 EI 1549-9626 J9 J CHEM THEORY COMPUT JI J. Chem. Theory Comput. PD JAN PY 2016 VL 12 IS 1 BP 405 EP 413 DI 10.1021/acs.jctc.5b00935 PG 9 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA DB2FA UT WOS:000368322500038 PM 26631602 ER PT J AU Aston, JE Apel, WA Lee, BD Thompson, DN Lacey, JA Newby, DT Reed, DW Thompson, VS AF Aston, John E. Apel, William A. Lee, Brady D. Thompson, David N. Lacey, Jeffrey A. Newby, Deborah T. Reed, David. W. Thompson, Vicki S. TI Degradation of phenolic compounds by the lignocellulose deconstructing thermoacidophilic bacterium Alicyclobacillus Acidocaldarius SO JOURNAL OF INDUSTRIAL MICROBIOLOGY & BIOTECHNOLOGY LA English DT Article DE Alicyclobacillus acidocaldarius; Thermophiles; Phenolics; Bioremoval ID MULTICOPPER OXIDASE; LACCASE; BIODEGRADATION; GROWTH; TECHNOLOGY; BIOREACTOR; ENZYMES AB Alicyclobacillus acidocaldarius, a thermoacidophilic bacterium, has a repertoire of thermo- and acid-stable enzymes that deconstruct lignocellulosic compounds. The work presented here describes the ability of A. acidocaldarius to reduce the concentration of the phenolic compounds: phenol, ferulic acid, rho-coumaric acid and sinapinic acid during growth conditions. The extent and rate of the removal of these compounds were significantly increased by the presence of micro-molar copper concentrations, suggesting activity by copper oxidases that have been identified in the genome of A. acidocaldarius. Substrate removal kinetics was first order for phenol, ferulic acid, rho-coumaric acid and sinapinic acid in the presence of 50 mu M copper sulfate. In addition, laccase enzyme assays of cellular protein fractions suggested significant activity on a lignin analog between the temperatures of 45 and 90 A degrees C. This work shows the potential for A. acidocaldarius to degrade phenolic compounds, demonstrating potential relevance to biofuel production and other industrial processes. C1 [Aston, John E.; Apel, William A.; Thompson, David N.; Lacey, Jeffrey A.; Newby, Deborah T.; Reed, David. W.; Thompson, Vicki S.] Idaho Natl Lab, Biol & Chem Proc Dept, Idaho Falls, ID 83402 USA. [Lee, Brady D.] Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99352 USA. RP Aston, JE (reprint author), Idaho Natl Lab, Biol & Chem Proc Dept, Idaho Falls, ID 83402 USA. EM john.aston@inl.gov RI Thompson, Vicki/B-9086-2017; Reed, David/C-3337-2017 OI Thompson, Vicki/0000-0003-4975-392X; Reed, David/0000-0003-4877-776X FU Idaho National Laboratory Directed Research and Development program under Department of Energy Idaho Operations Office [DE-AC07-05ID14517] FX This work was supported by the Idaho National Laboratory Directed Research and Development program under Department of Energy Idaho Operations Office Contract DE-AC07-05ID14517. NR 42 TC 0 Z9 0 U1 2 U2 16 PU SPRINGER HEIDELBERG PI HEIDELBERG PA TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY SN 1367-5435 EI 1476-5535 J9 J IND MICROBIOL BIOT JI J. Ind. Microbiol. Biotechnol. PD JAN PY 2016 VL 43 IS 1 BP 13 EP 23 DI 10.1007/s10295-015-1700-z PG 11 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA DA5PU UT WOS:000367855800003 PM 26542284 ER PT J AU Singh, N Ramirez-Carvajal, L de los Santos, T Golding, MC Long, CR AF Singh, Neetu Ramirez-Carvajal, Lisbeth de los Santos, Teresa Golding, Michael C. Long, Charles R. TI Inhibition of EHMT2 Induces a Robust Antiviral Response Against Foot-and-Mouth Disease and Vesicular Stomatitis Virus Infections in Bovine Cells SO JOURNAL OF INTERFERON AND CYTOKINE RESEARCH LA English DT Article ID G9A HISTONE METHYLTRANSFERASE; ALPHA-INTERFERON; PROTEIN-KINASE; METHYLATION; EXPRESSION; H3; REPLICATION; CONTRIBUTES; REPRESSION; PROMOTER AB The genetic regulatory network controlling the innate immune system is well understood in many species. However, the role of the epigenetic mechanisms underlying the expression of immunoregulatory genes is less clear, especially in livestock species. Histone H3 lysine 9 dimethylation (H3K9me2) is an epigenetic modification associated with transcriptional silencing within the euchromatin regions. Euchromatic histone-lysine N-methyltransferase 2 (EHMT2; also known as G9a) is a crucial enzyme responsible for regulating the dynamics of this epigenetic modification. It has been shown that histone modifications play a role in regulating type I interferon (IFN) response. In the present study, we investigated the role of EHMT2 in the epigenetic regulation of bovine antiviral innate immunity and explored its therapeutic potential against viral infections. We evaluated the effects of pharmacological and RNAi-mediated inhibition of EHMT2 on the transcription of IFN- and other IFN-inducible antiviral genes, as well as its effect on foot-and-mouth disease virus (FMDV) and vesicular stomatitis virus (VSV) replication in bovine cells. We show that treatment of primary bovine cells with the synthetic EHMT2 inhibitor (UNC0638) either before or shortly after virus infection resulted in a significant increase in transcript levels of bovine IFN- (boIFN-; 300-fold) and other IFN-inducible genes, including IFN-stimulated gene 15 (ISG-15), myxovirus resistance 1 (Mx-1), Mx-2, RIG-I, 2,5-oligoadenylate synthetase 1 (OAS-1), and protein kinase R (PKR). Expression of these factors correlated with a significant decrease in VSV and FMDV viral titers. Our data confirm the involvement of EHMT2 in the epigenetic regulation of boIFN- and demonstrate the activation of a general antiviral state after EHMT2 inhibition. C1 [Singh, Neetu; Ramirez-Carvajal, Lisbeth; Golding, Michael C.; Long, Charles R.] Texas A&M Univ, Dept Vet Physiol & Pharmacol, Coll Vet Med & Biomed Sci, College Stn, TX 77843 USA. [Ramirez-Carvajal, Lisbeth] Plum Isl Anim Dis Ctr, Oak Ridge Inst Sci & Educ, Res Participat Program, Oak Ridge, TN USA. [de los Santos, Teresa] ARS, Plum Isl Anim Dis Ctr, USDA, Greenport, NY USA. RP Singh, N (reprint author), Texas A&M Univ, Dept Vet Physiol & Pharmacol, Coll Vet Med & Biomed Sci, 332 VMA, College Stn, TX 77843 USA. EM nsingh@cvm.tamu.edu; clong@cvm.tamu.edu OI GOLDING, MICHAEL/0000-0003-1631-2175 FU Texas A&M College of Veterinary Medicine and Biomedical Sciences Postdoc Trainee Research Grant, Texas Agrilife Exceptional Research Pilot Programs; [NIH-OD 8R240D011188-02] FX This research was supported by the Texas A&M College of Veterinary Medicine and Biomedical Sciences Postdoc Trainee Research Grant, Texas Agrilife Exceptional Research Pilot Programs. N.S. was partially funded through NIH-OD 8R240D011188-02. We thank Luis L. Rodriguez for his supervision and assistance in conducting experiments at Plum Island Animal Disease Center. We would also like to thank Kylee Veazey, Mike Peoples, and Daria Muller for technical assistance. NR 40 TC 0 Z9 0 U1 2 U2 7 PU MARY ANN LIEBERT, INC PI NEW ROCHELLE PA 140 HUGUENOT STREET, 3RD FL, NEW ROCHELLE, NY 10801 USA SN 1079-9907 EI 1557-7465 J9 J INTERF CYTOK RES JI J. Interferon Cytokine Res. PD JAN 1 PY 2016 VL 36 IS 1 BP 37 EP 47 DI 10.1089/jir.2015.0006 PG 11 WC Biochemistry & Molecular Biology; Cell Biology; Immunology SC Biochemistry & Molecular Biology; Cell Biology; Immunology GA DA7WD UT WOS:000368014900005 PM 26418342 ER PT J AU Rettie, AJE Chemelewski, WD Wygant, BR Lindemuth, J Lin, JF Eisenberg, D Brauer, CS Johnson, TJ Beiswenger, TN Ash, RD Li, X Zhou, JS Mullins, CB AF Rettie, Alexander J. E. Chemelewski, William D. Wygant, Bryan R. Lindemuth, Jeffrey Lin, Jung-Fu Eisenberg, David Brauer, Carolyn S. Johnson, Timothy J. Beiswenger, Toya N. Ash, Richard D. Li, Xiang Zhou, Jianshi Mullins, C. Buddie TI Synthesis, electronic transport and optical properties of Si:alpha-Fe2O3 single crystals SO JOURNAL OF MATERIALS CHEMISTRY C LA English DT Article ID SMALL POLARONS; ELECTRICAL-PROPERTIES; THIN-FILMS; MAGNETIC SEMICONDUCTORS; ALPHA-FE2O3 PHOTOANODES; METAL-OXIDE; HEMATITE; ABSORPTION; FE2O3; SUBSTITUTION AB We report the synthesis of silicon-doped hematite (Si:alpha-Fe2O3) single crystals via chemical vapor transport, with Si incorporation on the order of 1019 cm(-3). The conductivity, Seebeck and Hall effect were measured in the basal plane between 200 and 400 K. Distinct differences in electron transport were observed above and below the magnetic transition temperature of hematite at similar to 265 K (the Morin transition, T-M). Above 265 K, transport was found to agree with the adiabatic small-polaron model, the conductivity was characterized by an activation energy of similar to 100 meV and the Hall effect was dominated by the weak ferromagnetism of the material. A room temperature electron drift mobility of similar to 10(-2) cm(2) V-1 s(-1) was estimated. Below TM, the activation energy increased to similar to 160 meV and a conventional Hall coefficient could be determined. In this regime, the Hall coefficient was negative and the corresponding Hall mobility was temperature-independent with a value of similar to 10(-1) cm(2) V-1 s(-1). Seebeck coefficient measurements indicated that the silicon donors were fully ionized in the temperature range studied. Finally, we observed a broad infrared absorption upon doping and tentatively assign the feature at similar to 0.8 eV to photon-assisted small-polaron hops. These results are discussed in the context of existing hematite transport studies. C1 [Rettie, Alexander J. E.; Mullins, C. Buddie] Univ Texas Austin, McKetta Dept Chem Engn, Austin, TX 78712 USA. [Chemelewski, William D.; Li, Xiang; Zhou, Jianshi; Mullins, C. Buddie] Univ Texas Austin, Texas Mat Inst, Austin, TX 78712 USA. [Wygant, Bryan R.; Mullins, C. Buddie] Univ Texas Austin, Dept Chem, Austin, TX 78712 USA. [Lindemuth, Jeffrey] Lake Shore Cryotron, Westerville, OH 43082 USA. [Lin, Jung-Fu] Univ Texas Austin, Dept Geol Sci, Austin, TX 78712 USA. [Lin, Jung-Fu] Ctr High Pressure Sci & Technol Adv Res HPSTAR, Shanghai 201900, Peoples R China. [Eisenberg, David] Univ Amsterdam, Vant Hoff Inst Mol Sci, NL-1098 XH Amsterdam, Netherlands. [Brauer, Carolyn S.; Johnson, Timothy J.; Beiswenger, Toya N.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Ash, Richard D.] Univ Maryland, Dept Geol, College Pk, MD 20742 USA. RP Mullins, CB (reprint author), Univ Texas Austin, McKetta Dept Chem Engn, Austin, TX 78712 USA. EM mullins@che.utexas.edu RI Lin, Jung-Fu/B-4917-2011 FU U.S. Department of Energy (DOE) [DE-FG02-09ER16119]; Welch Foundation [F-1436]; Hemphill-Gilmore Endowed fellowship; NSFMIRT [DMR 1122603]; U.S. Department of Energy, National Nuclear Security Administration, Office of Defense Nuclear Nonproliferation RD [NA-22]; U.S. DOE [DE-AC05-76RLO1830] FX The authors gratefully acknowledge the U.S. Department of Energy (DOE) Grant DE-FG02-09ER16119 and Welch Foundation Grant F-1436. We thank A. J. Bard and J. Y. Kim for the use of the three-zone furnace used in this work and D. Emin for useful discussions. A. J. E. R. acknowledges the Hemphill-Gilmore Endowed fellowship for financial support. J.-S. Z. was supported by NSFMIRT DMR 1122603. Finally, we acknowledge B. A. Korgel for help with diffuse reflectance vis-NIR spectroscopy measurements. Work at PNNL was supported in part by the U.S. Department of Energy, National Nuclear Security Administration, Office of Defense Nuclear Nonproliferation R&D (NA-22). PNNL is operated by Battelle for the U.S. DOE under Contract DE-AC05-76RLO1830. NR 64 TC 1 Z9 1 U1 7 U2 27 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7526 EI 2050-7534 J9 J MATER CHEM C JI J. Mater. Chem. C PY 2016 VL 4 IS 3 BP 559 EP 567 DI 10.1039/c5tc03368c PG 9 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA DA7LN UT WOS:000367985700018 ER PT J AU Biner, SB Rao, WF Zhang, YF AF Biner, S. B. Rao, Weifeng Zhang, Yongfeng TI The stability of precepitates and the role of lattice defects in Fe-1at% Cu-1at%Ni-1at%Mn alloy: A phase-field model study SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID PRESSURE-VESSEL STEELS; KINETIC MONTE-CARLO; FE-CU ALLOY; ATOM-PROBE; ION MICROSCOPY; ALPHA-FE; PRECIPITATION; COPPER; EMBRITTLEMENT; IRRADIATION AB In the first part of this study, the stability of Cu precipitates, up to 2 nm in diameter, in Fe-1at%Cu-1at%Ni-1at%Mn system was evaluated within the framework of phase-field modeling by utilizing a thermodynamic database. The implanted precipitates either in isolated or in clustered arrangements, were unstable and dissolved into the matrix. The dissolution rate decreases with increasing precipitate size; however, it is strongly influenced by the spatial arrangements of the implants and the overall alloy content. In the second part, the precipitation/segregation behavior at a circular dislocation, and square prismatic loops was parametrically studied. While precipitates formed at the dislocation loop, a significant segregation of Cu was observed at prismatic loops with either vacancy or interstitial character. Although, the both types of prismatic loops provide the spatial evolution of the stress-fields with the same absolute magnitude, the vacancy loops appears to be stronger sinks and their sink strength increases with decreasing loop size. The results clearly show the necessity of inclusion of the underlying lattice defects in the microstructure modeling of materials under the irradiation environments. Published by Elsevier B.V. C1 [Biner, S. B.; Rao, Weifeng; Zhang, Yongfeng] Idaho Natl Lab, Fuels Modeling & Simulat Dept, Idaho Falls, ID 83415 USA. RP Biner, SB (reprint author), Idaho Natl Lab, Fuels Modeling & Simulat Dept, Idaho Falls, ID 83415 USA. EM Bulent.Biner@inl.gov FU LDRD at Idaho National Laboratory [INL-LDRD-13-013] FX The authors acknowledge the funding provided for this work through a LDRD at Idaho National Laboratory (INL-LDRD-13-013). NR 38 TC 0 Z9 0 U1 7 U2 15 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2016 VL 468 BP 9 EP 16 DI 10.1016/j.jnucmat.2015.10.062 PG 8 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA DA4HT UT WOS:000367761700002 ER PT J AU Skinner, CH Capece, AM Roszell, JP Koel, BE AF Skinner, C. H. Capece, A. M. Roszell, J. P. Koel, B. E. TI Spreading of lithium on a stainless steel surface at room temperature SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article DE Lithium; Stainless steel; Surface analysis; P0500 plasma-materials interaction; L0300 lithium; S1300 surface effects; R0900 redeposition ID LIQUID LITHIUM; TOKAMAK; FILMS; DYNAMICS; SYSTEM; OXIDE; METAL; IRON AB Lithium conditioned plasma facing surfaces have lowered recycling and enhanced plasma performance on many fusion devices and liquid lithium plasma facing components are under consideration for future machines. A key factor in the performance of liquid lithium components is the wetting by lithium of its container. We have observed the surface spreading of lithium from a mm-scale particle to adjacent stainless steel surfaces using a scanning Auger microprobe that has elemental discrimination. The spreading of lithium occurred at room temperature (when lithium is a solid) from one location at a speed of 0.62 mu m/day under ultrahigh vacuum conditions. Separate experiments using temperature programmed desorption (TPD) investigated bonding energetics between monolayer-scale films of lithium and stainless steel. While multilayer lithium desorption from stainless steel begins to occur just above 500 K (E-des = 1.54 eV), sub-monolayer Li desorption occurred in a TPD peak at 942 K (E-des = 2.52 eV) indicating more energetically favorable lithium-stainless steel bonding (in the absence of an oxidation layer) than lithium lithium bonding. (C) 2015 Elsevier B.V. All rights reserved. C1 [Skinner, C. H.; Capece, A. M.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Roszell, J. P.; Koel, B. E.] Princeton Univ, Dept Chem & Biol Engn, Princeton, NJ 08540 USA. RP Skinner, CH (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM cskinner@pppl.gov FU U.S. DOE [DE AC02-09CH11466, DE-SC0008598] FX The authors thank D. Labrie, G. Smalley and A. Plasencia for technical assistance. Support was provided by the U.S. DOE Contract Nos. DE AC02-09CH11466. BEK acknowledges support by the U.S. DOE under Award Number DE-SC0008598. NR 32 TC 1 Z9 1 U1 4 U2 18 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2016 VL 468 BP 26 EP 30 DI 10.1016/j.jnucmat.2015.10.059 PG 5 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA DA4HT UT WOS:000367761700004 ER PT J AU Hart, CA Skinner, CH Capece, AM Koel, BE AF Hart, C. A. Skinner, C. H. Capece, A. M. Koel, B. E. TI Sorption of atmospheric gases by bulk lithium metal SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID OXIDATION; SURFACES AB Lithium conditioning of plasma facing components has enhanced the performance of several fusion devices. Elemental lithium will react with air during maintenance activities and with residual gases (H2O, CO, CO2) in the vacuum vessel during operations. We have used a mass balance (microgram sensitivity) to measure the mass gain of lithium samples during exposure of a similar to 1 cm(2) surface to ambient and dry synthetic air. For ambient air, we found an initial mass gain of several mg/h declining to less than 1 mg/h after an hour and decreasing by an order of magnitude after 24 h. A 9 mg sample achieved a final mass gain corresponding to complete conversion to Li2CO3 after 5 days. Exposure to dry air resulted in a 30 times lower initial rate of mass gain. The results have implications for the chemical state of lithium plasma facing surfaces and for safe handling of lithium coated components. (C) 2015 Elsevier B.V. All rights reserved. C1 [Hart, C. A.] Univ Maryland, Dept Phys, College Pk, MD 20742 USA. [Skinner, C. H.; Capece, A. M.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Koel, B. E.] Princeton Univ, Dept Chem & Biol Engn, Princeton, NJ 08544 USA. RP Skinner, CH (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM cskinner@pppl.gov OI Koel, Bruce/0000-0002-0032-4991 FU US DOE [DE AC02-09CH11466]; US DOE Summer Undergraduate Laboratory Internship program; Department of Energy [DE-SCOOO859B] FX The authors would like to thank M. Jaworski, R. Kaita, R. Majeski, S. Rossi, J. Roszell, and B. Slavin for their assistance in this research. The technical support of T. Holoman, D. Labrie, T. Provost, and G. Smalley was invaluable. We thank the Department of Science Education at PPPL, especially D. Ortiz. Support was provided by the US DOE Contract No. DE AC02-09CH11466 and the US DOE Summer Undergraduate Laboratory Internship program. BEK acknowledges support by the Department of Energy under Award Number DE-SCOOO859B. NR 12 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 JAN PY 2016 VL 468 BP 71 EP 77 DI 10.1016/j.jnucmat.2015.11.006 PG 7 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA DA4HT UT WOS:000367761700009 ER PT J AU Riley, BJ Lepry, WC Crum, JV AF Riley, Brian J. Lepry, William C. Crum, Jarrod V. TI Solution-derived sodalite made with Si- and Ge-ethoxide precursors for immobilizing electrorefiner salt SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article DE Sodalite; Electrochemical waste forms; Eutectic salt; Ethoxide; Alkoxide ID CRYSTAL-STRUCTURE; ALUMINOSILICATE SODALITES; GERMANIUM DIOXIDE; SIMPLE SILICATES; HIGH-PRESSURE; WASTE FORMS; X-RAY; GLASS; TRANSITION; IONS AB Chlorosodalite has the general form of Na-8(AlSiO4)(6)Cl-2 and this paper describes experiments conducted to synthesize sodalite with a solution-based approach to immobilize a simulated spent electrorefiner salt solution containing a mixture of alkali, alkaline earth, and lanthanide chlorides. The reactants used were the salt solution, NaAlO2, and either Si(OC2H5)(4) or Ge(OC2H5)(4). Additionally, seven different glass sintering aids (at loadings of 5 mass%) were evaluated as sintering aids for consolidating the as-made powders using a cold-press-and-sinter technique. This process of using alkoxide additives for the Group IV component can be used to produce large quantities of sodalite at near-room temperature as compared to a method where colloidal silica was used as the silica source. However, the small particle sizes inhibited densification during heat treatments. (C) 2015 Elsevier B.V. All rights reserved. C1 [Riley, Brian J.; Lepry, William C.; Crum, Jarrod V.] Pacific NW Natl Lab, Richland, WA 99352 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 FU Department of Energy Office of Nuclear Energy under the Fuel Cycle Research and Development Program; Idaho National Laboratory through the Korean Atomic Energy Research Institute; [DE-AC05-76RL01830] FX Pacific Northwest National Laboratory is operated by the U.S. Department of Energy under Contract Number DE-AC05-76RL01830. The authors thank Jared Kroll for his help with measuring density on the NaAlP glass, Nathan Canfield for helpful comments, and Josef Matyas for helpful discussions. This work was conducted with funding support from the Department of Energy Office of Nuclear Energy under the Fuel Cycle Research and Development Program with partial support from a subcontract from Idaho National Laboratory through the Korean Atomic Energy Research Institute. NR 44 TC 0 Z9 0 U1 3 U2 9 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2016 VL 468 BP 140 EP 146 DI 10.1016/j.jnucmat.2015.11.011 PG 7 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA DA4HT UT WOS:000367761700016 ER PT J AU Tallman, DJ He, LF Garcia-Diaz, BL Hoffman, EN Kohse, G Sindelar, RL Barsoum, MW AF Tallman, Darin J. He, Lingfeng Garcia-Diaz, Brenda L. Hoffman, Elizabeth N. Kohse, Gordon Sindelar, Robert L. Barsoum, Michel W. TI Effect of neutron irradiation on defect evolution in Ti3SiC2 and Ti2AlC SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article DE Ti3SiC2; Ti2AlC; MAX phases; Neutron irradiation; Dislocation loops ID ELECTRICAL-RESISTIVITY; TEMPERATURE-RANGE; MICROSTRUCTURAL EVOLUTION; MECHANICAL-PROPERTIES; TITANIUM CARBIDE; ION IRRADIATION; MAX PHASES; HEAVY-IONS; TI3ALC2; DAMAGE AB Herein we report on the characterization of defects formed in polycrystalline Ti3SiC2 and Ti2AlC samples exposed to neutron irradiation up to 0.1 displacements per atom (dpa) at 350 +/- 40 degrees C or 695 +/- 25 degrees C, and up to 0.4 dpa at 350 +/- 40 degrees C. Black spots are observed in both Ti3SiC2 and Ti2AlC after irradiation to both 0.1 and 0.4 dpa at 350 degrees C. After irradiation to 0.1 dpa at 695 degrees C, small basal dislocation loops, with a Burgers vector of b = 1/2 [0001] are observed in both materials. At 9 +/- 3 and 10 +/- 5 nm, the loop diameters in the Ti3SiC2 and Ti2AlC samples, respectively, were comparable. At 1 x 10(23) loops/m(3), the dislocation loop density in Ti2AlC was approximate to 1.5 orders of magnitude greater than in Ti3SiC2, at 3 x 10(21) loops/m(3). After irradiation at 350 degrees C, extensive microcracking was observed in Ti2AlC, but not in Ti3SiC2. The room temperature electrical resistivities increased as a function of neutron dose for all samples tested, and appear to saturate in the case of Ti3SiC2. The MAX phases are unequivocally more neutron radiation tolerant than the impurity phases TiC and Al2O3. Based on these results, Ti3SiC2 appears to be a more promising MAX phase candidate for high temperature nuclear applications than Ti2AlC. (C) 2015 Elsevier B.V. All rights reserved. C1 [Tallman, Darin J.; Barsoum, Michel W.] Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. [He, Lingfeng] Idaho Natl Lab, Idaho Falls, ID 83415 USA. [Garcia-Diaz, Brenda L.; Hoffman, Elizabeth N.; Sindelar, Robert L.] Savannah River Natl Lab, Aiken, SC 29808 USA. [Kohse, Gordon] MIT, Nucl Reactor Lab, Cambridge, MA 02139 USA. RP Tallman, DJ (reprint author), Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. EM tallman@drexel.edu; barsoumw@drexel.edu OI He, Lingfeng/0000-0003-2763-1462 FU U.S. Department of Energy Office of Nuclear Energy University Program; Office of Nuclear Energy under DOE Idaho Operations Office as part of an ATR National Scientific User Facility [DE-AC07-051D14517] FX This research is supported by the U.S. Department of Energy Office of Nuclear Energy University Program and the Office of Nuclear Energy under DOE Idaho Operations Office Contract DE-AC07-051D14517, as part of an ATR National Scientific User Facility experiment. The authors would like to thank Joanna Taylor, Jatuporn Burns, Kristi Moser-McIntire, Yaqiao Wu, and Bryan Forsmann for their invaluable assistance at the Center for Advanced Energy Studies. We also thank Collin Knight, Karen Wright, and Brandon Miller for their assistance with handling and preparation of the irradiated samples at the Materials and Fuels Complex at Idaho National Laboratory. NR 63 TC 8 Z9 8 U1 9 U2 38 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2016 VL 468 BP 194 EP 206 DI 10.1016/j.jnucmat.2015.10.030 PG 13 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA DA4HT UT WOS:000367761700022 ER PT J AU Barashev, AV Golubov, SI Stoller, RE AF Barashev, A. V. Golubov, S. I. Stoller, R. E. TI Theoretical investigation of microstructure evolution and deformation of zirconium under neutron irradiation (vol 461, pg 85, 2015) SO JOURNAL OF NUCLEAR MATERIALS LA English DT Correction C1 [Barashev, A. V.; Golubov, S. I.; Stoller, R. E.] ORNL, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Barashev, A. V.] Univ Tennessee, Dept Mat Sci & Engn, Ctr Mat Proc, Knoxville, TN 37996 USA. RP Barashev, AV (reprint author), ORNL, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM barashevav@ornl.gov NR 1 TC 0 Z9 0 U1 3 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 JAN PY 2016 VL 468 BP 207 EP 207 DI 10.1016/j.jnucmat.2015.10.039 PG 1 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA DA4HT UT WOS:000367761700023 ER PT J AU Gussev, MN McClintock, DA Garner, FA AF Gussev, M. N. McClintock, D. A. Garner, F. A. TI Analysis of structure and deformation behavior of AISI 316L tensile specimens from the second operational target module at the Spallation Neutron Source SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article DE Spallation Neutron Source; 316L stainless steel; Neutron irradiation; Proton irradiation; Tensile behavior; deformation wave phenomenon; Transformation induced plasticity (TRIP); Phase transformation ID AUSTENITIC STAINLESS-STEELS; CARBURIZED SURFACE-LAYER; HIGH-ENERGY PROTONS; MECHANICAL-PROPERTIES; MARTENSITIC TRANSFORMATIONS; CONTAINER MATERIALS; SINGLE-CRYSTALS; TRIP STEELS; PURE METALS; IRRADIATION AB In an earlier publication, tensile testing was performed on specimens removed from the first two operational targets of the Spallation Neutron Source (SNS). There were several anomalous features in the results. First, some specimens had very large elongations (up to 57%) while others had significantly smaller values (10-30%). Second, there was a larger than the usual amount of data scatter in the elongation results. Third, the stress strain diagrams of nominally similar specimens spanned a wide range of behavior ranging from expected irradiation-induced hardening to varying levels. of force drop after yield point and indirect signs of "traveling deformation wave" behavior associated with strain-induced martensite formation. To investigate the cause(s) of such variable tensile behavior, several specimens from Target 2, spanning the range of observed tensile behavior, were chosen for detailed microstructural examination using electron backscatter diffraction (EBSD) analysis. It was shown that the steel employed in the construction of the target contained an unexpected bimodal grain size distribution, containing very large out-of-specification grains surrounded by "necklaces" of grains of within-specification sizes. The large grains were frequently comparable to the width of the gauge section of the tensile specimen. The propensity to form martensite during deformation was shown to be accelerated by radiation but also to be very sensitive to the relative orientation of the grains with respect to the tensile axis. Specimens having large grains in the gauge that were most favorably oriented for production of martensite strongly exhibited the traveling deformation wave phenomenon, while those specimens with less favorably oriented grains had lesser or no degree of the wave effect, thereby accounting for the observed data scatter. (C) 2015 Elsevier B.V. All rights reserved. C1 [Gussev, M. N.; McClintock, D. A.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Garner, F. A.] Radiat Effects Consulting, Richland, WA USA. RP McClintock, DA (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM mcclintockda@ornl.gov OI McClintock, David/0000-0002-9292-8951 FU ORNL's Center for Nanophase Materials Sciences (CNMS) - Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy FX This research was supported by ORNL's Center for Nanophase Materials Sciences (CNMS), which is sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. The authors would like to thank Dr. J.T. Busby and Dr. C.M. Parish (ORNL) for the thoughtful discussions of the experimental results, and P.S. Tedder and A.M. Williams (ORNL) for the help with irradiated specimen handling. NR 54 TC 1 Z9 1 U1 1 U2 11 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2016 VL 468 BP 210 EP 220 DI 10.1016/j.jnucmat.2015.07.013 PG 11 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA DA4HT UT WOS:000367761700025 ER PT J AU Maloy, SA Saleh, TA Anderoglu, O Romero, TJ Odette, GR Yamamoto, T Li, S Cole, JI Fielding, R AF Maloy, S. A. Saleh, T. A. Anderoglu, O. Romero, T. J. Odette, G. R. Yamamoto, T. Li, S. Cole, J. I. Fielding, R. TI Characterization and comparative analysis of the tensile properties of five tempered martensitic steels and an oxide dispersion strengthened ferritic alloy irradiated at approximate to 295 degrees C to approximate to 6.5 dpa SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article DE Ferritic; Irradiation; Cladding; Reactor ID CLEAVAGE FRACTURE-TOUGHNESS; RESEARCH-AND-DEVELOPMENT; RECENT PROGRESS; CONSTRAINT LOSS; MECHANICAL-PROPERTIES; HELIUM; EMBRITTLEMENT; LOCALIZATION; TRANSITION; EVOLUTION AB Tensile test results at 25 and 300 degrees C on five 9-12Cr tempered martensitic steels and one 14Cr oxide dispersion strengthened alloy, that were side-by side irradiated to 6.5 dpa at 295 degrees C in the Advanced Test Reactor (ATR), are reported. The engineering stress strain curves are analyzed to provide true stress-strain constitutive sigma(epsilon) laws for all of these alloys. In the irradiated condition, the sigma(epsilon) fall into categories of: strain softening, nearly perfectly plastic and strain hardening. Increases in yield stress (Delta sigma(y)) and reductions in uniform strain ductility (e(u)) are observed, where the latter can be understood in terms of the alloy's sigma(epsilon) behavior. Increases in the average sigma(epsilon) in the range of 0-10% strain are smaller than the corresponding Delta sigma(y), and vary more from alloy to alloy. The data are also analyzed to establish relations between Delta sigma(y), and coupled changes in the ultimate stresses as well as the effects of both test temperature and the unirradiated yield stress (sigma(yu)). The latter shows that higher sigma(yu) correlates with lower Delta sigma(y). In five out of six cases the effects of irradiation are generally consistent with previous observations on these alloys. However, the particular heat of the 12Cr HT-9 tempered martensitic steel in this study has a much higher e(u) than observed for earlier heats. The reasons for this improved behavior are not understood and may be microstructural in origin. However, it is noted that the new heat of HT-9, which was procured under modern quality assurance standards, has lower interstitial nitrogen than previous heats. Notably lower interstitial solute contents correlate with improved ductility and homogenous deformation in broadly similar steels. Published by Elsevier B.V. C1 [Maloy, S. A.; Anderoglu, O.] Los Alamos Natl Lab, MST 8, Los Alamos, NM 87545 USA. [Saleh, T. A.] Los Alamos Natl Lab, MST 16, Los Alamos, NM 87545 USA. [Romero, T. J.] Los Alamos Natl Lab, C IIAC, Los Alamos, NM 87545 USA. [Odette, G. R.; Yamamoto, T.; Li, S.] Univ Calif Santa Barbara, Dept Mech Engn, Santa Barbara, CA 93106 USA. [Cole, J. I.] Idaho Natl Lab, Nucl Sci User Facil, Idaho Falls, ID 83415 USA. [Fielding, R.] Idaho Natl Lab, Fuel Fabricat & Characterizat Dept, Idaho Falls, ID 83415 USA. RP Maloy, SA (reprint author), Los Alamos Natl Lab, MST 8, POB 1663, Los Alamos, NM 87545 USA. EM maloy@lanl.gov RI Maloy, Stuart/A-8672-2009 OI Maloy, Stuart/0000-0001-8037-1319 FU Advanced Fuels Campaign of the Department of Energy's (DOE) Fuel Cycle Research and Development Program; DOE NEUP [NU-11-3150]; Office of Fusion Energy Science [DE-FG03-94ER54275] FX This work at LANL was funded under the Advanced Fuels Campaign of the Department of Energy's (DOE) Fuel Cycle Research and Development Program. The work at UCSB was funded by DOE NEUP (NU-11-3150) and Office of Fusion Energy Science (DE-FG03-94ER54275) grants. The UCSB ATR-1 irradiations were carried out as part of the National Scientific Users Facility program, with the assistance of a large number of outstanding engineers. The help of Colin Knight in arranging shipment of the specimens from INL to LANL is greatly appreciated. Special thanks also go to UCSB staff members Doug Klingensmith and David Gragg who played the key roles in building the experiment and former PhD student, Dr. Nicholas Cunningham, who carried out the thermal design analysis. NR 39 TC 2 Z9 2 U1 9 U2 23 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2016 VL 468 BP 232 EP 239 DI 10.1016/j.jnucmat.2015.07.039 PG 8 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA DA4HT UT WOS:000367761700028 ER PT J AU Sun, XQ Luo, HM Mahurin, SM Liu, R Hou, XS Dai, S AF Sun Xiaoqi Luo Huimin Mahurin, Shannon M. Liu Rui Hou Xisen Dai Sheng TI Adsorption of rare earth ions using carbonized polydopamine nano carbon shells SO JOURNAL OF RARE EARTHS LA English DT Article DE carbon shells; rare earths; adsorption; separation ID HIERARCHICALLY IMPRINTED SORBENTS; METAL-IONS; MESOPOROUS SILICA; LIQUID-EXTRACTION; AQUEOUS-SOLUTIONS; SEPARATION; RESIN; CHROMATOGRAPHY; COMPOSITE; DOPAMINE AB Herein we reported the structure effects of carbon nano-shells prepared by the carbonization of polydopamine for the adsorption of rare earth elements (REEs) for the first time. Solid carbon spheres, 60 nm carbon shells and 500 nm carbon shells were prepared and evaluated for adsorption and desorption of REEs. The adsorption performance of carbon nano-shells for REEs was far superior to the solid carbon spheres. In addition, the effect of acidity on the adsorption and desorption properties was discussed. The good adsorption performance of the carbon nano-shells could be attributed to their pore structure, specific surface area, and the presence of both amine and carbonyl groups from the grafted dopamine. C1 [Sun Xiaoqi; Mahurin, Shannon M.; Liu Rui; Hou Xisen; Dai Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Luo Huimin] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA. [Dai Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37916 USA. [Sun Xiaoqi] Chinese Acad Sci, Haixi Inst, Xiamen Inst Rare Earth Mat, Xiamen 361021, Peoples R China. RP Sun, XQ (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. EM xqsun@fjirsm.ac.cn; luoh@ornl.gov RI Dai, Sheng/K-8411-2015 OI Dai, Sheng/0000-0002-8046-3931 FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences FX Project supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences NR 36 TC 3 Z9 3 U1 22 U2 59 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1002-0721 J9 J RARE EARTH JI J. Rare Earths PD JAN PY 2016 VL 34 IS 1 BP 77 EP 82 DI 10.1016/S1002-0721(14)60582-2 PG 6 WC Chemistry, Applied SC Chemistry GA DA8EP UT WOS:000368038200013 ER PT J AU Diaz, A Malkova, B Holler, M Guizar-Sicairos, M Lima, E Panneels, V Pigino, G Bittermann, AG Wettstein, L Tomizaki, T Bunk, O Schertler, G Ishikawa, T Wepf, R Menzel, A AF Diaz, Ana Malkova, Barbora Holler, Mirko Guizar-Sicairos, Manuel Lima, Enju Panneels, Valerie Pigino, Gaia Bittermann, Anne Greet Wettstein, Larissa Tomizaki, Takashi Bunk, Oliver Schertler, Gebhard Ishikawa, Takashi Wepf, Roger Menzel, Andreas TI Three-dimensional mass density mapping of cellular ultrastructure by ptychographic X-ray nanotomography (vol 192, pg 461, 2015) SO JOURNAL OF STRUCTURAL BIOLOGY LA English DT Correction C1 [Diaz, Ana; Malkova, Barbora; Holler, Mirko; Guizar-Sicairos, Manuel; Panneels, Valerie; Wettstein, Larissa; Tomizaki, Takashi; Bunk, Oliver; Schertler, Gebhard; Ishikawa, Takashi; Menzel, Andreas] Paul Scherrer Inst, CH-5232 Villigen, Switzerland. [Lima, Enju] Brookhaven Natl Lab, Upton, NY 11973 USA. [Pigino, Gaia] Max Planck Inst Mol Cell Biol & Genet, D-01307 Dresden, Germany. [Bittermann, Anne Greet; Wepf, Roger] ETH, Sci Ctr Opt & Electron Microscopy, CH-8093 Zurich, Switzerland. RP Diaz, A (reprint author), Paul Scherrer Inst, CH-5232 Villigen, Switzerland. EM ana.diaz@psi.ch RI Guizar-Sicairos, Manuel/I-4899-2013; Diaz, Ana/I-4139-2013; Menzel, Andreas/C-4388-2012; Bunk, Oliver/B-7602-2013; Holler, Mirko/I-3962-2014; Pigino, Gaia/C-7928-2017; Ishikawa, Takashi/E-5023-2017 OI Diaz, Ana/0000-0003-0479-4752; Menzel, Andreas/0000-0002-0489-609X; Bunk, Oliver/0000-0001-6563-4053; Pigino, Gaia/0000-0002-2295-9568; Ishikawa, Takashi/0000-0002-1976-7477 NR 1 TC 0 Z9 0 U1 2 U2 5 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 1047-8477 EI 1095-8657 J9 J STRUCT BIOL JI J. Struct. Biol. PD JAN PY 2016 VL 193 IS 1 BP 83 EP 83 DI 10.1016/j.jsb.2015.12.003 PG 1 WC Biochemistry & Molecular Biology; Biophysics; Cell Biology SC Biochemistry & Molecular Biology; Biophysics; Cell Biology GA DB2DE UT WOS:000368317700009 ER PT J AU Shoulders, WT Bizarri, G Bourret, E Gaume, RM AF Shoulders, W. Taylor Bizarri, Gregory Bourret, Edith Gaume, Romain M. TI Influence of Process Parameters on the Morphology of Spray-Dried BaCl2 Powders SO JOURNAL OF THE AMERICAN CERAMIC SOCIETY LA English DT Article ID SPHERICAL-PARTICLES; SINGLE-CRYSTAL; EVAPORATION; DROPLET; KINETICS AB Spray-drying is an effective method for producing powder aggregates with controlled size and morphology. Here, we report on a systematic study aimed at determining how spray-drying parameters such as nozzle temperature, gas flow, salt concentration and solution feed rate, influence the characteristics of BaCl2 granules prepared from aqueous solutions. We correlate the granule characteristics to these conditions through the use of processing maps and modeling. It is found that well-dispersed, high density and spherical aggregates, which are favorable for subsequent powder compaction and sintering, can be obtained within a limited range of processing conditions. C1 [Shoulders, W. Taylor; Gaume, Romain M.] Univ Cent Florida, CREOL, Coll Opt & Photon, Orlando, FL 32816 USA. [Bizarri, Gregory; Bourret, Edith] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA USA. [Gaume, Romain M.] Univ Cent Florida, NanoSci Technol Ctr, Orlando, FL 32816 USA. RP Shoulders, WT (reprint author), Univ Cent Florida, CREOL, Coll Opt & Photon, Orlando, FL 32816 USA. EM tshoulders@knights.ucf.edu FU U.S. Department of Energy/NNSA/DNN RD; Lawrence Berkeley National Laboratory [AC02-05CH11231] FX The authors acknowledge the work of Baochi Doan. This work has been supported by the U.S. Department of Energy/NNSA/DNN R&D and carried out at the University of Central Florida and the Lawrence Berkeley National Laboratory, under Contract NO. AC02-05CH11231. This support does not constitute an express or implied endorsement on the part of the Government. NR 40 TC 0 Z9 0 U1 1 U2 8 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0002-7820 EI 1551-2916 J9 J AM CERAM SOC JI J. Am. Ceram. Soc. PD JAN PY 2016 VL 99 IS 1 BP 20 EP 26 DI 10.1111/jace.13869 PG 7 WC Materials Science, Ceramics SC Materials Science GA DA8SQ UT WOS:000368076800005 ER PT J AU Hunault, M Bauchau, F Loisel, C Herold, M Galoisy, L Newville, M Calas, G AF Hunault, Myrtille Bauchau, Fanny Loisel, Claudine Herold, Michel Galoisy, Laurence Newville, Matthew Calas, Georges TI Spectroscopic Investigation of the Coloration and Fabrication Conditions of Medieval Blue Glasses SO JOURNAL OF THE AMERICAN CERAMIC SOCIETY LA English DT Article ID TRANSITION-METAL IONS; SILICATE-GLASSES; PRE-EDGE; XANES SPECTROSCOPY; ABSORPTION SPECTROSCOPY; OPTICAL SPECTROSCOPY; REDOX-REACTIONS; ANCIENT GLASS; WINDOW GLASS; MELTS AB Potash- and soda-lime-stained glasses from the 12th-13th centuries, blue-colored by cobalt, have been investigated by Mn, Fe, and Cu K-edge X-ray and optical absorption spectroscopies in order to determine the oxidation state of these elements and their impact on the blue color. Remelting these historical glasses in air at 1200 degrees C, the estimated temperature of medieval furnaces, revealed that these four glasses are more reduced before remelting. This favors Mn as weakly absorbing Mn2+, Fe as Fe2+ and Cu as colorless Cu+. Therefore Fe2+ is the second blue chromophore and copper was not intentionally used by glassmakers to obtain a blue color. A colorimetric analysis indicates that these specific melting conditions have a limited effect on the blue color of these glasses. Based on the spectroscopic determination of the redox state of Fe, Mn, and Cu, we estimate the oxygen partial pressure in medieval furnaces to be 10(-7)-10(-9) and 10(-5)bar for the potash- and soda-lime samples, respectively. The comparison with previous results enables to prove the evolution of furnace technology over centuries. C1 [Hunault, Myrtille; Bauchau, Fanny; Loisel, Claudine] CNRS, Lab Rech Monuments Hist, CRC,Minist Culture & Commun, Museum Natl Hist Naturelle,USR 3224, F-77420 Champs Sur Marne, France. [Hunault, Myrtille; Galoisy, Laurence; Calas, Georges] Univ Paris 06, Inst Mineral Phys Mat & Cosmochim, CNRS, UMR 7590, F-75005 Paris, France. [Herold, Michel] Sorbonne Univ, Ctr Andre Chastel, Minist Culture & Commun, CNRS,UMR 8150, F-75002 Paris, France. [Newville, Matthew] Univ Chicago, Consortium Adv Radiat Sci, Adv Photon Source, GSECARS, Argonne, IL 60439 USA. RP Hunault, M (reprint author), CNRS, Lab Rech Monuments Hist, CRC,Minist Culture & Commun, Museum Natl Hist Naturelle,USR 3224, F-77420 Champs Sur Marne, France. EM myrtille.hunault@impmc.upmc.fr RI Calas, Georges/B-2445-2012; OI Calas, Georges/0000-0003-0525-5734; Hunault, Myrtille/0000-0002-3754-8630 FU Convergence Project VITRAUX of Sorbonne Universite [SU-14-R-ScPC-15-2]; National Science Foundation-Earth Sciences [EAR-1128799]; Department of Energy-Geosciences [DE-FG02-94ER14466]; U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX This work is part of the Convergence Project VITRAUX (SU-14-R-ScPC-15-2) of Sorbonne Universite. Portions of this work were performed at GeoSoilEnviroCARS (Sector 13), Advanced Photon Source, Argonne National Laboratory. GeoSoilEnviroCARS is supported by the National Science Foundation-Earth Sciences (EAR-1128799) and Department of Energy-Geosciences (DE-FG02-94ER14466). Use of the Advanced Photon Source was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. The review from anonymous referees greatly contributed to improve this paper. NR 55 TC 2 Z9 2 U1 6 U2 23 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0002-7820 EI 1551-2916 J9 J AM CERAM SOC JI J. Am. Ceram. Soc. PD JAN PY 2016 VL 99 IS 1 BP 89 EP 97 DI 10.1111/jace.13783 PG 9 WC Materials Science, Ceramics SC Materials Science GA DA8SQ UT WOS:000368076800015 ER PT J AU Hilliard, Z Hrma, P AF Hilliard, Zachary Hrma, Pavel TI A Method for Determining Bulk Density, Material Density, and Porosity ofMelter Feed During Nuclear Waste Vitrification SO JOURNAL OF THE AMERICAN CERAMIC SOCIETY LA English DT Article ID COLD-CAP; MOLTEN GLASS; MELTER FEED; BATCH; CONVERSION; DISSOLUTION; MODEL; SILICA; TEMPERATURE; PARTICLES AB Glassmelting efficiency largely depends on heat transfer to reacting glass batch (melter feed), which in turn is influenced by the bulk density ((b)) and porosity (phi) of the reacting feed as functions of temperature (T). Neither (b)(T) nor phi(T) functions are readily accessible from direct measurements. For the determination of (b), we monitored the profile area of heated feed pellets and calculated the pellet volume using numerical integration. For the determination of phi, we measured the material density of feeds quenched at various stages of conversion via pycnometry and then computed the feed density at heat-treatment temperature using thermal expansion values of basic feed constituents. C1 [Hilliard, Zachary; Hrma, Pavel] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Hilliard, Z (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM zachary.hilliard@pnnl.gov FU U.S. Department of Energy [DE-AC05-76RL01830]; U.S. Department of Energy's Waste Treatment and Immobilization Plant Federal Project Office FX Pacific Northwest National Laboratory is operated for the U.S. Department of Energy by Battelle under Contract DE-AC05-76RL01830. This work was supported by the U.S. Department of Energy's Waste Treatment and Immobilization Plant Federal Project Office under the direction of Dr. Albert A. Kruger. The authors thank David Pierce and Brad Vanderveer for data collection and Carmen Rodriguez for density measurement. NR 35 TC 2 Z9 2 U1 2 U2 5 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0002-7820 EI 1551-2916 J9 J AM CERAM SOC JI J. Am. Ceram. Soc. PD JAN PY 2016 VL 99 IS 1 BP 98 EP 105 DI 10.1111/jace.13919 PG 8 WC Materials Science, Ceramics SC Materials Science GA DA8SQ UT WOS:000368076800016 ER PT J AU Ramasamy, M Baumann, S Palisaitis, J Schulze-Kuppers, F Balaguer, M Kim, D Meulenberg, WA Mayer, J Bhave, R Guillon, O Bram, M AF Ramasamy, Madhumidha Baumann, Stefan Palisaitis, Justinas Schulze-Kueppers, Falk Balaguer, Maria Kim, Daejin Meulenberg, Wilhelm A. Mayer, Jochim Bhave, Ramesh Guillon, Olivier Bram, Martin TI Influence of Microstructure and Surface Activation of Dual-Phase Membrane Ce0.8Gd0.2O2--FeCo2O4 on Oxygen Permeation SO JOURNAL OF THE AMERICAN CERAMIC SOCIETY LA English DT Article ID TRANSPORT PROPERTIES; PHYSICAL-PROPERTIES; CERAMIC MEMBRANES; CO2 CAPTURE; SEPARATION; CONDUCTOR; CATHODES; CERIA; FLUX; AIR AB Dual-phase oxygen transport membranes are fast-growing research interest for application in oxyfuel combustion process. One such potential candidate is CGO-FCO (60wt% Ce0.8Gd0.2O2--40wt% FeCo2O4) identified to provide good oxygen permeation flux with substantial stability in harsh atmosphere. Dense CGO-FCO membranes of 1mm thickness were fabricated by sintering dry pellets pressed from powders synthesized by one-pot method (modified Pechini process) at 1200 degrees C for 10h. Microstructure analysis indicates presence of a third orthorhombic perovskite phase in the sintered composite. It was also identified that the spinel phase tends to form an oxygen deficient phase at the grain boundary of spinel and CGO phases. Surface exchange limitation of the membranes was overcome by La0.6Sr0.4Co0.2Fe0.8O3- (LSCF) porous layer coating over the composite. The oxygen permeation flux of the CGO-FCO screen printed with a porous layer of 10mthick LSCF is 0.11mL/cm(2) per minute at 850 degrees C with argon as sweep and air as feed gas at the rates of 50 and 250mL/min. C1 [Ramasamy, Madhumidha; Baumann, Stefan; Schulze-Kueppers, Falk; Balaguer, Maria; Meulenberg, Wilhelm A.; Guillon, Olivier; Bram, Martin] Forschungszentrum Julich GmbH, Inst Energy & Climate Res Mat Synth & Proc IEK 1, D-52425 Julich, Germany. [Ramasamy, Madhumidha; Baumann, Stefan; Palisaitis, Justinas; Schulze-Kueppers, Falk; Balaguer, Maria; Meulenberg, Wilhelm A.; Mayer, Jochim; Guillon, Olivier; Bram, Martin] JARA Energy, Julich Aachen Res Alliance, D-52425 Julich, Germany. [Palisaitis, Justinas; Kim, Daejin; Mayer, Jochim] Forschungszentrum Julich GmbH, Ernst Ruska Ctr ER C Microscopy & Spect Elect, D-52425 Julich, Germany. [Bhave, Ramesh] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RP Ramasamy, M (reprint author), Forschungszentrum Julich GmbH, Inst Energy & Climate Res Mat Synth & Proc IEK 1, D-52425 Julich, Germany. EM m.ramasamy@fz-juelich.de RI Balaguer , Maria/F-8558-2016; Schulze-Kuppers, Falk/Q-6286-2016; Baumann, Stefan/A-8791-2017 OI Balaguer , Maria/0000-0002-7098-9235; Schulze-Kuppers, Falk/0000-0001-6985-3835; Baumann, Stefan/0000-0002-7302-7103 FU German Federal Ministry of Education and Research (BMBF); European Commission [608524] FX This work is supported by the German Federal Ministry of Education and Research (BMBF) and the European Commission via the FP7 project GREEN-CC (Grant Agreement no. 608524). The authors thank Dr. D. Sebold and Dr. J. Sohn for SEM and XRD analyses, respectively and Mr. S. Heinz for his technical assistance in sample preparation (all Forschungszentrum Juelich GmbH, IEK-1). NR 33 TC 1 Z9 1 U1 7 U2 33 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0002-7820 EI 1551-2916 J9 J AM CERAM SOC JI J. Am. Ceram. Soc. PD JAN PY 2016 VL 99 IS 1 BP 349 EP 355 DI 10.1111/jace.13938 PG 7 WC Materials Science, Ceramics SC Materials Science GA DA8SQ UT WOS:000368076800050 ER PT J AU Finnell, J AF Finnell, Joshua TI Black Deutschland SO LIBRARY JOURNAL LA English DT Book Review C1 [Finnell, Joshua] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Finnell, J (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. NR 1 TC 0 Z9 0 U1 0 U2 0 PU REED BUSINESS INFORMATION PI NEW YORK PA 360 PARK AVENUE SOUTH, NEW YORK, NY 10010 USA SN 0363-0277 J9 LIBR J JI Libr. J. PD JAN PY 2016 VL 141 IS 1 BP 98 EP 98 PG 1 WC Information Science & Library Science SC Information Science & Library Science GA DA5SN UT WOS:000367862900133 ER PT J AU Chiu, I Mohr, J McDonald, M Bocquet, S Ashby, MLN Bayliss, M Benson, BA Bleem, LE Brodwin, M Desai, S Dietrich, JP Forman, WR Gangkofner, C Gonzalez, AH Hennig, C Liu, J Reichardt, CL Saro, A Stalder, B Stanford, SA Song, J Schrabback, T Suhada, R Strazzullo, V Zenteno, A AF Chiu, I. Mohr, J. McDonald, M. Bocquet, S. Ashby, M. L. N. Bayliss, M. Benson, B. A. Bleem, L. E. Brodwin, M. Desai, S. Dietrich, J. P. Forman, W. R. Gangkofner, C. Gonzalez, A. H. Hennig, C. Liu, J. Reichardt, C. L. Saro, A. Stalder, B. Stanford, S. A. Song, J. Schrabback, T. Suhada, R. Strazzullo, V. Zenteno, A. TI Baryon content of massive galaxy clusters at 0.57 < z < 1.33 SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE Galaxy: evolution; galaxies: clusters: general; large-scale structure of Universe; X-rays: galaxies: clusters ID SOUTH-POLE TELESCOPE; ATACAMA COSMOLOGY TELESCOPE; SPT-SZ SURVEY; ZELDOVICH EFFECT SURVEY; DIGITAL SKY SURVEY; 720 SQUARE DEGREES; ACT-CL J0102-4915; K-BAND PROPERTIES; SIMILAR-TO 1; LUMINOSITY FUNCTION AB We study the stellar, brightest cluster galaxy (BCG) and intracluster medium (ICM) masses of 14 South Pole Telescope (SPT) selected galaxy clusters with median redshift z = 0.9 and mass M-500 = 6 x 10(14) M-circle dot. We estimate stellar masses for each cluster and BCG using six photometric bands, the ICM mass using X-ray observations and the virial masses using the SPT Sunyaev-Zel'dovich effect signature. At z = 0.9, the BCG mass M-*(BCG) constitutes 0.12 +/- 0.01 per cent of the halo mass for a 6 x 10(14) M-circle dot cluster, and this fraction falls as M-500(-0.58 +/- 0.07). The cluster stellar mass function has a characteristic mass M-0 = 10(11.0 +/- 0.1) M-circle dot, and the number of galaxies per unit mass in clusters is larger than in the field by a factor of 1.65 +/- 0.20. We combine our SPT sample with previously published samples at low redshift and correct to a common initial mass function and for systematic virial mass differences. We then explore mass and redshift trends in the stellar fraction f(*), the ICM fraction f(ICM), the collapsed baryon fraction f(c) and the baryon fraction f(b). At a pivot mass of 6 x 10(14) M-circle dot and redshift z = 0.9, the characteristic values are f(*) = 1.1 +/- 0.1 per cent, f(ICM) = 9.6 +/- 0.5 per cent, f(c) = 10.7 +/- 1.1 per cent and f(b) = 10.7 +/- 0.6 per cent. These fractions all vary with cluster mass at high significance, with higher mass clusters having lower f(*) and f(c) and higher f(ICM) and f(b). When accounting for a 15 per cent systematic virial mass uncertainty, there is no statistically significant redshift trend at fixed mass. Our results support the scenario where clusters grow through accretion from subclusters (higher f(*), lower f(ICM)) and the field (lower f(*), higher f(ICM)), balancing to keep f(*) and f(ICM) approximately constant since z similar to 0.9. C1 [Chiu, I.; Mohr, J.; Bocquet, S.; Desai, S.; Dietrich, J. P.; Gangkofner, C.; Hennig, C.; Liu, J.; Saro, A.; Suhada, R.; Strazzullo, V.; Zenteno, A.] Univ Munich, Dept Phys, D-81679 Munich, Germany. [Chiu, I.; Mohr, J.; Bocquet, S.; Desai, S.; Dietrich, J. P.; Gangkofner, C.; Hennig, C.; Liu, J.; Saro, A.] Excellence Cluster Universe, D-85748 Garching, Germany. [Mohr, J.] Max Planck Inst Extraterr Phys, D-85748 Garching, Germany. [McDonald, M.] MIT, Kavli Inst Astrophys & Space Res, Cambridge, MA 02139 USA. [Ashby, M. L. N.; Bayliss, M.; Forman, W. R.; Stalder, B.] Harvard Smithsonian Ctr Astrophys, Cambridge, MA 02138 USA. [Bayliss, M.] Harvard Univ, Dept Phys, Cambridge, MA 02138 USA. [Benson, B. A.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Benson, B. A.] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Benson, B. A.] Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA. [Bleem, L. E.] Univ Chicago, Dept Phys, Chicago, IL 60637 USA. [Bleem, L. E.] Argonne Natl Lab, Argonne, IL 60439 USA. [Brodwin, M.] Univ Missouri, Dept Phys & Astron, Kansas City, MO 64110 USA. [Gonzalez, A. H.] Univ Florida, Dept Astron, Gainesville, FL 32611 USA. [Reichardt, C. L.] Univ Melbourne, Sch Phys, Melbourne, Vic 3010, Australia. [Stalder, B.] Univ Hawaii, Inst Astron, Honolulu, HI 96822 USA. [Stanford, S. A.] Univ Calif Davis, Dept Phys, Davis, CA 95616 USA. [Stanford, S. A.] Lawrence Livermore Natl Lab, Inst Geophys & Planetary Phys, Livermore, CA 94550 USA. [Song, J.] Korea Astron & Space Sci Inst, Daejeon 305348, South Korea. [Schrabback, T.] Argelander Inst Astron, D-53121 Bonn, Germany. [Zenteno, A.] Cerro Tololo Interamer Observ, La Serena, Chile. RP Chiu, I (reprint author), Univ Munich, Dept Phys, Scheinerstr 1, D-81679 Munich, Germany. EM inonchiu@usm.lmu.de OI Dietrich, Jorg/0000-0002-8134-9591; Reichardt, Christian/0000-0003-2226-9169; Stern, Corvin/0000-0003-4406-6127; Forman, William/0000-0002-9478-1682 FU VLT programmes [088.A-0889, 089.A-0824]; DFG Cluster of Excellence 'Origin and Structure of the Universe'; Transregio programme TR33 'The Dark Universe'; Fermi Research Alliance, LLC [De-AC02-07CH11359]; United States Department of Energy; NSF [AST-1009012, AST-1009649, MRI-0723073]; German Federal Ministry of Economics and Technology (BMWi) [50 OR 1210]; National Science Foundation [ANT-0638937]; NSF Physics Frontier Center [PHY-0114422]; Kavli Foundation; Gordon and Betty Moore Foundation; [C18-12246]; [C19-12447]; [60099]; [70053]; [80012] FX We acknowledge the support by the DFG Cluster of Excellence 'Origin and Structure of the Universe' and the Transregio programme TR33 'The Dark Universe'. The calculations have been carried out on the computing facilities of the Computational Center for Particle and Astrophysics (C2PAP) and of the Leibniz Supercomputer Center (LRZ). BB is supported by the Fermi Research Alliance, LLC under Contract No. De-AC02-07CH11359 with the United States Department of Energy. BS acknowledges the support of the NSF grants at Harvard and SAO (AST-1009012, AST-1009649 and MRI-0723073). TS acknowledges the support from the German Federal Ministry of Economics and Technology (BMWi) provided through DLR under project 50 OR 1210. The South Pole Telescope is supported by the National Science Foundation through grant ANT-0638937. Partial support is also provided by the NSF Physics Frontier Center grant PHY-0114422 to the Kavli Institute of Cosmological Physics at the University of Chicago, the Kavli Foundation and the Gordon and Betty Moore Foundation.; Optical imaging data from the VLT programmes 088.A-0889 and 089.A-0824, HST imaging data from programmes C18-12246 and C19-12447, and Spitzer Space Telescope imaging from programmes 60099, 70053 and 80012 enable the SED fitting in this analysis. X-ray data obtained with Chandra X-ray Observatory programmes and XMM-Newton Observatory programme 067501 enable the ICM mass measurements. The SPT survey programme SPT-SZ enabled the discovery of these high-redshift clusters and subsequent analyses have enabled virial mass estimates of these systems. Optical spectroscopic data from VLT programmes 086.A-0741 and 286.A-5021 and Gemini programme GS-2009B-Q-16, GS-2011A-C-3 and GS-2011B-C-6 were included in this work. Additional spectroscopic data were obtained with the 6.5 m Magellan Telescopes. NR 100 TC 7 Z9 7 U1 0 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD JAN 1 PY 2016 VL 455 IS 1 BP 258 EP 275 DI 10.1093/mnras/stv2303 PG 18 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA DA7TB UT WOS:000368005900043 ER PT J AU Scrimgeour, MI Davis, TM Blake, C Staveley-Smith, L Magoulas, C Springob, CM Beutler, F Colless, M Johnson, A Jones, DH Koda, J Lucey, JR Ma, YZ Mould, J Poole, GB AF Scrimgeour, Morag I. Davis, Tamara M. Blake, Chris Staveley-Smith, Lister Magoulas, Christina Springob, Christopher M. Beutler, Florian Colless, Matthew Johnson, Andrew Jones, D. Heath Koda, Jun Lucey, John R. Ma, Yin-Zhe Mould, Jeremy Poole, Gregory B. TI The 6dF Galaxy Survey: bulk flows on 50-70 h(-1) Mpc scales SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE surveys; galaxies: kinematics and dynamics; galaxies: statistics; cosmology: observations; large-scale structure of Universe ID PECULIAR VELOCITY-FIELD; SKY REDSHIFT SURVEY; LOCAL GROUP; DIPOLE ANISOTROPY; POWER SPECTRUM; IA SUPERNOVAE; COSMIC FLOWS; LAMBDA-CDM; COSMOLOGICAL PARAMETERS; FUNDAMENTAL PLANE AB We measure the bulk flow of the local Universe using the 6dF Galaxy Survey peculiar velocity sample (6dFGSv), the largest and most homogeneous peculiar velocity sample to date. 6dFGSv is a Fundamental Plane sample of similar to 10(4) peculiar velocities covering the whole Southern hemisphere for galactic latitude vertical bar b vertical bar > 10 degrees, out to redshift z = 0.0537. We apply the 'minimum variance' bulk flow weighting method, which allows us to make a robust measurement of the bulk flow on scales of 50 and 70 h(-1) Mpc. We investigate and correct for potential bias due to the lognormal velocity uncertainties, and verify our method by constructing A cold dark matter (ACDM) 6dFGSv mock catalogues incorporating the survey selection function. For a hemisphere of radius 50 h(-1) Mpc we find a bulk flow amplitude of U = 248 +/- 58 km s(-1) in the direction (l, b) = (318 degrees +/- 20 degrees, 40 degrees +/- 13 degrees), and for 70 h(-1) Mpc we find U = 243 +/- 58 km s(-1), in the same direction. Our measurement gives us a constraint on sigma(8) of 1.01(-0.58)(+1.07). Our results are in agreement with other recent measurements of the direction of the bulk flow, and our measured amplitude is consistent with a ACDM prediction. C1 [Scrimgeour, Morag I.] Univ Waterloo, Dept Phys & Astron, Waterloo, ON N2L 3G1, Canada. [Scrimgeour, Morag I.] Perimeter Inst Theoret Phys, Waterloo, ON N2L 2Y5, Canada. [Scrimgeour, Morag I.; Staveley-Smith, Lister; Springob, Christopher M.] Univ Western Australia, Int Ctr Radio Astron Res, Crawley, WA 6009, Australia. [Scrimgeour, Morag I.; Staveley-Smith, Lister; Springob, Christopher M.; Koda, Jun; Mould, Jeremy] ARC Ctr Excellence All Sky Astrophys CAASTRO, Sydney, NSW, Australia. [Davis, Tamara M.] Univ Queensland, Sch Math & Phys, Brisbane, Qld 4072, Australia. [Blake, Chris; Johnson, Andrew; Koda, Jun; Mould, Jeremy] Swinburne Univ Technol, Ctr Astrophys & Supercomp, Hawthorn, Vic 3122, Australia. [Magoulas, Christina] Univ Cape Town, Dept Astron, ZA-7701 Rondebosch, South Africa. [Magoulas, Christina; Poole, Gregory B.] Univ Melbourne, Sch Phys, Parkville, Vic 3010, Australia. [Magoulas, Christina] Australian Astron Observ, N Ryde, NSW 1670, Australia. [Beutler, Florian] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Colless, Matthew] Australian Natl Univ, Res Sch Astron & Astrophys, Canberra, ACT 2611, Australia. [Jones, D. Heath] Macquarie Univ, Dept Phys & Astron, Sydney, NSW 2109, Australia. [Jones, D. Heath] Monash Univ, Sch Phys, Clayton, Vic 3800, Australia. [Lucey, John R.] Univ Durham, Dept Phys, Durham DH1 3LE, England. [Lucey, John R.] Univ KwaZulu Natal, Sch Chem & Phys, Astrophys & Cosmol Res Unit, Durban, South Africa. RP Scrimgeour, MI (reprint author), Univ Waterloo, Dept Phys & Astron, Waterloo, ON N2L 3G1, Canada. EM morag.astro@gmail.com RI Davis, Tamara/A-4280-2008; OI Davis, Tamara/0000-0002-4213-8783; Beutler, Florian/0000-0003-0467-5438; Colless, Matthew/0000-0001-9552-8075 FU Jean Rogerson Scholarship; UWA Top-up Scholarship from University of Western Australia; CSIRO Malcolm McIntosh Lecture bankmecu scholarship; Astronomical Society of Australia; Australian Research Council [FT110100639, FT100100595]; [CE110001020] FX MIS acknowledges financial support from a Jean Rogerson Scholarship, a UWA Top-up Scholarship from the University of Western Australia, and a CSIRO Malcolm McIntosh Lecture bankmecu scholarship. MIS thanks the Astronomical Society of Australia for providing financial support via a Student Travel Award, which enabled furthered collaboration on this paper, and also Lawrence Berkeley National Laboratory for hosting her during part of this work. CB and TMD acknowledge the support of the Australian Research Council through the award of Future Fellowships, grants FT110100639 and FT100100595, respectively. The Centre for All-sky Astrophysics is an Australian Research Council Centre of Excellence, funded by grant CE110001020. NR 78 TC 9 Z9 9 U1 4 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 JAN 1 PY 2016 VL 455 IS 1 BP 386 EP 401 DI 10.1093/mnras/stv2146 PG 16 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA DA7TB UT WOS:000368005900053 ER PT J AU Ukwatta, TN Wozniak, PR AF Ukwatta, T. N. Wozniak, P. R. TI Investigation of redshift- and duration-dependent clustering of gamma-ray bursts SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE gamma-ray burst: general ID SKY DISTRIBUTION; BATSE; ANISOTROPY; CATALOG; GRB AB Gamma-ray bursts (GRBs) are detectable out to very large distances and as such are potentially powerful cosmological probes. Historically, the angular distribution of GRBs provided important information about their origin and physical properties. As a general population, GRBs are distributed isotropically across the sky. However, there are published reports that once binned by duration or redshift, GRBs display significant clustering. We have studied the redshift- and duration-dependent clustering of GRBs using proximity measures and kernel density estimation. Utilizing bursts detected by Burst and Transient Source Experiment, Fermi/gamma-ray burst monitor, and Swift/Burst Alert Telescope, we found marginal evidence for clustering in very short duration GRBs lasting less than 100 ms. Our analysis provides little evidence for significant redshift-dependent clustering of GRBs. C1 [Ukwatta, T. N.; Wozniak, P. R.] Los Alamos Natl Lab, Space & Remote Sensing ISR 2, Los Alamos, NM 87544 USA. RP Ukwatta, TN (reprint author), Los Alamos Natl Lab, Space & Remote Sensing ISR 2, Los Alamos, NM 87544 USA. EM tilan.ukwatta@gmail.com; wozniak@lanl.gov OI Wozniak, Przemyslaw/0000-0002-9919-3310 FU US Department of Energy; Laboratory Directed Research and Development programme at the Los Alamos National Laboratory FX This work was funded by the US Department of Energy. TNU acknowledges support from the Laboratory Directed Research and Development programme at the Los Alamos National Laboratory. We thank Brenda Dingus, Pat Harding, Krista Smith and Kevin Hurley for useful conversations on the analysis. We also thank the referee Jean-Luc Atteia for comments that significantly improved the paper. NR 29 TC 2 Z9 2 U1 0 U2 2 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD JAN 1 PY 2016 VL 455 IS 1 BP 703 EP 711 DI 10.1093/mnras/stv2350 PG 9 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA DA7TB UT WOS:000368005900081 ER PT J AU Larson, DJ Prosa, TJ Perea, DE Inoue, K Mangelinck, D AF Larson, D. J. Prosa, T. J. Perea, D. E. Inoue, K. Mangelinck, D. TI Atom probe tomography of nanoscale electronic materials SO MRS BULLETIN LA English DT Article ID DIFFUSION; NANOPARTICLES; NANOWIRES; FINFET AB As the characteristic length scale of electronic devices shrinks, so does the required scale for measurement techniques to provide useful feedback during development and fabrication. The current capabilities of atom probe tomography (APT), such as detecting a low number of dopant atoms in nanoscale devices or studying diffusion effects in a nanowire (NW), make this technique important for metrology on the nanoscale. Here we review recent APT investigations applied to transistors (including regions such as gate oxide, channel, source, drain, contacts, etc.), heterogeneous dopant incorporation in NWs, and Pt-based nanoparticles. C1 [Larson, D. J.; Prosa, T. J.] CAMECA Instruments Inc, Dusseldorf, Germany. [Perea, D. E.] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Inoue, K.] Tohoku Univ, Inst Mat Res, Sendai, Miyagi 980, Japan. [Mangelinck, D.] Aix Marseille Univ, Natl Ctr Sci Res, Inst Mat Microelect Nanosci Provence, Marseille, France. RP Larson, DJ (reprint author), CAMECA Instruments Inc, Dusseldorf, Germany. EM david.larson@ametek.com; ty.prosa@ametek.com; daniel.perea@pnnl.gov; kinoue@imr.tohoku.ac.jp; dominique.mangelinck@im2np.fr RI Inoue, Koji/H-1814-2011 FU EMSL, a DOE Office of Science User Facility - Office of Biological and Environmental Research FX D. Mangelinck acknowledges F. Panciera and K. Hoummada from IM2NP and M. Gregoire from STMicroelectronics. D.E. Perea acknowledges support from EMSL, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. D.J. Larson and T.J. Prosa would like to thank A. D. Giddings (TSMC) and their colleagues (K.P. Rice, D. Olson, D. A. Reinhard, D. Lawrence, and T.F. Kelly) at CAMECA for their assistance with the nanoparticle portion of this work. K. Inoue acknowledges Y. Shimizu and Y. Nagai from Tohoku University and H. Takamizawa from JAEA. Thanks to W. Vandervorst (IMEC) for discussions regarding the IMEC logic roadmap. NR 41 TC 2 Z9 2 U1 4 U2 17 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 0883-7694 EI 1938-1425 J9 MRS BULL JI MRS Bull. PD JAN PY 2016 VL 41 IS 1 BP 30 EP 34 DI 10.1557/mrs.2015.308 PG 5 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA DA8SB UT WOS:000368075300009 ER PT J AU Puzyrev, YS Shen, X Pantelides, ST AF Puzyrev, Y. S. Shen, X. Pantelides, S. T. TI Prediction of Giant Thermoelectric Efficiency in Crystals with Interlaced Nanostructure SO NANO LETTERS LA English DT Article DE Thermoelectric; nanoparticles; density functional theory; ternary; phonon scattering ID FIGURE-OF-MERIT; GRAIN-BOUNDARIES; BULK ALLOYS; SIMULATIONS; PERFORMANCE; RESISTANCE; CUINS2 AB We present a theoretical study of the thermoelectric efficiency of "interlaced crystals", recently discovered in hexagonal-CuInS2 nanoparticles. Interlaced crystals are I-III-VI2 or II-IV-V-2 tetrahedrally bonded compounds. They have a perfect Bravais lattice in which the two cations have an infinite set of possible ordering patterns within the cation sublattice. The material comprises nanoscale interlaced domains and phases with corresponding boundaries. Here we employ density functional theory and large-scale molecular dynamics calculations based on model classical potentials to demonstrate that the phase and domain boundaries are effective phonon scatterers and greatly suppress thermal conductivity. However, the absence of both structural defects and strain in the interlaced material results in a minimal effect on electronic properties. We predict an increase of thermal resistivity of up to 2 orders of magnitude, which makes interlaced crystals an exceptional candidate for thermoelectric applications. C1 [Puzyrev, Y. S.; Shen, X.; Pantelides, S. T.] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA. [Pantelides, S. T.] Vanderbilt Univ, Dept Elect Engn & Comp Sci, Nashville, TN 37235 USA. [Pantelides, S. T.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Puzyrev, YS (reprint author), Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA. EM yevgeniy.s.puzyrev@vanderbilt.edu FU Department of Energy [DE-FG02-09ER46554]; McMinn Endowment at Vanderbilt University; DOE Office of Science [DE-AC02-05CH11231] FX This work was supported by Department of Energy grant DE-FG02-09ER46554 and by the McMinn Endowment at Vanderbilt University. The computations were performed at the National Energy Research Scientific Computing Center, supported by the DOE Office of Science under Contract No. DE-AC02-05CH11231. NR 25 TC 0 Z9 0 U1 3 U2 37 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2016 VL 16 IS 1 BP 121 EP 125 DI 10.1021/acs.nanolett.5b03220 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 DB2FC UT WOS:000368322700019 PM 26691292 ER PT J AU Yang, HX Vu, AD Hallal, A Rougemaille, N Coraux, J Chen, G Schmid, AK Chshiev, M AF Yang, Hongxin Anh Duc Vu Hallal, Ali Rougemaille, Nicolas Coraux, Johann Chen, Gong Schmid, Andreas K. Chshiev, Mairbek TI Anatomy and Giant Enhancement of the Perpendicular Magnetic Anisotropy of Cobalt-Graphene Heterostructures SO NANO LETTERS LA English DT Article DE Magnetocrystalline anisotropy; graphene; spintronics; graphene/transition metal interfaces ID AUGMENTED-WAVE METHOD; TUNNEL-JUNCTIONS; EPITAXIAL GRAPHENE; SPIN TRANSPORT; INTERCALATION; SPINTRONICS; MULTILAYER; DEPOSITION; METALS AB We report strongly enhanced perpendicular magnetic anisotropy (PMA) of Co films by graphene coating from both first-principles and experiments. Our calculations show that graphene can dramatically boost the surface anisotropy of Co films up to twice the value of its pristine counterpart and can extend the out-of-plane effective anisotropy up to unprecedented thickness of 25 angstrom. These findings are supported by our experiments on graphene coating on Co films grown on Ir substrate. Furthermore, we report layer-resolved and orbital-hybridization-resolved anisotropy analysis, which help understanding of the physical mechanisms of PMA and more practically can help design structures with giant PMA. As an example, we propose superexchange stabilized Co-graphene heterostructures with a robust constant effective PMA. and linearly increasing interfacial anisotropy as a function of film thickness. These findings point toward possibilities to engineer graphene/ferromagnetic metal heterostructures with giant magnetic anisotropy more than 20-times larger compared to conventional multilayers, which constitutes a hallmark for future graphene and traditional spintronic technologies. C1 [Yang, Hongxin; Chshiev, Mairbek] Univ Grenoble Alpes, INAC SPINTEC, F-38000 Grenoble, France. [Yang, Hongxin; Hallal, Ali; Chshiev, Mairbek] CNRS, SPINTEC, F-38000 Grenoble, France. [Yang, Hongxin; Hallal, Ali; Chshiev, Mairbek] CEA, INAC SPINTEC, F-38000 Grenoble, France. [Anh Duc Vu; Rougemaille, Nicolas; Coraux, Johann] Univ Grenoble Alples, Inst NEEL, F-38000 Grenoble, France. [Anh Duc Vu; Rougemaille, Nicolas; Coraux, Johann] CNRS, Inst NEEL, F-38000 Grenoble, France. [Chen, Gong; Schmid, Andreas K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, NCEM, Berkeley, CA 94720 USA. RP Chshiev, M (reprint author), Univ Grenoble Alpes, INAC SPINTEC, F-38000 Grenoble, France. EM mair.chshiev@cea.fr RI Chshiev, Mairbek/A-9742-2008; Coraux, Johann/A-7897-2008; Chen, Gong/H-3074-2015 OI Chshiev, Mairbek/0000-0001-9232-7622; FU European Union [604391 GRAPHENE FLAGSHIP, ANR-2010-BLAN-1019-NMGEM, ANR-12-BS-1000-401-NANOCELLS]; Office of Science, Office of Basic Energy Sciences, Scientific User Facilities Division, of the U.S. Department of Energy [DE-AC02-05CH11231] FX The authors would like to thank B. Dieny, S. Roche, F. Ibrahim, and A. Fert for fruitful discussions. The research leading to these results has received funding from the European Union Seventh Framework Programme under Grant Agreement Nos. 604391 GRAPHENE FLAGSHIP, the ANR-2010-BLAN-1019-NMGEM, and ANR-12-BS-1000-401-NANOCELLS projects. Experiments were performed at the Molecular Foundry, Lawrence Berkeley National Laboratory, supported by the Office of Science, Office of Basic Energy Sciences, Scientific User Facilities Division, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 56 TC 6 Z9 6 U1 21 U2 72 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2016 VL 16 IS 1 BP 145 EP 151 DI 10.1021/acs.nanolett.5b03392 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 DB2FC UT WOS:000368322700023 PM 26641927 ER PT J AU Lee, S Tang, A Aloni, S Wong, HSP AF Lee, Seunghyun Tang, Alvin Aloni, Shaul Wong, H. -S. Philip TI Statistical Study on the Schottky Barrier Reduction of Tunneling Contacts to CVD Synthesized MoS2 SO NANO LETTERS LA English DT Article DE MoS2; tunneling insulator; low-resistance contact; CVD synthesis ID TRANSITION-METAL DICHALCOGENIDES; FIELD-EFFECT TRANSISTORS; LAYERS; ELECTRONICS; HEIGHTS; STATES AB Creating high-quality, low-resistance contacts is essential for the development of electronic applications using two-dimensional (2D) layered materials. Many previously reported methods for lowering the contact resistance rely on volatile chemistry that either oxidize or degrade in ambient air. Nearly all reported efforts have been conducted on only a few devices with mechanically exfoliated flakes which is not amenable to large scale manufacturing. In this work, Schottky barrier heights of metal-MoS2 contacts to devices fabricated from CVD synthesized MoS2 films were reduced by inserting a thin tunneling Ta2O5 layer between MoS2 and metal contacts. Schottky barrier height reductions directly correlate with exponential reductions in contact resistance. Over two hundred devices were tested and contact resistances extracted for large scale statistical analysis. As compared to metal-MoS2 Schottky contacts without an insulator layer, the specific contact resistivity has been lowered by up to 3 orders of magnitude and current values increased by 2 orders of magnitude over large area (>4 cm(2)) films. C1 [Lee, Seunghyun; Tang, Alvin; Wong, H. -S. Philip] Stanford Univ, Dept Elect Engn, Stanford, CA 94305 USA. [Lee, Seunghyun; Tang, Alvin; Wong, H. -S. Philip] Stanford Univ, Stanford SystemX Alliance, Stanford, CA 94305 USA. [Aloni, Shaul] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. RP Lee, S (reprint author), Stanford Univ, Dept Elect Engn, Stanford, CA 94305 USA. EM seansl@stanford.edu FU Stanford Initiative for Nanoscale Materials and Processes (INMP) affiliate program; Function Accelerated nanoMaterial Engineering (FAME) Center; one of six centers of Semiconductor Technology Advanced Research Network (STARnet); Semiconductor Research Corporation (SRC) program - Microelectronics Advanced Research Corporation (MARCO); Defense Advanced Research Projects Agency (DARPA); Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work is supported in part by the member companies of Stanford Initiative for Nanoscale Materials and Processes (INMP) affiliate program, and Function Accelerated nanoMaterial Engineering (FAME) Center, one of six centers of Semiconductor Technology Advanced Research Network (STARnet), a Semiconductor Research Corporation (SRC) program sponsored by Microelectronics Advanced Research Corporation (MARCO) and Defense Advanced Research Projects Agency (DARPA). 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 31 TC 11 Z9 11 U1 16 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 JAN PY 2016 VL 16 IS 1 BP 276 EP 281 DI 10.1021/acs.nanolett.5b03727 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 DB2FC UT WOS:000368322700044 PM 26698919 ER PT J AU Pham, T Fathalizadeh, A Shevitski, B Turner, S Aloni, S Zettl, A AF Thang Pham Fathalizadeh, Aidin Shevitski, Brian Turner, Sally Aloni, Shaul Zettl, Alex TI A Universal Wet-Chemistry Route to Metal Filling of Boron Nitride Nanotubes SO NANO LETTERS LA English DT Article DE Boron nitride nanotubes; metal filling; wet-chemistry; metal nanowires ID FILLED CARBON NANOTUBES; BN NANOTUBES; IN-SITU; NANOWIRES; NANORODS; TRANSPORT; OXIDATION; PARTICLES; PRESSURE; GROWTH AB We present a facile wet-chemistry method for efficient metal filling of the hollow inner cores of boron nitride nanotubes (BNNTs). The fillers conform to the cross-section of the tube cavity and extend in length from a few nm to hundreds of nm. The methodology is robust and is demonstrated for noble metals (Au, Pt, Pd, and Ag), transition metals (Co), and post-transition elements (In). Transmission electron microscopy and related electron spectroscopy confirm the composition and morphology of the filler nanoparticles. Up to 60% of BNNTs of a given preparation batch have some degree of metal encapsulation, and individual tubes can have up to 10% of their core volume filled during initial loading. The growth, movement, and fusing of metal nanoparticles within the BNNTs are also examined. C1 [Thang Pham; Fathalizadeh, Aidin; Shevitski, Brian; Turner, Sally; Zettl, Alex] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Thang Pham] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Turner, Sally] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Shevitski, Brian; Aloni, Shaul] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Zettl, Alex] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Thang Pham; Fathalizadeh, Aidin; Turner, Sally; Zettl, Alex] Univ Calif Berkeley, Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. [Thang Pham; Fathalizadeh, Aidin; Turner, Sally; Zettl, Alex] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Zettl, A (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. EM azettl@physics.berkeley.edu RI Zettl, Alex/O-4925-2016 OI Zettl, Alex/0000-0001-6330-136X FU Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy [DE-AC02-05CH11231]; Molecular Foundry at the Lawrence Berkeley National Laboratory [DE-AC02-05CH11231] FX This research was supported in part by the Director, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, within the sp-bonded Materials Program, which provided for the design, construction, and execution of the experiment; and by the Molecular Foundry at the Lawrence Berkeley National Laboratory, under Contract No. DE-AC02-05CH11231, which provided for STEM, EDS, and EELS characterization. NR 57 TC 4 Z9 4 U1 13 U2 57 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2016 VL 16 IS 1 BP 320 EP 325 DI 10.1021/acs.nanolett.5b03874 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 DB2FC UT WOS:000368322700050 PM 26707874 ER PT J AU Ming, WM Wang, ZF Zhou, M Yoon, M Liu, F AF Ming, Wenmei Wang, Z. F. Zhou, Miao Yoon, Mina Liu, Feng TI Formation of Ideal Rashba States on Layered Semiconductor Surfaces Steered by Strain Engineering SO NANO LETTERS LA English DT Article DE Ideal Rashba splitting; layered semiconductor substrate; heavy metal overlayer; strain; spin field transistor ID GAP; PHOTOEMISSION; SPECTROSCOPY AB Spin splitting of Rashba states in two-dimensional electron system provides a promising mechanism of spin manipulation for spintronics applications. However, Rashba states realized experimentally to date are often outnumbered by spin-degenerated substrate states at the same energy range, hindering their practical applications. Here, by density functional theory calculation, we show that Au one monolayer film deposition on a layered semiconductor surface beta-InSe(0001) can possess "ideal" Rashba states with large spin splitting, which are completely situated inside the large band gap of the substrate. The position of the Rashba bands can be tuned over a wide range with respect to the substrate band edges by experimentally accessible strain. Furthermore, our nonequilibrium Green's function transport calculation shows that this system may give rise to the long-sought strong current modulation when made into a device of Datta-Das transistor. Similar systems may be identified with other metal ultrathin films and layered semiconductor substrates to realize ideal Rashba states. C1 [Ming, Wenmei; Wang, Z. F.; Zhou, Miao; Liu, Feng] Univ Utah, Dept Mat Sci & Engn, Salt Lake City, UT 84112 USA. [Ming, Wenmei; Yoon, Mina] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Wang, Z. F.] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Peoples R China. [Zhou, Miao] Chongqing Univ, Coll Optoelect Engn, Educ Minist China, Key Lab Optoelect Technol & Syst, Chongqing 400044, Peoples R China. [Liu, Feng] Collaborat Innovat Ctr Quantum Matter, Beijing 100084, Peoples R China. RP Yoon, M (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. EM myoon@ornl.gov; fliu@eng.utah.edu RI Yoon, Mina/A-1965-2016 OI Yoon, Mina/0000-0002-1317-3301 FU NSF MRSEC [DMR-1121252]; DOE-BES [DE-FG02-04ER46148]; Laboratory Directed Research and Development Program; Center for Nanophase Materials Sciences of the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX The work at Utah was supported by NSF MRSEC (Grant DMR-1121252) (W.M., Z.F.) and DOE-BES (Grant DE-FG02-04ER46148) (M.Z. FL.); the work at Oak Ridge National Laboratory was supported by the Laboratory Directed Research and Development Program (W.M.) and by the Center for Nanophase Materials Sciences (M.Y.) of the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. We thank the CHPC at the University of Utah for providing the computing resources. This research used resources of the National Energy Research Scientific Computing Center, supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 45 TC 9 Z9 9 U1 15 U2 39 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2016 VL 16 IS 1 BP 404 EP 409 DI 10.1021/acs.nanolett.5b04005 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 DB2FC UT WOS:000368322700063 PM 26651374 ER PT J AU Liu, YP Tom, K Wang, X Huang, CM Yuan, HT Ding, H Ko, C Suh, J Pan, L Persson, KA Yao, J AF Liu, Yanping Tom, Kyle Wang, Xi Huang, Chunming Yuan, Hongtao Ding, Hong Ko, Changhyun Suh, Joonki Pan, Lawrence Persson, Kristin A. Yao, Jie TI Dynamic Control of Optical Response in Layered Metal Chalcogenide Nanoplates SO NANO LETTERS LA English DT Article DE Dynamic optical tuning; 2D materials; metal chalcogenides; ionic liquid gating ID TOPOLOGICAL INSULATOR BI2SE3; AUGMENTED-WAVE METHOD; IONIC LIQUID; TRANSITION; GRAPHENE; MOS2; TRANSPORT; FILMS; DICHALCOGENIDES; TRANSISTORS AB Tunable optical transitions in ultrathin layered 2-dimensional (2D) materials unveil the electronic structures of materials and provide exciting prospects for potential applications in optics and photonics. Here, we present our realization of dynamic optical modulation of layered metal chalcogenide nanoplates using ionic liquid (IL) gating over a wide spectral range. The IL gating significantly increased the tuning range of the Fermi level and, as a result, substantially altered the optical transitions in the nanoplates. Using heavily n-doped Bi2Se3 nanoplates, we substantially modulated the light transmission through the ultrathin layer. A tunable, high-transmission spectral window in the visible to near-infrared region has been observed due to simultaneous shifts of both the plasma edge and absorption edge of the material. On the other hand, optical response of multilayer MoSe2 flakes gated by IL has shown enhanced transmission in both positive and negative biases, which is consistent with their ambipolar electrical behavior. The electrically controlled optical property tuning in metal chalcogenide material systems provides new opportunities for potential applications, such as wide spectral range optical modulators, optical filters, and electrically controlled smart windows with extremely low material consumption. C1 [Liu, Yanping; Tom, Kyle; Wang, Xi; Huang, Chunming; Ko, Changhyun; Suh, Joonki; Pan, Lawrence; Persson, Kristin A.; Yao, Jie] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Tom, Kyle; Yao, Jie] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Ding, Hong; Persson, Kristin A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. [Yuan, Hongtao] Stanford Univ, Geballe Lab Adv Mat, Stanford, CA 94305 USA. [Yuan, Hongtao] SLAC Natl Accelerator Lab, Stanford Inst Mat & Energy Sci, Menlo Pk, CA 94025 USA. RP Yao, J (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. EM yaojie@berkeley.edu RI Yuan, Hongtao/C-9807-2012; Ko, Changhyun/E-1686-2011 FU Samsung Advanced Institute of Technology [037361-003]; Hellman Family Foundation; Department of Energy's Basic Energy Sciences program-the Materials Project [EDCBEE]; Office of Science of the U.S. Department of Energy [DEAC02-05CH11231] FX Y.L would like to thank Yu Ye for his useful discussions and also Jun Xiao, Sui Yang, Xingchen Quanwei Li, Hanyu Zhu, Qinglin Xia, and Zhigiang Niu for their experimental assistance. This work is supported by the Samsung Advanced Institute of Technology under the grant 037361-003, and the Hellman Family Foundation. Computational work was supported by the Department of Energy's Basic Energy Sciences program-the Materials Project-under Grant No. EDCBEE, and the Office of Science of the U.S. Department of Energy under Contract No. DEAC02-05CH11231. NR 54 TC 3 Z9 3 U1 10 U2 58 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2016 VL 16 IS 1 BP 488 EP 496 DI 10.1021/acs.nanolett.5b04140 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 DB2FC UT WOS:000368322700075 PM 26599063 ER PT J AU Paskiewicz, DM Sichel-Tissot, R Karapetrova, E Stan, L Fong, DD AF Paskiewicz, Deborah M. Sichel-Tissot, Rebecca Karapetrova, Evguenia Stan, Liliana Fong, Dillon D. TI Single-Crystalline SrRuO3 Nanomembranes: A Platform for Flexible Oxide Electronics SO NANO LETTERS LA English DT Article DE Nanomembrane; epitaxy; complex oxides; ferroelectric; single-crystals ID THIN-FILMS; PEROVSKITE OXIDES; THERMAL-EXPANSION; OXYGEN EVOLUTION; TRANSITION; PHYSICS; SILICON; HETEROSTRUCTURES; FUNCTIONALITIES; PRINCIPLES AB The field of oxide electronics has benefited from the wide spectrum of functionalities available to the ABO(3) perovskites, and researchers are now employing defect engineering in single crystalline heterostructures to tailor properties. However, bulk oxide single crystals are not conducive to many types of applications, particularly those requiring mechanical flexibility. Here, we demonstrate the realization of an all-oxide, single-crystalline nanomembrane heterostructure. With a surface-to-volume ratio of 2 x 10(7), the nanomembranes are fully flexible and can be readily transferred to other materials for handling purposes or for new materials integration schemes. Using in situ synchrotron X-ray scattering, we find that the nanomembranes can bond to other host substrates near room temperature and demonstrate coupling between surface reactivity and electromechanical properties in ferroelectric nanomembrane systems. The synthesis technique described here represents a significant advancement in materials integration and provides a new platform for the development of flexible oxide electronics. C1 [Paskiewicz, Deborah M.; Sichel-Tissot, Rebecca; Fong, Dillon D.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Karapetrova, Evguenia] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Stan, Liliana] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. RP Fong, DD (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. EM fong@anl.gov FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Argonne National Laboratory Director's Postdoctoral Fellowship Program FX We thank C. Schleputz, M. Highland, and J. Eastman for helpful discussions. This work was supported by U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division. Use of the Advanced Photon Source and the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. D.M.P. acknowledges support from the Argonne National Laboratory Director's Postdoctoral Fellowship Program. NR 59 TC 2 Z9 2 U1 17 U2 65 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2016 VL 16 IS 1 BP 534 EP 542 DI 10.1021/acs.nanolett.5b04176 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 DB2FC UT WOS:000368322700081 PM 26652204 ER PT J AU Gerber, LCH Frischmann, PD Fan, FY Doris, SE Qu, X Scheuermann, AM Persson, K Chiang, YM Helms, BA AF Gerber, Laura C. H. Frischmann, Peter D. Fan, Frank Y. Doris, Sean E. Qu, Xiaohui Scheuermann, Angelique M. Persson, Kristin Chiang, Yet-Ming Helms, Brett A. TI Three-Dimensional Growth of Li2S in Lithium-Sulfur Batteries Promoted by a Redox Mediator SO NANO LETTERS LA English DT Article DE Lithium-sulfur battery; redox mediator; electrodeposition; polysulfide; morphology; lithium sulfide ID RECHARGEABLE LI-O-2 BATTERIES; RAY-ABSORPTION SPECTROSCOPY; OXYGEN BATTERIES; AIR BATTERY; ENERGY-STORAGE; ORGANIC ELECTROLYTE; LIQUID ELECTROLYTE; CATHODE MATERIALS; CHARGE-TRANSPORT; LI/AIR BATTERIES AB During the discharge of a lithium-sulfur (Li-S) battery, an electronically insulating 2D layer of Li2S is electrodeposited onto the current collector. Once the current collector is enveloped, the overpotential of the cell increases, and its discharge is arrested, often before reaching the full capacity of the active material. Guided by a new computational platform known as the Electrolyte Genome, we advance and apply benzo[ghi]peryleneimide (BPI) as a redox mediator for the reduction of dissolved polysulfides to Li2S. With BPI present, we show that it is now possible to electrodeposit Li2S as porous, 3D deposits onto carbon current collectors during cell discharge. As a result, sulfur utilization improved 220% due to a 6-fold increase in Li2S formation. To understand the growth mechanism, electrodeposition of Li2S was carried out under both galvanostatic and potentiostatic control. The observed kinetics under potentiostatic control were modeled using modified Avrami phase transformation kinetics, which showed that BPI slows the impingement of insulating Li2S islands on carbon. Conceptually, the pairing of conductive carbons with BPI can be viewed as a vascular approach to the design of current collectors for energy storage devices: here, conductive carbon "arteries" dominate long-range electron transport, while BPI "capillaries" mediate short-range transport and electron transfer between the storage materials and the carbon electrode. C1 [Gerber, Laura C. H.; Frischmann, Peter D.; Doris, Sean E.; Scheuermann, Angelique M.; Helms, Brett A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Qu, Xiaohui; Persson, Kristin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. [Fan, Frank Y.; Chiang, Yet-Ming] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. [Doris, Sean E.; Scheuermann, Angelique M.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Persson, Kristin] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. RP Helms, BA (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, One Cyclotron Rd, Berkeley, CA 94720 USA. EM BAHelms@lbl.gov FU Joint Center for Energy Storage Research, an Energy Innovation Hub - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; Department of Defense through the National Defense Science AMP; Engineering Graduate Fellowship Program FX This work was supported by the Joint Center for Energy Storage Research, an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. Portions of the work-including BPI synthesis, characterization, and experimental validation as a redox mediator in Li-S cells-were carried out as a user project at the Molecular Foundry, which is supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under contract no. DE-AC02-05CH11231. 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. S.E.D. was supported by the Department of Defense through the National Defense Science & Engineering Graduate Fellowship Program. NR 69 TC 12 Z9 12 U1 39 U2 224 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2016 VL 16 IS 1 BP 549 EP 554 DI 10.1021/acs.nanolett.5b04189 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 DB2FC UT WOS:000368322700083 PM 26691496 ER PT J AU Guo, H Song, XH Zhuo, ZQ Hu, JT Liu, TC Duan, YD Zheng, JX Chen, ZH Yang, WL Amine, K Pan, F AF Guo, Hua Song, Xiaohe Zhuo, Zengqing Hu, Jiangtao Liu, Tongchao Duan, Yandong Zheng, Jiaxin Chen, Zonghai Yang, Wanli Amine, Khalil Pan, Feng TI Storage and Effective Migration of Li-Ion for Defected beta-LiFePO4 Phase Nanocrystals SO NANO LETTERS LA English DT Article DE beta-LiFePO4; disorder; activation; density functional theory; lithium migration passages ID RECHARGEABLE LITHIUM BATTERIES; CATHODE MATERIALS; LIFEPO4; TRANSITION; PRESSURE; DIFFUSION; FEPO4; CRYSTALLIZATION; TRANSFORMATION; PERFORMANCE AB Lithium iron phosphate, a widely used cathode material, crystallizes typically in olivine-type phase, alpha-LiFePO4 (alpha LFP). However, the new phase beta-LiFePO4 (beta LFP), which can be transformed from aLFP under high temperature and pressure, is originally almost electrochemically inactive with no capacity for Li-ion battery, because the Li-ions are stored in the tetrahedral [LiO4] with very high activation barrier for migration and the one-dimensional (1D) migration channels for Li-ion diffusion in alpha LFP disappear, while the Fe ions in the beta-phase are oriented similar to the 1D arrangement instead. In this work, using experimental studies combined with density functional theory calculations, we demonstrate that beta LFP can be activated with creation of effective paths of Li-ion migration by optimized disordering. Thus, the new phase of beta LFP cathode achieved a capacity of 128 mAh g(-1) at a rate of 0.1 C (1C = 170 mA g(-1)) with extraordinary cycling performance that 94.5% of the initial capacity retains after 1000 cycles at 1 C. The activation mechanism can be attributed to that the induced disorder (such as FeLiLiFe antisite defects, crystal distortion, and amorphous domains) creates new lithium migration passages, which free the captive stored lithium atoms and facilitate their intercalation/deintercalation from the cathode. Such materials activated by disorder are promising candidate cathodes for lithium batteries, and the related mechanism of storage and effective migration of Li-ions also provides new clues for future design of disordered-electrode materials with high capacity and high energy density. C1 [Guo, Hua; Song, Xiaohe; Zhuo, Zengqing; Hu, Jiangtao; Liu, Tongchao; Duan, Yandong; Zheng, Jiaxin; Amine, Khalil; Pan, Feng] Peking Univ, Shenzhen Grad Sch, Sch Adv Mat, Shenzhen 518055, Peoples R China. [Chen, Zonghai; Amine, Khalil] Argonne Natl Lab, Chem Sci & Engn Div, Electrochem Technol Program, Argonne, IL 60439 USA. [Zhuo, Zengqing; Yang, Wanli] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Zheng, JX (reprint author), Peking Univ, Shenzhen Grad Sch, Sch Adv Mat, Shenzhen 518055, Peoples R China. EM zhengjx@pkusz.edu.cn; panfeng@pkusz.edu.cn RI Yang, Wanli/D-7183-2011; Duan, Yandong/I-4206-2013 OI Yang, Wanli/0000-0003-0666-8063; FU Guangdong Innovation Team Project [2013N080]; ShenZhen Peacock Plan [KYPT20141016105435850]; Shenzhen Science and Technology Research Grant [ZDSY20130331145131323, JCYJ20140903101633318, JCYJ20140903101617271]; ShenZhen National Super Computing Center FX The research was financially supported by Guangdong Innovation Team Project (No. 2013N080), ShenZhen Peacock Plan (Grant KYPT20141016105435850), and Shenzhen Science and Technology Research Grant (Nos. ZDSY20130331145131323, JCYJ20140903101633318, and JCYJ20140903101617271). Additionally, we acknowledge the support of ShenZhen National Super Computing Center. NR 41 TC 9 Z9 9 U1 31 U2 111 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2016 VL 16 IS 1 BP 601 EP 608 DI 10.1021/acs.nanolett.5b04302 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 DB2FC UT WOS:000368322700092 PM 26632008 ER PT J AU Liu, Q Gao, MR Liu, YZ Okasinski, JS Ren, Y Sun, YG AF Liu, Qi Gao, Min-Rui Liu, Yuzi Okasinski, John S. Ren, Yang Sun, Yugang TI Quantifying the Nucleation and Growth Kinetics of Microwave Nanochemistry Enabled by in Situ High-Energy X-ray Scattering SO NANO LETTERS LA English DT Article DE Microwave nanochemistry; in situ high-energy X-ray diffraction; silver nanoparticles; first-order reaction kinetics; self-catalytic reaction kinetics ID SHAPE-CONTROLLED SYNTHESIS; UNIFORM SILVER NANOWIRES; ASSISTED SYNTHESIS; POLYOL SYNTHESIS; SUPERCRITICAL WATER; GREEN SYNTHESIS; NANOPARTICLES; NANOSTRUCTURES; NANOCRYSTALS; CHEMISTRY AB The fast reaction kinetics presented in the microwave synthesis of colloidal silver nanoparticles was quantitatively studied, for the first time, by integrating a microwave reactor with in situ X-ray diffraction at a high-energy synchrotron beamline. Comprehensive data analysis reveals two different types of reaction kinetics corresponding to the nucleation and growth of the Ag nanoparticles. The formation of seeds (nucleation) follows typical first-order reaction kinetics with activation energy of 20.34 kJ/mol, while the growth of seeds (growth) follows typical self-catalytic reaction kinetics. Varying the synthesis conditions indicates that the microwave colloidal chemistry is independent of concentration of surfactant. These discoveries reveal that the microwave synthesis of Ag nanoparticles proceeds with reaction kinetics significantly different from the synthesis present in conventional oil bath heating. The in situ X-ray diffraction technique reported in this work is promising to enable further understanding of crystalline nanomaterials formed through microwave synthesis. C1 [Liu, Qi; Gao, Min-Rui; Liu, Yuzi; Sun, Yugang] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. [Okasinski, John S.; Ren, Yang] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA. RP Sun, YG (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. EM ygsun@anl.gov RI Sun, Yugang /A-3683-2010; Liu, Yuzi/C-6849-2011 OI Sun, Yugang /0000-0001-6351-6977; FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. NR 45 TC 3 Z9 3 U1 5 U2 29 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2016 VL 16 IS 1 BP 715 EP 720 DI 10.1021/acs.nanolett.5b04541 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 DB2FC UT WOS:000368322700109 PM 26625184 ER PT J AU Ma, L Luo, XY Kropf, AJ Wen, JG Wang, XP Lee, S Myers, DJ Miller, D Wu, TP Lu, J Amine, K AF Ma, Lu Luo, Xiangyi Kropf, A. Jeremy Wen, Jianguo Wang, Xiaoping Lee, Sungsik Myers, Deborah J. Miller, Dean Wu, Tianpin Lu, Jun Amine, Khalil TI Insight into the Catalytic Mechanism of Bimetallic Platinum-Copper Core-Shell Nanostructures for Nonaqueous Oxygen Evolution Reactions SO NANO LETTERS LA English DT Article DE bimetallic catalysts; oxygen evolution reaction; X-ray absorption spectroscopy; nanostructures; alloys ID RECHARGEABLE LI-O-2 BATTERIES; LITHIUM-AIR BATTERIES; REDUCTION REACTION; ELECTROCATALYSTS; SURFACES; NANOPARTICLES; NANOCRYSTALS; REACTIVITY; PROGRESS; DESIGN AB The oxygen evolution reaction (OER) plays a critical role in multiple energy conversion and storage applications. However, its sluggish kinetics usually results in large voltage polarization and unnecessary energy loss. Therefore, designing efficient catalysts that could facilitate this process has become an emerging topic. Here, we present a unique Pt-Cu core-shell nanostructure for catalyzing the nonaqueous OER. The catalysts were systematically investigated with comprehensive spectroscopic techniques, and applied in nonaqueous Li-O-2 electrochemical cells, which exhibited dramatically reduced charging overpotential (<0.2 V). The superior performance is explained by the robust Cu(I) surface sites stabilized by the Pt core in the nanostructure. The insights into the catalytic mechanism of the unique Pt-Cu core-shell nanostructure gained in this work are expected to serve as a guide for future design of other nanostructured bimetallic OER catalysts. C1 [Ma, Lu; Lee, Sungsik; Wu, Tianpin] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA. [Luo, Xiangyi] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Kropf, A. Jeremy; Wang, Xiaoping; Myers, Deborah J.; Lu, Jun; Amine, Khalil] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Wen, Jianguo; Miller, Dean] Argonne Natl Lab, Ctr Nanoscale Mat, Ctr Electron Microscopy, Argonne, IL 60439 USA. RP Wu, TP (reprint author), Argonne Natl Lab, Xray Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM twu@aps.anl.gov; junlu@anl.gov; amine@anl.gov RI BM, MRCAT/G-7576-2011 FU U.S. Department of Energy under the Vehicle Technologies Office, Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE) [DE-AC0206CH11357]; U.S. Department of Energy; MRCAT; U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX This work was supported by the U.S. Department of Energy under Contract DE-AC0206CH11357 from the Vehicle Technologies Office, Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE). MRCAT operations are supported by the U.S. Department of Energy and the MRCAT member institutions. Use of the Advanced Photon Source and the Electron Microscopy Center, Center for Nanoscale Materials was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under contract No. DE-AC02-06CH11357. NR 37 TC 2 Z9 2 U1 31 U2 149 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2016 VL 16 IS 1 BP 781 EP 785 DI 10.1021/acs.nanolett.5b04794 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 DB2FC UT WOS:000368322700119 PM 26709945 ER PT J AU Sutter-Fella, CM Li, YB Amani, M Ager, JW Toma, FM Yablonovitch, E Sharp, ID Javey, A AF Sutter-Fella, Carolin M. Li, Yanbo Amani, Matin Ager, Joel W., III Toma, Francesca M. Yablonovitch, Eli Sharp, Ian D. Javey, Ali TI High Photoluminescence Quantum Yield in Band Gap Tunable Bromide Containing Mixed Halide Perovskites SO NANO LETTERS LA English DT Article DE Halide perovskite; wide band gap semiconductor; quantum yield; tandem device ID TANDEM SOLAR-CELL; EFFICIENCY; PERFORMANCE; CH3NH3PBI3; TRIHALIDE; EXCITONS; LENGTHS AB Hybrid organic inorganic halide perovskite based semiconductor materials are attractive for use in a wide range of optoelectronic devices because they combine the advantages of suitable optoelectronic attributes and simultaneously low-cost solution processability. Here, we present a two-step low-pressure vapor-assisted solution process to grow high quality homogeneous CH3NH3PbI3-xBrx perovskite films over the full band gap range of 1.6-2.3 eV. Photoluminescence light-in versus light-out characterization techniques are used to provide new insights into the optoelectronic properties of Br-containing hybrid organic inorganic perovskites as a function of optical carrier injection by employing pump-powers over a 6 orders of magnitude dynamic range. The internal luminescence quantum yield of wide band gap perovskites reaches impressive values up to 30%. This high quantum yield translates into substantial quasi-Fermi level splitting and high "luminescence or optically implied" open-circuit voltage. Most importantly, both attributes, high internal quantum yield and high optically implied open-circuit voltage, are demonstrated over the entire band gap range (1.6 eV <= E-g < 2.3 eV). These results establish the versatility of Br-containing perovskite semiconductors for a variety of applications and especially for the use as high-quality top cell in tandem photovoltaic devices in combination with industry dominant Si bottom cells. C1 [Sutter-Fella, Carolin M.; Amani, Matin; Yablonovitch, Eli; Javey, Ali] Univ Calif Berkeley, Elect Engn & Comp Sci, Berkeley, CA 94720 USA. [Sutter-Fella, Carolin M.; Amani, Matin; Ager, Joel W., III; Yablonovitch, Eli; Javey, Ali] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Li, Yanbo; Toma, Francesca M.; Sharp, Ian D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA. [Li, Yanbo; Toma, Francesca M.; Sharp, Ian D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Ager, Joel W., III] Univ Calif Berkeley, Mat Sci & Engn, Berkeley, CA 94720 USA. RP Sharp, ID (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA. EM idsharp@lbl.gov; ajavey@berkeley.edu RI Li, Yanbo/A-3461-2009; OI Li, Yanbo/0000-0002-3017-762X; Sutter-Fella, Carolin/0000-0002-7769-0869 FU Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division of the U.S. Department of Energy [DE-AC02-05CH11231]; Office of Science of the U.S. Department of Energy [DE-SC0004993]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; Swiss National Science Foundation [P2EZP2_155586] FX The optical characterization and quantum yield measurements were supported by the Electronic Materials program, funded 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. Perovskite process development, thin film synthesis, and structural characterization were performed at the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award Number DE-SC0004993. SEM/EDX measurements were performed at the Molecular Foundry, which is supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. C.M.S.-F. acknowledges financial support from the Swiss National Science Foundation (P2EZP2_155586). NR 51 TC 22 Z9 22 U1 17 U2 110 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2016 VL 16 IS 1 BP 800 EP 806 DI 10.1021/acs.nanolett.5b04884 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 DB2FC UT WOS:000368322700123 PM 26691065 ER PT J AU Pham, T Goldstein, AP Lewicki, JP Kucheyev, SO Wang, C Russell, TP Worsley, MA Woo, L Mickelson, W Zettl, A AF Pham, Thang Goldstein, Anna P. Lewicki, James P. Kucheyev, Sergei O. Wang, Cheng Russell, Thomas P. Worsley, Marcus A. Woo, Leta Mickelson, William Zettl, Alex TI Nanoscale structure and superhydrophobicity of sp(2)-bonded boron nitride aerogels (vol 7, pg 10449, 2015) SO NANOSCALE LA English DT Correction C1 [Pham, Thang; Goldstein, Anna P.; Mickelson, William; Zettl, Alex] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Pham, Thang] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Pham, Thang; Mickelson, William; Zettl, Alex] Univ Calif Berkeley, Ctr Integrated Nanomech Syst, Berkeley, CA 94720 USA. [Pham, Thang; Goldstein, Anna P.; Zettl, Alex] Univ Calif Berkeley, Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. [Pham, Thang; Goldstein, Anna P.; Zettl, Alex] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Goldstein, Anna P.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Lewicki, James P.; Kucheyev, Sergei O.; Worsley, Marcus A.; Woo, Leta] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 94550 USA. [Wang, Cheng] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Russell, Thomas P.] Univ Massachusetts, Conte Polymer Res Ctr, Dept Polymer Sci & Engn, Amherst, MA 01003 USA. [Russell, Thomas P.; Zettl, Alex] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Zettl, A (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. EM azettl@berkeley.edu RI Zettl, Alex/O-4925-2016 OI Zettl, Alex/0000-0001-6330-136X NR 1 TC 0 Z9 0 U1 6 U2 19 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2016 VL 8 IS 3 BP 1705 EP 1705 DI 10.1039/c5nr90227d PG 1 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DA8FJ UT WOS:000368040200057 PM 26676371 ER PT J AU Abrams, T Jaworski, MA Chen, M Carter, EA Kaita, R Stotler, DP De Temmerman, G Morgan, TW van den Berg, MA van der Meiden, HJ AF Abrams, T. Jaworski, M. A. Chen, M. Carter, E. A. Kaita, R. Stotler, D. P. De Temmerman, G. Morgan, T. W. van den Berg, M. A. van der Meiden, H. J. TI Suppressed gross erosion of high-temperature lithium via rapid deuterium implantation SO NUCLEAR FUSION LA English DT Article DE lithium; lithium sputtering; ion implantation; Magnum-PSI; liquid metals; deuterium retention ID LIQUID LITHIUM; DYNAMICS; BOMBARDMENT; SIMULATION; COATINGS; PT(111) AB Lithium-coated high-Z substrates are planned for use in the NSTX-U divertor and are a candidate plasma facing component (PFC) for reactors, but it remains necessary to characterize the gross Li erosion rate under high plasma fluxes (>10(23) m(-2) s(-1)), typical for the divertor region. In this work, a realistic model for the compositional evolution of a Li/D layer is developed that incorporates first principles molecular dynamics (MD) simulations of D diffusion in liquid Li. Predictions of Li erosion from a mixed Li/D material are also developed that include formation of lithium deuteride (LiD). The erosion rate of Li from LiD is predicted to be significantly lower than from pure Li. This prediction is tested in the Magnum-PSI linear plasma device at ion fluxes of 10(23)-10(24) m(-2) s(-1) and Li surface temperatures. 800 degrees C. Li/LiD coatings ranging in thickness from 0.2 to 500 mu m are studied. The dynamic D/Li concentrations are inferred via diffusion simulations. The pure Li erosion rate remains greater than Langmuir Law evaporation, as expected. For mixed-material Li/LiD surfaces, the erosion rates are reduced, in good agreement with modelling in almost all cases. These results imply that the temperature limit for a Li-coated PFC may be significantly higher than previously imagined. C1 [Abrams, T.; Jaworski, M. A.; Kaita, R.; Stotler, D. P.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Chen, M.; Carter, E. A.] Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA. [De Temmerman, G.; Morgan, T. W.; van den Berg, M. A.; van der Meiden, H. J.] DIFFER Dutch Inst Fundamental Energy Res, FOM Inst, Trilateral Euregio Cluster, Associate EURATOM FOM, NL-3430 BE Nieuwegein, Netherlands. RP Abrams, T (reprint author), Oak Ridge Inst Sci & Educ, Oak Ridge, TN 37830 USA. EM abramst@fusion.gat.com RI Morgan, Thomas/B-3789-2017; Chen, Mohan/F-4621-2017 OI Morgan, Thomas/0000-0002-5066-015X; Chen, Mohan/0000-0002-8071-5633 FU US DOE [DE-AC02-09CH11466]; US DOE Fusion Energy Sciences Fellowship; Stichting voor Fundamenteel Onderzoek der Materie (FOM) - Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO) FX This work was supported by US DOE contract DE-AC02-09CH11466 and the US DOE Fusion Energy Sciences Fellowship. FOM authors are supported by the Stichting voor Fundamenteel Onderzoek der Materie (FOM), which is financially supported by the Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO). NR 38 TC 2 Z9 2 U1 2 U2 13 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN 1 PY 2016 VL 56 IS 1 AR 016022 DI 10.1088/0029-5515/56/1/016022 PG 10 WC Physics, Fluids & Plasmas SC Physics GA DA6SB UT WOS:000367934400027 ER PT J AU Bertelli, N Jaeger, EF Hosea, JC Phillips, CK Berry, L Bonoli, PT Gerhardt, SP Green, D LeBlanc, B Perkins, RJ Qin, CM Pinsker, RI Prater, R Ryan, PM Taylor, G Valeo, EJ Wilson, JR Wright, JC Zhang, XJ AF Bertelli, N. Jaeger, E. F. Hosea, J. C. Phillips, C. K. Berry, L. Bonoli, P. T. Gerhardt, S. P. Green, D. LeBlanc, B. Perkins, R. J. Qin, C. M. Pinsker, R. I. Prater, R. Ryan, P. M. Taylor, G. Valeo, E. J. Wilson, J. R. Wright, J. C. Zhang, X. J. TI Full wave simulations of fast wave efficiency and power losses in the scrape-off layer of tokamak plasmas in mid/high harmonic and minority heating regimes SO NUCLEAR FUSION LA English DT Article DE fast wave; heating losses; scrape-off layer; HHFW; ICRH; SOL; power losses ID ALCATOR C-MOD; DIII-D TOKAMAK; NSTX; PERFORMANCE; DEVICE AB Several experiments on different machines and in different fast wave (FW) heating regimes, such as hydrogen minority heating and high harmonic fast waves (HHFW), have found strong interaction between radio-frequency (RF) waves and the scrape-off layer (SOL) region. This paper examines the propagation and the power loss in the SOL by using the full wave code AORSA, in which the edge plasma beyond the last closed flux surface (LCFS) is included in the solution domain and a collisional damping parameter is used as a proxy to represent the real, and most likely nonlinear, damping processes. 2D and 3D AORSA results for the National Spherical Torus eXperiment (NSTX) have shown a strong transition to higher SOL power losses (driven by the RF field) when the FW cut-off is removed from in front of the antenna by increasing the edge density. Here, full wave simulations have been extended for 'conventional' tokamaks with higher aspect ratios, such as the DIII-D, Alcator C-Mod, and EAST devices. DIII-D results in HHFW regime show similar behavior found in NSTX and NSTX-U, consistent with previous DIII-D experimental observations. In contrast, a different behavior has been found for C-Mod and EAST, which operate in the minority heating regime. C1 [Bertelli, N.; Hosea, J. C.; Phillips, C. K.; Gerhardt, S. P.; LeBlanc, B.; Perkins, R. J.; Taylor, G.; Valeo, E. J.; Wilson, J. R.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Jaeger, E. F.] XCEL Engn Inc, Oak Ridge, TN 37830 USA. [Berry, L.; Green, D.; Ryan, P. M.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Bonoli, P. T.; Wright, J. C.] MIT, Plasma Sci & Fus Ctr, Cambridge, MA 02139 USA. [Qin, C. M.; Zhang, X. J.] Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China. [Pinsker, R. I.; Prater, R.] Gen Atom Co, San Diego, CA 92186 USA. RP Bertelli, N (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM nbertell@pppl.gov FU U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences [DE-FC02-01ER54648, DE-AC02-09CH11466, DE-AC05-00OR22725, DE-AC02-05CH11231] FX This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences under contract numbers DE-FC02-01ER54648, DE-AC02-09CH11466, DE-AC05-00OR22725, and DE-AC02-05CH11231. NR 35 TC 1 Z9 1 U1 2 U2 7 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN 1 PY 2016 VL 56 IS 1 AR 016019 DI 10.1088/0029-5515/56/1/016019 PG 10 WC Physics, Fluids & Plasmas SC Physics GA DA6SB UT WOS:000367934400024 ER PT J AU Chen, M Abrams, T Jaworski, MA Carter, EA AF Chen, Mohan Abrams, T. Jaworski, M. A. Carter, Emily A. TI Rock-salt structure lithium deuteride formation in liquid lithium with high-concentrations of deuterium: a first-principles molecular dynamics study SO NUCLEAR FUSION LA English DT Article DE liquid lithium; lithium deuteride; diffusivity; phase transition; nucleation; molecular dynamics; density funtional theory ID GENERALIZED GRADIENT APPROXIMATION; EMBEDDED-ATOM METHOD; MOLTEN LITHIUM; ALKALI-METALS; ELECTRON-GAS; TEMPERATURE; PRESSURE; HYDROGEN; DENSITY; SYSTEMS AB Because of lithium's possible use as a first wall material in a fusion reactor, a fundamental understanding of the interactions between liquid lithium (Li) and deuterium (D) is important. We predict structural and dynamical properties of liquid Li samples with high concentrations of D, as derived from first-principles molecular dynamics simulations. Liquid Li samples with four concentrations of inserted D atoms (LiD beta, beta = 0.25, 0.50, 0.75, and 1.00) are studied at temperatures ranging from 470 to 1143 K. Densities, diffusivities, pair distribution functions, bond angle distribution functions, geometries, and charge transfer between Li and D atoms are calculated and analyzed. The analysis suggests liquid-solid phase transitions can occur at some concentrations and temperatures, forming rock-salt LiD within liquid Li. We also observe formation of some D-2 molecules at high D concentrations. C1 [Chen, Mohan; Carter, Emily A.] Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA. [Abrams, T.; Jaworski, M. A.] Princeton Plasma Phys Lab, Princeton, NJ 08544 USA. [Carter, Emily A.] Princeton Univ, Andlinger Ctr Energy & Environm, Princeton, NJ 08544 USA. [Carter, Emily A.] Princeton Univ, Program Appl & Computat Math, Princeton, NJ 08544 USA. RP Chen, M (reprint author), Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA. EM eac@princeton.edu RI Chen, Mohan/F-4621-2017 OI Chen, Mohan/0000-0002-8071-5633 FU Office of Fusion Energy Sciences, U.S. Department of Energy [DE-SC0008598] FX The authors are grateful for discussions with Prof. A.Z. Panagiotopoulos, Prof. P.G. Debenedetti, and Dr. F.H. Stillinger. The authors thank Ms. N. Baughman and Mr. W.C. Witt for help with editing this manuscript. This work was supported by the Office of Fusion Energy Sciences, U.S. Department of Energy under Award DE-SC0008598. All computations were performed at the Terascale Infrastructure for Groundbreaking Research in Science and Engineering (TIGRESS) high performance computing center at Princeton University. NR 56 TC 1 Z9 1 U1 3 U2 14 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN 1 PY 2016 VL 56 IS 1 AR 016020 DI 10.1088/0029-5515/56/1/016020 PG 13 WC Physics, Fluids & Plasmas SC Physics GA DA6SB UT WOS:000367934400025 ER PT J AU Ding, R Stangeby, PC Rudakov, DL Elder, JD Tskhakaya, D Wampler, WR Kirschner, A McLean, AG Guo, HY Chan, VS Snyder, PB AF Ding, R. Stangeby, P. C. Rudakov, D. L. Elder, J. D. Tskhakaya, D. Wampler, W. R. Kirschner, A. McLean, A. G. Guo, H. Y. Chan, V. S. Snyder, P. B. TI Simulation of gross and net erosion of high-Z materials in the DIII-D divertor SO NUCLEAR FUSION LA English DT Article DE erosion; redeposition; high-Z material ID PLASMA-WALL TRANSITION; MAGNETIC-FIELD; TUNGSTEN; CODE; MOLYBDENUM; TRANSPORT; DEVICES; CARBON; ITER AB The three-dimensional Monte Carlo code ERO has been used to simulate dedicated DIII-D experiments in which Mo and W samples with different sizes were exposed to controlled and well-diagnosed divertor plasma conditions to measure the gross and net erosion rates. Experimentally, the net erosion rate is significantly reduced due to the high local redeposition probability of eroded high-Z materials, which according to the modelling is mainly controlled by the electric field and plasma density within the Chodura sheath. Similar redeposition ratios were obtained from ERO modelling with three different sheath models for small angles between the magnetic field and the material surface, mainly because of their similar mean ionization lengths. The modelled redeposition ratios are close to the measured value. Decreasing the potential drop across the sheath can suppress both gross and net erosion because sputtering yield is decreased due to lower incident energy while the redeposition ratio is not reduced owing to the higher electron density in the Chodura sheath. Taking into account material mixing in the ERO surface model, the net erosion rate of high-Z materials is shown to be strongly dependent on the carbon impurity concentration in the background plasma; higher carbon concentration can suppress net erosion. The principal experimental results such as net erosion rate and profile and redeposition ratio are well reproduced by the ERO simulations. C1 [Ding, R.; Guo, H. Y.; Chan, V. S.; Snyder, P. B.] Gen Atom Co, San Diego, CA 92186 USA. [Ding, R.; Guo, H. Y.] Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Anhui, Peoples R China. [Ding, R.] Oak Ridge Associated Univ, Oak Ridge, TN 37831 USA. [Stangeby, P. C.; Elder, J. D.] Univ Toronto, Inst Aerosp Studies, Toronto, ON M3H 5T6, Canada. [Rudakov, D. L.] Univ Calif San Diego, La Jolla, CA 92093 USA. [Tskhakaya, D.] TU Wien, Inst Appl Phys, Fus OAW, A-1040 Vienna, Austria. [Tskhakaya, D.] Univ Innsbruck, Inst Theoret Phys, A-6020 Innsbruck, Austria. [Wampler, W. R.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Kirschner, A.] Forschungszentrum Julich, Inst Energy & Climate Res Plasma Phys, D-52425 Julich, Germany. [McLean, A. G.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Ding, R (reprint author), Gen Atom Co, POB 85608, San Diego, CA 92186 USA. EM rding@ipp.ac.cn FU US Department of Energy, Office of Science, Office of Fusion Energy Sciences; US Department of Energy Office of Advanced Scientific Computing Research [DE-FC02-04ER54698, DE-FG02-07ER54917, DE-AC52-07NA27344]; US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; National Magnetic Confinement Fusion Science Program of China [2013GB107004]; National Natural Science Foundation of China [11375010]; Sino-German Center for Research Promotion [GZ769]; [FWF P26544-N27] FX This material is based upon work supported by the US Department of Energy, Office of Science, Office of Fusion Energy Sciences and Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) project on Plasma-Surface Interactions, using the DIII-D National Fusion Facility, a DOE Office of Science user facility, under Awards DE-FC02-04ER54698, DE-FG02-07ER54917, and DE-AC52-07NA27344. DIII-D data shown in this paper can be obtained in digital format by following the links at https://fusion.gat.com/global/D3D_DMP. 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. The first author acknowledges the supports by the National Magnetic Confinement Fusion Science Program of China under contract Nos 2013GB107004, the National Natural Science Foundation of China under Contract Nos 11375010, and the Sino-German Center for Research Promotion under Contract No GZ769. D. Tskhakaya acknowledges the support by the project FWF P26544-N27. NR 31 TC 2 Z9 2 U1 5 U2 17 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN 1 PY 2016 VL 56 IS 1 AR 016021 DI 10.1088/0029-5515/56/1/016021 PG 10 WC Physics, Fluids & Plasmas SC Physics GA DA6SB UT WOS:000367934400026 ER PT J AU Howard, NT Holland, C White, AE Greenwald, M Candy, J AF Howard, N. T. Holland, C. White, A. E. Greenwald, M. Candy, J. TI Multi-scale gyrokinetic simulation of tokamak plasmas: enhanced heat loss due to cross-scale coupling of plasma turbulence SO NUCLEAR FUSION LA English DT Article DE gyrokinetics; plasma turbulence; validation; multi-scale; multiscale ID ELECTRON-TEMPERATURE-GRADIENT; ZONAL FLOWS; TRANSPORT; CONFINEMENT AB The transport of heat in laboratory and astrophysical plasmas is dominated by the complex nonlinear dynamics of plasma turbulence. In magnetically confined plasmas used for fusion energy research, turbulence is responsible for cross-field transport that limits the performance of tokamak reactors. We report a set of novel gyrokinetic simulations that capture ion and electron-scale turbulence simultaneously, revealing the dynamics of cross-scale energy transfer and zonal flow modification that give rise to heat losses. Multi-scale simulations are required to match experimental ion and electron heat fluxes and electron profile stiffness, establishing the applicability of the newly discovered physics to experiment. Importantly, these results provide a likely explanation for the loss of electron heat from tokamak plasmas, the 'great unsolved problem' (Bachelor et al (2007 Plasma Sci. Technol. 9 312-87)) in plasma turbulence and the projected dominant loss channel in ITER. C1 [Howard, N. T.] Oak Ridge Inst Sci Educ, Oak Ridge, TN 37831 USA. [Holland, C.] Univ Calif San Diego, La Jolla, CA 92093 USA. [White, A. E.; Greenwald, M.] MIT, Cambridge, MA 02139 USA. [Candy, J.] Gen Atom, San Diego, CA 92121 USA. RP Howard, NT (reprint author), Oak Ridge Inst Sci Educ, Oak Ridge, TN 37831 USA. EM nthoward@psfc.mit.edu FU DOE [DE-FC02-99ER54512-CMOD]; Office of Science of the US Department of Energy [DE-AC02-05CH11231] FX This work was supported by DOE contract - DE-FC02-99ER54512-CMOD and in part by an appointment to the US DOE Fusion Energy Postdoctoral Research Program administered by ORISE. Simulations were carried out at the National Energy Research Scientific Computing Center, supported by the Office of Science of the US Department of Energy under contract number DE-AC02-05CH11231 and as part of research for the Center for Simulation of Plasma Microturbulence (CSPM). NR 44 TC 12 Z9 12 U1 5 U2 9 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN 1 PY 2016 VL 56 IS 1 AR 014004 DI 10.1088/0029-5515/56/1/014004 PG 7 WC Physics, Fluids & Plasmas SC Physics GA DA6SB UT WOS:000367934400005 ER PT J AU King, JD Strait, EJ Ferraro, NM Hanson, JM Haskey, SR Lanctot, MJ Liu, YQ Logan, N Paz-Soldan, C Shiraki, D Turnbull, AD AF King, J. D. Strait, E. J. Ferraro, N. M. Hanson, J. M. Haskey, S. R. Lanctot, M. J. Liu, Y. Q. Logan, N. Paz-Soldan, C. Shiraki, D. Turnbull, A. D. TI Landau resonant modification of multiple kink mode contributions to 3D tokamak equilibria SO NUCLEAR FUSION LA English DT Article DE tokamaks; equilibrium; magnetohydrodynamics; kinks; kinetic effects ID PLASMAS AB Detailed measurements of the plasma's response to applied magnetic perturbations provide experimental evidence that the form of three-dimensional (3D) tokamak equilibria, with toroidal mode number n = 1, is determined by multiple stable kink modes at high-pressure. For pressures greater than the ideal magnetohydrodynamic (MHD) stability limit, as calculated without a stabilizing wall, the 3D structure transitions in a way that is qualitatively predicted by an extended MHD model that includes kinetic wave-particle interactions. These changes in poloidal mode structure are correlated with the proximity of rotation profiles to thermal ion bounce and the precession drift frequencies suggesting that these kinetic resonances are modifying the relative amplitudes of the stable modes. These results imply that each kink may eventually be independently controlled. C1 [King, J. D.; Strait, E. J.; Ferraro, N. M.; Lanctot, M. J.; Paz-Soldan, C.; Turnbull, A. D.] Gen Atom, San Diego, CA 92186 USA. [Hanson, J. M.] Columbia Univ, New York, NY 10027 USA. [Haskey, S. R.] Australian Natl Univ, Res Sch Phys Sci & Engn, Plasma Res Lab, Canberra, ACT 0200, Australia. [Liu, Y. Q.] Culham Sci Ctr, Culham Ctr Fus Energy, Abingdon OX14 3DB, Oxon, England. [Logan, N.] Princeton Plasma Phys Lab, Princeton, NJ 08540 USA. [Shiraki, D.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP King, JD (reprint author), Gen Atom, San Diego, CA 92186 USA. EM josh.king@science.doe.gov RI Lanctot, Matthew J/O-4979-2016 OI Lanctot, Matthew J/0000-0002-7396-3372 FU US Department of Energy, Office of Science, Office of Fusion Energy Sciences [DE-FC02-04ER54698, DE-FG02-04ER54761, DE-AC02-09CH11466, DE-AC05-00OR23100] FX This material is based upon work supported by the US Department of Energy, Office of Science, Office of Fusion Energy Sciences, using the DIII-D National Fusion Facility, a DOE Office of Science user facility, under Awards DE-FC02-04ER54698, DE-FG02-04ER54761, DE-AC02-09CH11466, and DE-AC05-00OR23100. DIII-D data shown in this paper can be obtained in digital format by following the links at https://fusion.gat.com/global/D3D_DMP. The authors wish to thank Z. Wang and F. Turco for their MARS-F/K support. NR 29 TC 1 Z9 1 U1 1 U2 7 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN 1 PY 2016 VL 56 IS 1 AR 014003 DI 10.1088/0029-5515/56/1/014003 PG 5 WC Physics, Fluids & Plasmas SC Physics GA DA6SB UT WOS:000367934400004 ER PT J AU Peebles, J McGuffey, C Krauland, CM Jarrott, LC Sorokovikova, A Wei, MS Park, J Chen, H McLean, HS Wagner, C Spinks, M Gaul, EW Dyer, G Hegelich, BM Martinez, M Donovan, M Ditmire, T Krasheninnikovand, SI Beg, FN AF Peebles, J. McGuffey, C. Krauland, C. M. Jarrott, L. C. Sorokovikova, A. Wei, M. S. Park, J. Chen, H. McLean, H. S. Wagner, C. Spinks, M. Gaul, E. W. Dyer, G. Hegelich, B. M. Martinez, M. Donovan, M. Ditmire, T. Krasheninnikovand, S. I. Beg, F. N. TI Impact of pre-plasma on fast electron generation and transport from short pulse, high intensity lasers SO NUCLEAR FUSION LA English DT Article DE laser plasma interaction; inertial confinement fusion; pre-plasma ID ABSORPTION; IGNITION; LIGHT AB Previous experiments and modeling examining the impact of an underdense, pre-formed plasma in laser-plasma interactions have shown that the fast electrons are generated with energies higher than predicted by ponderomotive scaling [4, 3-14]. We report on experiments using the Texas Petawatt high intensity (150 fs, 1.5 x 10(20) W cm(-2)) laser pulse, which were conducted to examine the mechanism for accelerating these high energy electrons. These experiments gauge the impact a controlled low density pre-formed plasma has on electron generation with a shorter time scale than previous experiments, 150-180 fs. Electron temperatures measured via magnetic spectrometer on experiment were found to be independent of preformed plasma. Supplemental computational results using 1D PIC simulations predict that super-ponderomotive electrons are generated inside a potential well in the pre-plasma [1]. However, while the potential well is established around 150 fs, the electrons require at least an additional 50 fs to be trapped and heated inside it. C1 [Peebles, J.; McGuffey, C.; Krauland, C. M.; Jarrott, L. C.; Sorokovikova, A.; Krasheninnikovand, S. I.; Beg, F. N.] Univ Calif San Diego, Energy Res Ctr, San Diego, CA 92093 USA. [Wei, M. S.] Gen Atom, San Diego, CA 92121 USA. [Park, J.; Chen, H.; McLean, H. S.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Wagner, C.; Spinks, M.; Gaul, E. W.; Dyer, G.; Hegelich, B. M.; Martinez, M.; Donovan, M.; Ditmire, T.] Univ Texas Austin, Dept Phys, Austin, TX 78712 USA. RP Peebles, J (reprint author), Univ Calif San Diego, Energy Res Ctr, San Diego, CA 92093 USA. OI Peebles, Jonathan/0000-0001-6488-3277 NR 30 TC 2 Z9 2 U1 5 U2 23 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN 1 PY 2016 VL 56 IS 1 AR 016007 DI 10.1088/0029-5515/56/1/016007 PG 7 WC Physics, Fluids & Plasmas SC Physics GA DA6SB UT WOS:000367934400012 ER PT J AU Petty, CC Kinsey, JE Holcomb, CT DeBoo, JC Doyle, EJ Ferron, JR Garofalo, AM Hyatt, AW Jackson, GL Luce, TC Murakami, M Politzer, PA Reimerdes, H AF Petty, C. C. Kinsey, J. E. Holcomb, C. T. DeBoo, J. C. Doyle, E. J. Ferron, J. R. Garofalo, A. M. Hyatt, A. W. Jackson, G. L. Luce, T. C. Murakami, M. Politzer, P. A. Reimerdes, H. TI High-beta, steady-state hybrid scenario on DIII-D SO NUCLEAR FUSION LA English DT Article DE steady state tokamak; hybrid; advanced tokamak ID CYCLOTRON CURRENT DRIVE; HIGH-PERFORMANCE DISCHARGES; INTERNAL TRANSPORT BARRIER; NEOCLASSICAL TEARING MODE; FUSION POWER-PLANT; ASDEX UPGRADE; D TOKAMAK; BOOTSTRAP CURRENT; COMPLETE SUPPRESSION; IGNITION TOKAMAK AB The potential of the hybrid scenario (first developed as an advanced inductive scenario for high fluence) as a regime for high-beta, steady-state plasmas is demonstrated on the DIII-D tokamak. These experiments show that the beneficial characteristics of hybrids, namely safety factor >= 1 with low central magnetic shear, high stability limits and excellent confinement, are maintained when strong central current drive (electron cyclotron and neutral beam) is applied to increase the calculated non-inductive fraction to approximate to 100% (approximate to 50% bootstrap current). The best discharges achieve normalized beta of 3.4, IPB98(y,2) confinement factor of 1.4, surface loop voltage of 0.01 V, and nearly equal electron and ion temperatures at low collisionality. A 0D physics model shows that steady-state hybrid operation with Q(fus) similar to 5 is feasible in FDF and ITER. The advantage of the hybrid scenario as an advanced tokamak regime is that the external current drive can be deposited near the plasma axis where the efficiency is high; additionally, good alignment between the current drive and plasma current profiles is not necessary as the poloidal magnetic flux pumping self-organizes the current density profile in hybrids with an m/n = 3/2 tearing mode. C1 [Petty, C. C.; DeBoo, J. C.; Ferron, J. R.; Garofalo, A. M.; Hyatt, A. W.; Jackson, G. L.; Luce, T. C.; Politzer, P. A.] Gen Atom Co, San Diego, CA 92186 USA. [Kinsey, J. E.] CompX, Del Mar, CA USA. [Holcomb, C. T.] Lawrence Livermore Natl Lab, Livermore, CA USA. [Doyle, E. J.] Univ Calif Los Angeles, Los Angeles, CA USA. [Murakami, M.] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Reimerdes, H.] Ctr Rech Phys Plasmas, Lausanne, Switzerland. RP Petty, CC (reprint author), Gen Atom Co, POB 85608, San Diego, CA 92186 USA. EM petty@fusion.gat.com FU US Department of Energy, Office of Science, Office of Fusion Energy Sciences [DE-FC02-04ER54698, DE-AC52-07NA27344, DE-FG02-08ER54984, DE-AC05-00OR22725, DE-FG02-04ER54761] FX This material is based upon work supported by the US Department of Energy, Office of Science, Office of Fusion Energy Sciences, using the DIII-D National Fusion Facility, a DOE Office of Science user facility, under Awards DE-FC02-04ER54698, DE-AC52-07NA27344, DE-FG02-08ER54984, DE-AC05-00OR22725, and DE-FG02-04ER54761. DIII-D data shown in this paper can be obtained in digital format by following the links at https://fusion.gat.com/global/D3D_DMP. NR 97 TC 2 Z9 2 U1 1 U2 10 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN 1 PY 2016 VL 56 IS 1 AR 016016 DI 10.1088/0029-5515/56/1/016016 PG 16 WC Physics, Fluids & Plasmas SC Physics GA DA6SB UT WOS:000367934400021 ER PT J AU Qin, H Liu, J Xiao, JY Zhang, RL He, Y Wang, YL Sun, YJ Burby, JW Ellison, L Zhou, Y AF Qin, Hong Liu, Jian Xiao, Jianyuan Zhang, Ruili He, Yang Wang, Yulei Sun, Yajuan Burby, Joshua W. Ellison, Leland Zhou, Yao TI Canonical symplectic particle-in-cell method for long-term large-scale simulations of the Vlasov-Maxwell equations SO NUCLEAR FUSION LA English DT Article DE particle-in-cell simulations; Vlasov-Maxwell equations; canonical symplectic algorithm ID CONTINUOUS HAMILTONIAN SYSTEM; INTEGRATION; ALGORITHMS AB Particle-in-cell (PIC) simulation is the most important numerical tool in plasma physics. However, its long-term accuracy has not been established. To overcome this difficulty, we developed a canonical symplectic PIC method for the Vlasov-Maxwell system by discretising its canonical Poisson bracket. A fast local algorithm to solve the symplectic implicit time advance is discovered without root searching or global matrix inversion, enabling applications of the proposed method to very large-scale plasma simulations with many, e.g. 10(9), degrees of freedom. The long-term accuracy and fidelity of the algorithm enables us to numerically confirm Mouhot and Villani's theory and conjecture on nonlinear Landau damping over several orders of magnitude using the PIC method, and to calculate the nonlinear evolution of the reflectivity during the mode conversion process from extraordinary waves to Bernstein waves. C1 [Qin, Hong; Liu, Jian; Xiao, Jianyuan; Zhang, Ruili; He, Yang; Wang, Yulei] Univ Sci & Technol China, Sch Nucl Sci & Technol, Hefei 230026, Anhui, Peoples R China. [Qin, Hong; Liu, Jian; Xiao, Jianyuan; Zhang, Ruili; He, Yang; Wang, Yulei] Univ Sci & Technol China, Dept Modern Phys, Hefei 230026, Anhui, Peoples R China. [Qin, Hong; Burby, Joshua W.; Ellison, Leland; Zhou, Yao] Princeton Univ, Plasma Phys Lab, Princeton, NJ 08543 USA. [Liu, Jian; Xiao, Jianyuan; Zhang, Ruili; Wang, Yulei] Chinese Acad Sci, Key Lab Geospace Environm, Hefei 230026, Anhui, Peoples R China. [Sun, Yajuan] Chinese Acad Sci, Acad Math & Syst Sci, LSEC, Beijing 100190, Peoples R China. RP Qin, H (reprint author), Univ Sci & Technol China, Sch Nucl Sci & Technol, Hefei 230026, Anhui, Peoples R China. EM hongqin@ustc.edu.cn FU ITER-China Program [2015GB111003, 2014GB124005, 2013GB111000]; JSPS-NRF-NSFC A3 Foresight Program in the field of Plasma Physics [NSFC-11261140328]; CAS Program for Interdisciplinary Collaboration Team; Geo-Algorithmic Plasma Simulator (GAPS) project; US Department of Energy [DE-AC02-09CH11466] FX This research is supported by the ITER-China Program (2015GB111003, 2014GB124005, 2013GB111000), the JSPS-NRF-NSFC A3 Foresight Program in the field of Plasma Physics (NSFC-11261140328), the CAS Program for Interdisciplinary Collaboration Team, the Geo-Algorithmic Plasma Simulator (GAPS) project and the US Department of Energy (DE-AC02-09CH11466). NR 37 TC 0 Z9 0 U1 6 U2 23 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN 1 PY 2016 VL 56 IS 1 AR 014001 DI 10.1088/0029-5515/56/1/014001 PG 7 WC Physics, Fluids & Plasmas SC Physics GA DA6SB UT WOS:000367934400002 ER PT J AU Shi, YJ Ko, SH Kwon, JM Ko, WH Diamond, PH Yi, S Ida, K Lee, KD Jeong, JH Seo, SH Hahn, SH Yoon, SW Bae, YS Terzolo, L Yun, GS Bitter, M Hill, K AF Shi, Y. J. Ko, S. H. Kwon, J. M. Ko, W. H. Diamond, P. H. Yi, S. Ida, K. Lee, K. D. Jeong, J. H. Seo, S. H. Hahn, S. H. Yoon, S. W. Bae, Y. S. Terzolo, L. Yun, G. S. Bitter, M. Hill, K. TI Toroidal rotation profile structure in KSTAR L-mode plasmas with mixed heating by NBI and ECH SO NUCLEAR FUSION LA English DT Article DE toroidal rotation; KSTAR; ECH; L-mode ID H-MODE; INJECTION; TOKAMAKS; SYSTEM AB The structure of the toroidal rotation profile with mixed heating by neutral beam injection (NBI) and electron cyclotron resonance heating (ECH) has been investigated in KSTAR L-mode plasmas. ECH with varying resonance layer positions was used for heating a mix control. The experimental results show that ECH causes a counter-current rotation increment both for off-axis and on-axis ECH heating. For L-mode plasmas, off-axis ECH produces larger counter-current rotation than on-axis ECH. Analysis of ion heat and momentum transport for the ECH L-mode plasmas shows that the electron temperature gradient is the main reason for the degradation of ion heat confinement and also the main driving force for the non-diffusive momentum flux. As a possible mechanism for the counter-current intrinsic torque with ECH, the transition of the turbulence mode from ion temperature gradient (ITG) to the trapped electron mode (TEM) with the resulting sign change of turbulence driven residual stress is suggested. A linear gyro-kinetic analysis shows the ITG. TEM transition occurs in a localized region during ECH injection, and the trend of TEM excitation is consistent with the observed macroscopic trend of the toroidal rotation. C1 [Shi, Y. J.; Ko, S. H.; Kwon, J. M.; Ko, W. H.; Yi, S.; Lee, K. D.; Jeong, J. H.; Seo, S. H.; Hahn, S. H.; Yoon, S. W.; Bae, Y. S.; Terzolo, L.] Natl Fus Res Inst, Daejeon 34133, South Korea. [Shi, Y. J.] Seoul Natl Univ, Dept Nucl Engn, Seoul 08826, South Korea. [Shi, Y. J.] Univ Sci & Technol China, Sch Nucl Sci & Technol, Hefei 230026, Peoples R China. [Diamond, P. H.] Univ Calif San Diego, CMTFO, San Diego, CA 92093 USA. [Diamond, P. H.] Univ Calif San Diego, CASS, San Diego, CA 92093 USA. [Ida, K.] Natl Inst Fus Sci, Toki, Gifu 5095292, Japan. [Yun, G. S.] Pohang Univ Sci & Technol, Dept Phys, Pohang 37673, South Korea. [Bitter, M.; Hill, K.] Princeton Plasma Phys Lab, Princeton, NJ 08540 USA. RP Shi, YJ (reprint author), Seoul Natl Univ, Dept Nucl Engn, Seoul 08826, South Korea. EM yjshi@ipp.ac.cn RI Ida, Katsumi/E-4731-2016 OI Ida, Katsumi/0000-0002-0585-4561 FU World Class Institute (WCI) Program of the National Research Foundation of Korea (NRF) - Ministry of Education, Science and Technology of Korea (MEST) (NRF Grant) [WCI 2009-001]; US Department of Energy (DOE) [DE-FG02-04ER54738]; CMTFO FX The authors thank the participants of the 4th APTWG workshop, 25th IAEA FEC and 13th Transport and Confinement Topic Group Meeting of ITPA for helpful discussions and encouragement. Also, S.H. Ko is grateful to J. Candy for useful discussion and suggestion on the GYRO analysis. This work was partly supported by the World Class Institute (WCI) Program of the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology of Korea (MEST) (NRF Grant No. WCI 2009-001) and the US Department of Energy (DOE) under Award Number DE-FG02-04ER54738 and CMTFO. NR 34 TC 3 Z9 3 U1 2 U2 12 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN 1 PY 2016 VL 56 IS 1 AR 016014 DI 10.1088/0029-5515/56/1/016014 PG 8 WC Physics, Fluids & Plasmas SC Physics GA DA6SB UT WOS:000367934400019 ER PT S AU Gandolfi, S Steiner, AW AF Gandolfi, S. Steiner, A. W. GP IOP TI Neutron matter, symmetry energy and neutron stars SO NUCLEAR PHYSICS IN ASTROPHYSICS VI (NPA6) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 6th Nuclear Physics in Astrophysics Conference (NPA) CY MAY 19-24, 2013 CL Hungarian Acad Sci, Inst Nucl Res, Lisbon, PORTUGAL SP European Phys Soc, Nucl Phys Div, European Phys Soc, Sociedade Portuguesa Fisica, Sociedade Portuguesa Astronomia, Univ Lisboa, Centro Fisica Nucl, Univ Nova Lisboa, Faculdade Ciencias Tecnologia, Univ Coimbra, Departamento Fisica, Observatorio Astronomico Lisboa, Laboratorio Sistemas Instrumentacao Modelacao Ciencias Tecnologias Ambiente Espaco, ATHENA, JINA, Nucl Astropys Virtual Inst, Fundacao Ciencia Technologia, Helmholtz Int Ctr FAIR, EMMi, Baltic Sci Instruments, ATI Sistemas, HV, TAP Portugal HO Hungarian Acad Sci, Inst Nucl Res ID EQUATION-OF-STATE; MONTE-CARLO CALCULATIONS; MASS-RADIUS RELATION; DENSE MATTER; NUCLEI; DENSITIES; SPECTRA AB Recent progress in quantum Monte Carlo with modern nucleon-nucleon interactions have enabled the successful description of properties of light nuclei and neutron-rich matter. Of particular interest is the nuclear symmetry energy, the energy cost of creating an isospin asymmetry, and its connection to the structure of neutron stars. Combining these advances with recent observations of neutron star masses and radii gives insight into the equation of state of neutron-rich matter near and above the saturation density. In particular, neutron star radius measurements constrain the derivative of the symmetry energy. C1 [Gandolfi, S.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Steiner, A. W.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Steiner, A. W.] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. RP Gandolfi, S (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. OI Gandolfi, Stefano/0000-0002-0430-9035 NR 42 TC 1 Z9 1 U1 1 U2 4 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 665 AR 012063 DI 10.1088/1742-6596/665/1/012063 PG 8 WC Astronomy & Astrophysics; Physics, Nuclear SC Astronomy & Astrophysics; Physics GA BE1NP UT WOS:000368236600063 ER PT S AU Isaak, J Beller, J Fiori, E Glorius, J Krticka, M Loher, B Pietralla, N Romig, C Rusev, G Savran, D Scheck, M Silva, J Sonnabend, K Tonchev, AP Tornow, W Weller, HR Zweidinger, M AF Isaak, J. Beller, J. Fiori, E. Glorius, J. Krticka, M. Loeher, B. Pietralla, N. Romig, C. Rusev, G. Savran, D. Scheck, M. Silva, J. Sonnabend, K. Tonchev, A. P. Tornow, W. Weller, H. R. Zweidinger, M. GP IOP TI Investigation of the Photon Strength Function in Te-130 SO NUCLEAR PHYSICS IN ASTROPHYSICS VI (NPA6) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 6th Nuclear Physics in Astrophysics Conference (NPA) CY MAY 19-24, 2013 CL Hungarian Acad Sci, Inst Nucl Res, Lisbon, PORTUGAL SP European Phys Soc, Nucl Phys Div, European Phys Soc, Sociedade Portuguesa Fisica, Sociedade Portuguesa Astronomia, Univ Lisboa, Centro Fisica Nucl, Univ Nova Lisboa, Faculdade Ciencias Tecnologia, Univ Coimbra, Departamento Fisica, Observatorio Astronomico Lisboa, Laboratorio Sistemas Instrumentacao Modelacao Ciencias Tecnologias Ambiente Espaco, ATHENA, JINA, Nucl Astropys Virtual Inst, Fundacao Cienceia Technologia, Helmholtz Int Ctr FAIR, EMMi, Baltic Sci Instruments, ATI Sistemas, HV, TAP Portugal HO Hungarian Acad Sci, Inst Nucl Res ID DIPOLE RESONANCE AB The dipole strength distribution of Te-130 was investigated with the method of Nuclear Resonance Fluorescence using continuous-energy bremsstrahlung at the Darmstadt High Intensity Photon Setup and quasi-monoenergetic photons at the High Intensity (gamma) over right arrow -Ray Source. The average decay properties were determined between 5.50 and 8.15 MeV and compared to simulations within the statistical model. C1 [Isaak, J.; Fiori, E.; Loeher, B.; Savran, D.; Silva, J.] GSI Helmholtzzentrum Schwerionenforsch GmbH, ExtreMe Matter Inst EMMI, Darmstadt, Germany. [Isaak, J.; Fiori, E.; Loeher, B.; Savran, D.; Silva, J.] GSI Helmholtzzentrum Schwerionenforsch GmbH, Div Res, Darmstadt, Germany. [Isaak, J.; Fiori, E.; Loeher, B.; Savran, D.; Silva, J.] FIAS, Frankfurt, Germany. [Beller, J.; Pietralla, N.; Romig, C.; Scheck, M.; Zweidinger, M.] Tech Univ Darmstadt, Inst Kernphys, Darmstadt, Germany. [Glorius, J.; Sonnabend, K.] Goethe Univ Frankfurt, Inst Angew Phys, Frankfurt, Germany. [Krticka, M.] Charles Univ Prague, Fac Math & Phys, Prague 8, Czech Republic. [Rusev, G.] Los Alamos Natl Lab, Div Chem, Los Alamos, NM 87545 USA. [Scheck, M.] Univ West Scotland, Sch Engn, Paisley PA1 2BE, Renfrew, Scotland. [Scheck, M.] Scottish Univ Phys Alliance, SUPA, Glasgow G12 8QQ, Lanark, Scotland. [Tonchev, A. P.] Lawrence Livermore Natl Lab, Phys Div, Livermore, CA 94550 USA. [Tornow, W.; Weller, H. R.] Triangle Univ Nucl Lab, Durham, NC 27708 USA. [Tornow, W.; Weller, H. R.] Duke Univ, Dept Phys, Durham, NC 27708 USA. RP Isaak, J (reprint author), GSI Helmholtzzentrum Schwerionenforsch GmbH, ExtreMe Matter Inst EMMI, Darmstadt, Germany. EM j.isaak@gsi.de NR 15 TC 0 Z9 0 U1 3 U2 6 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 665 AR 012039 DI 10.1088/1742-6596/665/1/012039 PG 4 WC Astronomy & Astrophysics; Physics, Nuclear SC Astronomy & Astrophysics; Physics GA BE1NP UT WOS:000368236600039 ER PT S AU Nsangu, CT Laird, AM Parikh, A Adsley, P Birch, MD Chen, AA Faestermann, T Fox, SP Fulton, BR Hertenberger, R Irvine, D Kay, BP Longland, R Manwell, S Murphy, ASJ Schmitt, K de Sereville, N Tomlinson, JR Wirth, HF AF Nsangu, C. T. Laird, A. M. Parikh, A. Adsley, P. Birch, M. D. Chen, A. A. Faestermann, T. Fox, S. P. Fulton, B. R. Hertenberger, R. Irvine, D. Kay, B. P. Longland, R. Manwell, S. Murphy, A. St J. Schmitt, K. de Sereville, N. Tomlinson, J. R. Wirth, H-F GP IOP TI The Ne-20(d,p)Ne-21 transfer reaction in relation to the s-process abundances SO NUCLEAR PHYSICS IN ASTROPHYSICS VI (NPA6) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 6th Nuclear Physics in Astrophysics Conference (NPA) CY MAY 19-24, 2013 CL Hungarian Acad Sci, Inst Nucl Res, Lisbon, PORTUGAL SP European Phys Soc, Nucl Phys Div, European Phys Soc, Sociedade Portuguesa Fisica, Sociedade Portuguesa Astronomia, Univ Lisboa, Centro Fisica Nucl, Univ Nova Lisboa, Faculdade Ciencias Tecnologia, Univ Coimbra, Departamento Fisica, Observatorio Astronomico Lisboa, Laboratorio Sistemas Instrumentacao Modelacao Ciencias Tecnologias Ambiente Espaco, ATHENA, JINA, Nucl Astropys Virtual Inst, Fundacao Cienceia Technologia, Helmholtz Int Ctr FAIR, EMMi, Baltic Sci Instruments, ATI Sistemas, HV, TAP Portugal HO Hungarian Acad Sci, Inst Nucl Res AB A study of the Ne-20(d,p)Ne-21 transfer reaction was performed using the Quadrupole Dipole Dipole Dipole (Q3D) magnetic spectrograph in Garching, Germany. The experiment probed excitation energies in Ne-21 ranging from 6.9 MeV to 8.5 MeV. The aim was to investigate the spectroscopic information of Ne-21 within the Gamow window of core helium burning in massive stars. Further information in this region will help reduce the uncertainties on the extrapolation down to Gamow window cross sections of the O-17(alpha,gamma)Ne-21 reaction. In low metallicity stars, this reaction has a direct impact on s-process abundances by determining the fate of O-16 as either a neutron poison or a neutron absorber. The experiment used a 22-MeV deuteron beam, with intensities varying from 0.5-1 mu A, and an implanted target of Ne-20 of 7 mu g/cm(2) in 40 mu g/cm(2) carbon foils. Sixteen Ne-21 peaks have been identified in the E-x = 6.9-8.5 MeV range, of which only thirteen peaks correspond to known states. Only the previously-known E-x = 7.960 MeV state was observed within the Gamow window. C1 [Nsangu, C. T.; Laird, A. M.; Adsley, P.; Fox, S. P.; Fulton, B. R.; Kay, B. P.; Tomlinson, J. R.] Univ York, Dept Phys, York YO10 5DD, N Yorkshire, England. [Parikh, A.; Longland, R.] Univ Politecn Cataluna, Dept Fis & Engn Nucl, E-08036 Barcelona, Spain. [Parikh, A.] Inst Estudis Espacials Catalunya, E-08034 Barcelona, Spain. [Birch, M. D.; Chen, A. A.; Irvine, D.; Manwell, S.] McMaster Univ, Dept Phys & Astron, Hamilton, ON L8S 4M1, Canada. [Faestermann, T.; Hertenberger, R.; Wirth, H-F] Munchner Univ, Maier Leibnitz Lab, D-85748 Garching, Germany. [Murphy, A. St J.] Univ Edinburgh, Sch Phys & Astron, SUPA, Edinburgh EH9 3JZ, Midlothian, Scotland. [Schmitt, K.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [de Sereville, N.] Univ Paris 11, CNRS, IN2P3, Inst Phys Nucl Orsay,UMR8608, F-91406 Orsay, France. RP Nsangu, CT (reprint author), Univ York, Dept Phys, York YO10 5DD, N Yorkshire, England. EM tn507@york.ac.uk RI Kay, Benjamin/F-3291-2011 OI Kay, Benjamin/0000-0002-7438-0208 NR 8 TC 0 Z9 0 U1 1 U2 3 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 665 AR 012026 DI 10.1088/1742-6596/665/1/012026 PG 4 WC Astronomy & Astrophysics; Physics, Nuclear SC Astronomy & Astrophysics; Physics GA BE1NP UT WOS:000368236600026 ER PT S AU Nusair, O Bauder, W Gyurky, G Paul, M Collon, P Fulop, Z Greene, J Kinoshita, N Palchan, T Pardo, R Rehm, KE Scott, R Vondrasek, R AF Nusair, O. Bauder, W. Gyuerky, G. Paul, M. Collon, P. Fueloep, Zs Greene, J. Kinoshita, N. Palchan, T. Pardo, R. Rehm, K. E. Scott, R. Vondrasek, R. GP IOP TI Accelerator Mass Spectrometry in Laboratory Nuclear Astrophysics SO NUCLEAR PHYSICS IN ASTROPHYSICS VI (NPA6) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 6th Nuclear Physics in Astrophysics Conference (NPA) CY MAY 19-24, 2013 CL Hungarian Acad Sci, Inst Nucl Res, Lisbon, PORTUGAL SP European Phys Soc, Nucl Phys Div, European Phys Soc, Sociedade Portuguesa Fisica, Sociedade Portuguesa Astronomia, Univ Lisboa, Centro Fisica Nucl, Univ Nova Lisboa, Faculdade Ciencias Tecnologia, Univ Coimbra, Departamento Fisica, Observatorio Astronomico Lisboa, Laboratorio Sistemas Instrumentacao Modelacao Ciencias Tecnologias Ambiente Espaco, ATHENA, JINA, Nucl Astropys Virtual Inst, Fundacao Cienceia Technologia, Helmholtz Int Ctr FAIR, EMMi, Baltic Sci Instruments, ATI Sistemas, HV, TAP Portugal HO Hungarian Acad Sci, Inst Nucl Res ID P-PROCESS NUCLEOSYNTHESIS; REACTION-RATES; CROSS-SECTION; MODEL AB The extreme sensitivity and discrimination power of accelerator mass spectrometry (AMS) allows for the search and the detection of rare nuclides either in natural samples or produced in the laboratory. At Argonne National Laboratory, we are developing an AMS setup aimed in particular at the detection of medium and heavy nuclides, relying on the high ion energy achievable with the ATLAS superconducting linear accelerator and on gas-filled magnet isobaric separation. The setup was recently used for the detection of the Sm-146 p-process nuclide and for a new determination of the Sm-146 half-life (68.7 My). AMS plays an important role in the measurement of stellar nuclear reaction cross sections by the activation method, extending thus the technique to the study of production of long-lived radionuclides. Preliminary measurements of the Sm-147(gamma, n) Sm-146 are described. A measurement of the Nd-142(alpha, beta) Sm-146 and Nd-142(alpha, n) Sm-145 reactions is in preparation. A new laser-ablation method for the feeding of the Electron Cyclotron Resonance (ECR) ion source is described. C1 [Nusair, O.; Greene, J.; Palchan, T.; Pardo, R.; Rehm, K. E.; Scott, R.; Vondrasek, R.] Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA. [Bauder, W.; Collon, P.] Univ Notre Dame, Dept Phys, Notre Dame, IN 46556 USA. [Gyuerky, G.; Fueloep, Zs] MTA Atomki, H-4001 Debrecen, Hungary. [Paul, M.] Hebrew Univ Jerusalem, Racah Inst Phys, IL-91904 Jerusalem, Israel. [Kinoshita, N.] Univ Tsukuba, Res Facil Ctr Sci & Technol, Tsukuba, Ibaraki, Japan. RP Paul, M (reprint author), Hebrew Univ Jerusalem, Racah Inst Phys, IL-91904 Jerusalem, Israel. EM paul@vms.huji.ac.il RI Fulop, Zsolt/B-2262-2008 NR 19 TC 0 Z9 0 U1 4 U2 7 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 665 AR 012076 DI 10.1088/1742-6596/665/1/012076 PG 7 WC Astronomy & Astrophysics; Physics, Nuclear SC Astronomy & Astrophysics; Physics GA BE1NP UT WOS:000368236600076 ER PT S AU Palumbo, A AF Palumbo, A. GP IOP TI EMPIRE: A code for nuclear astrophysics SO NUCLEAR PHYSICS IN ASTROPHYSICS VI (NPA6) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 6th Nuclear Physics in Astrophysics Conference (NPA) CY MAY 19-24, 2013 CL Hungarian Acad Sci, Inst Nucl Res, Lisbon, PORTUGAL SP European Phys Soc, Nucl Phys Div, European Phys Soc, Sociedade Portuguesa Fisica, Sociedade Portuguesa Astronomia, Univ Lisboa, Centro Fisica Nucl, Univ Nova Lisboa, Faculdade Ciencias Tecnologia, Univ Coimbra, Departamento Fisica, Observatorio Astronomico Lisboa, Laboratorio Sistemas Instrumentacao Modelacao Ciencias Tecnologias Ambiente Espaco, ATHENA, JINA, Nucl Astropys Virtual Inst, Fundacao Ciencia Technologia, Helmholtz Int Ctr FAIR, EMMi, Baltic Sci Instruments, ATI Sistemas, HV, TAP Portugal HO Hungarian Acad Sci, Inst Nucl Res ID REACTION-RATES; NUCLEOSYNTHESIS; MODEL AB The nuclear reaction code EMPIRE is presented as a useful tool for nuclear astrophysics. EMPIRE combines a variety of the reaction models with a comprehensive library of input parameters providing a diversity of options for the user. With exclusion of the direct-semidirect capture all reaction mechanisms relevant to the nuclear astrophysics energy range of interest are implemented in the code. Comparison to experimental data show consistent agreement for all relevant channels. C1 [Palumbo, A.] Brookhaven Natl Lab, Natl Nucl Data Ctr, Upton, NY 11973 USA. RP Palumbo, A (reprint author), Brookhaven Natl Lab, Natl Nucl Data Ctr, Upton, NY 11973 USA. EM apalumbo@bnl.gov NR 34 TC 0 Z9 0 U1 1 U2 2 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 665 AR 012055 DI 10.1088/1742-6596/665/1/012055 PG 6 WC Astronomy & Astrophysics; Physics, Nuclear SC Astronomy & Astrophysics; Physics GA BE1NP UT WOS:000368236600055 ER PT S AU Paris, M Hale, G Hayes-Sterbenz, A Jungman, G AF Paris, M. Hale, G. Hayes-Sterbenz, A. Jungman, G. GP IOP TI R-matrix analysis of reactions in the B-9 compound system applied to the Li-7 problem in BBN SO NUCLEAR PHYSICS IN ASTROPHYSICS VI (NPA6) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 6th Nuclear Physics in Astrophysics Conference (NPA) CY MAY 19-24, 2013 CL Hungarian Acad Sci, Inst Nucl Res, Lisbon, PORTUGAL SP European Phys Soc, Nucl Phys Div, European Phys Soc, Sociedade Portuguesa Fisica, Sociedade Portuguesa Astronomia, Univ Lisboa, Centro Fisica Nucl, Univ Nova Lisboa, Faculdade Ciencias Tecnologia, Univ Coimbra, Departamento Fisica, Observatorio Astronomico Lisboa, Laboratorio Sistemas Instrumentacao Modelacao Ciencias Tecnologias Ambiente Espaco, ATHENA, JINA, Nucl Astropys Virtual Inst, Fundacao Cienceia Technologia, Helmholtz Int Ctr FAIR, EMMi, Baltic Sci Instruments, ATI Sistemas, HV, TAP Portugal HO Hungarian Acad Sci, Inst Nucl Res ID NUCLEAR-REACTIONS; RESONANCE; LITHIUM AB Recent activity in solving the 'lithium problem' in big bang nucleosynthesis has focused on the role that putative resonances may play in resonance-enhanced destruction of Li-7. Particular attention has been paid to the reactions involving the B-9 compound nuclear system, d+Be-7 -> B-9. These reactions are analyzed via the multichannel, two-body unitary R-matrix method using the code EDA developed by Hale and collaborators. We employ much of the known elastic and reaction data, in a four-channel treatment. The data include elastic He-3+Li-6 differential cross sections from 0.7 to 2.0 MeV, integrated reaction cross sections for energies from 0.7 to 5.0 MeV for Li-6(He-3,p)Be-8* and from 0.4 to 5.0 MeV for the Li-6(He-3,d)Be-7 reaction. Capture data have been added to an earlier analysis with integrated cross section measurements from 0.7 to 0.825 MeV for Li-6(He-3,gamma)B-9. The resulting resonance parameters are compared with tabulated values, and previously unidentified resonances are noted. Our results show that there are no near d+Be-7 threshold resonances with widths that are 10's of keV and reduce the likelihood that a resonance-enhanced mass-7 destruction mechanism, as suggested in recently published work, can explain the Li-7 problem. C1 [Paris, M.; Hale, G.; Hayes-Sterbenz, A.; Jungman, G.] Los Alamos Natl Lab, Nucl & Particle Phys T2, Astrophys & Cosmol, Los Alamos, NM 87545 USA. RP Paris, M (reprint author), Los Alamos Natl Lab, Nucl & Particle Phys T2, Astrophys & Cosmol, POB 1663, Los Alamos, NM 87545 USA. EM mparis@lanl.gov OI Paris, Mark/0000-0003-0471-7896 NR 17 TC 0 Z9 0 U1 0 U2 2 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 665 AR 012006 DI 10.1088/1742-6596/665/1/012006 PG 4 WC Astronomy & Astrophysics; Physics, Nuclear SC Astronomy & Astrophysics; Physics GA BE1NP UT WOS:000368236600006 ER PT J AU Wang, YC Zhang, Q Liu, F Wan, XJ Kan, B Feng, HR Yang, X Russell, TP Chen, YS AF Wang, Yunchuang Zhang, Qian Liu, Feng Wan, Xiangjian Kan, Bin Feng, Huanran Yang, Xuan Russell, Thomas P. Chen, Yongsheng TI Alkylthio substituted thiophene modified benzodithiophene-based highly efficient photovoltaic small molecules SO ORGANIC ELECTRONICS LA English DT Article DE Organic solar cell; Small molecule; Solution processed; Alkylthio chain ID POLYMER SOLAR-CELLS; POWER CONVERSION EFFICIENCY; N-TYPE POLYMER; 10-PERCENT EFFICIENCY; DEVICE OPTIMIZATION; FULLERENE; ACCEPTOR; DONOR; DITHIENOSILOLE; AGGREGATION AB Two new small molecules, namely DRSBDTT-EH and DRSBDTT-BO, with alkylthio thienyl substituted benzodithiophene as the central unit and 3-ethylrhodanine as end groups, were designed and studied as the donors for solution processed organic solar cells. The optimized device based on DRSBDTT-EH bearing shorter alkylthio chain gave a power conversion efficiency (PCE) of 8.78%, which is slightly higher than that of device (8.53%) based on DRSBDIT-BO with longer alkylthio chain. (C) 2015 Elsevier B.V. All rights reserved. C1 [Wang, Yunchuang; Zhang, Qian; Wan, Xiangjian; Kan, Bin; Feng, Huanran; Yang, Xuan; Chen, Yongsheng] Nankai Univ, State Key Lab, Tianjin 300071, Peoples R China. [Wang, Yunchuang; Zhang, Qian; Wan, Xiangjian; Kan, Bin; Feng, Huanran; Yang, Xuan; Chen, Yongsheng] Nankai Univ, Collaborat Innovat Ctr Chem Sci & Engn Tianjin, Inst Elementoorgan Chem, Tianjin 300071, Peoples R China. [Wang, Yunchuang; Zhang, Qian; Wan, Xiangjian; Kan, Bin; Feng, Huanran; Yang, Xuan; Chen, Yongsheng] Nankai Univ, Coll Chem, Key Lab Funct Polymer Mat, Tianjin 300071, Peoples R China. [Wang, Yunchuang; Zhang, Qian; Wan, Xiangjian; Kan, Bin; Feng, Huanran; Yang, Xuan; Chen, Yongsheng] Nankai Univ, Coll Chem, Ctr Nanoscale Sci & Technol, Inst Polymer Chem, Tianjin 300071, Peoples R China. [Liu, Feng; Russell, Thomas P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Russell, Thomas P.] Univ Massachusetts, Dept Polymer Sci & Engn, Amherst, MA 01003 USA. RP Chen, YS (reprint author), Nankai Univ, Coll Chem, Key Lab Funct Polymer Mat, Tianjin 300071, Peoples R China. EM iamfengliu@gmail.com; xjwan@nankai.edu.cn; yschen99@nankai.edu.cn RI Liu, Feng/J-4361-2014 OI Liu, Feng/0000-0002-5572-8512 FU MoST [2014CB643502]; NSFC [51373078, 51422304, 91433101]; PCSIRT [IRT1257]; Polymer-Based Materials for Harvesting Solar Energy (PhaSE) Energy Frontier Research Center - U.S. Department of Energy, Office of Basic Energy Sciences [DE-SC0001087]; [13RCGFGX01121] FX The authors gratefully acknowledge the financial support from MoST (2014CB643502), NSFC (51373078, 51422304 and 91433101), PCSIRT (IRT1257) and Tianjin city (13RCGFGX01121). TPR and FL were supported by Polymer-Based Materials for Harvesting Solar Energy (PhaSE) Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Basic Energy Sciences under award number DE-SC0001087. NR 43 TC 7 Z9 7 U1 9 U2 37 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1566-1199 EI 1878-5530 J9 ORG ELECTRON JI Org. Electron. PD JAN PY 2016 VL 28 BP 263 EP 268 DI 10.1016/j.orgel.2015.10.006 PG 6 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA DA4MZ UT WOS:000367775300039 ER PT J AU Johnston, SF Cohen, MF Torok, T Meentemeyer, RK Rank, NE AF Johnston, Steven F. Cohen, Michael F. Torok, Tamas Meentemeyer, Ross K. Rank, Nathan E. TI Host Phenology and Leaf Effects on Susceptibility of California Bay Laurel to Phytophthora ramorum SO PHYTOPATHOLOGY LA English DT Article ID SUDDEN OAK DEATH; INVASIVE FOREST PATHOGEN; THEOBROMA-CACAO; ENVIRONMENTAL-FACTORS; DISEASE PROGRESSION; IN-VITRO; OREGON; RESISTANCE; INFESTANS; TRANSMISSION AB Spread of the plant pathogen Phytophthora ramorum, causal agent of the forest disease sudden oak death, is driven by a few competent hosts that support spore production from foliar lesions. The relationship between traits of a principal foliar host, California bay laurel (Umbellularia californica), and susceptibility to P. ramorum infection were investigated with multiple P. ramorum isolates and leaves collected from multiple trees in leaf-droplet assays. We examined whether susceptibility varies with season, leaf age, or inoculum position. Bay laurel susceptibility was highest during spring and summer and lowest in winter. Older leaves (>1 year) were more susceptible than younger ones (8 to 11 months). Susceptibility was greater at leaf tips and edges than the middle of the leaf. Leaf surfaces wiped with 70% ethanol were more susceptible to P. ramorum infection than untreated leaf surfaces. Our results indicate that seasonal changes in susceptibility of U. californica significantly influence P. ramorum infection levels. Thus, in addition to environmental variables such as temperature and moisture, variability in host plant susceptibility contributes to disease establishment of P. ramorum. C1 [Johnston, Steven F.; Cohen, Michael F.; Rank, Nathan E.] Sonoma State Univ, Dept Biol, Rohnert Pk, CA 94928 USA. [Torok, Tamas] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Meentemeyer, Ross K.] N Carolina State Univ, Dept Forestry & Environm Resources, Raleigh, NC 27606 USA. RP Rank, NE (reprint author), Sonoma State Univ, Dept Biol, Rohnert Pk, CA 94928 USA. EM rank@sonoma.edu FU United States Department of Agriculture Forest Service, Pacific Southwest Research Station; Northern California Botanists FX We thank the following individuals for their assistance with this work. E. Fichtner and K. Aram from the Rizzo lab at UC-Davis provided insights into culturing and infectivity assay methodology. Sonoma State University students J. Embree, C. Windsor, and E. Yamamoto helped with laboratory work. Discussions with F. Lavoipierre, W. Dillon, and B. Anacker helped situate the study within "the big picture" and W. Dillon made the map. S. Schumacher provided valuable support and inspiration. This manuscript was improved greatly by comments by two anonymous reviewers and the Phytopathology editor. We gratefully acknowledge financial support from the United States Department of Agriculture Forest Service, Pacific Southwest Research Station and Northern California Botanists. NR 93 TC 0 Z9 0 U1 6 U2 20 PU AMER PHYTOPATHOLOGICAL SOC PI ST PAUL PA 3340 PILOT KNOB ROAD, ST PAUL, MN 55121 USA SN 0031-949X EI 1943-7684 J9 PHYTOPATHOLOGY JI Phytopathology PD JAN PY 2016 VL 106 IS 1 BP 47 EP 55 DI 10.1094/PHYTO-01-15-0016-R PG 9 WC Plant Sciences SC Plant Sciences GA DB2DN UT WOS:000368318600005 PM 26439707 ER PT J AU Browning, PK Cardnell, S Evans, M Lucini, FA Lukin, VS McClements, KG Stanier, A AF Browning, P. K. Cardnell, S. Evans, M. Lucini, F. Arese Lukin, V. S. McClements, K. G. Stanier, A. TI Two-fluid and magnetohydrodynamic modelling of magnetic reconnection in the MAST spherical tokamak and the solar corona SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article DE magnetic reconnection; spherical tokamak; solar corona; flux ropes; magnetic helicity; solar coronal heating ID GUIDE FIELD; FLUX TUBES; RELAXATION; PLASMA AB Twisted magnetic flux ropes are ubiquitous in laboratory and astrophysical plasmas, and the merging of such flux ropes through magnetic reconnection is an important mechanism for restructuring magnetic fields and releasing free magnetic energy. The merging-compression scenario is one possible start-up scheme for spherical tokamaks, which has been used on the Mega Amp Spherical Tokamak (MAST). Two current-carrying plasma rings or flux ropes approach each due to mutual attraction, forming a current sheet and subsequently merge through magnetic reconnection into a single plasma torus, with substantial plasma heating. Two-dimensional resistive and Hall-magnetohydrodynamic simulations of this process are reported, including a strong guide field. A model of the merging based on helicity-conserving relaxation to a minimum energy state is also presented, extending previous work to tight-aspect-ratio toroidal geometry. This model leads to a prediction of the final state of the merging, in good agreement with simulations and experiment, as well as the average temperature rise. A relaxation model of reconnection between two or more flux ropes in the solar corona is also described, allowing for different senses of twist, and the implications for heating of the solar corona are discussed. C1 [Browning, P. K.; Cardnell, S.; Evans, M.; Lucini, F. Arese; Stanier, A.] Univ Manchester, Ctr Astrophys, Jodrell Bank, Manchester M13 9PL, Lancs, England. [Lucini, F. Arese] CUNY, Grad Ctr, New York, NY 10016 USA. [Lukin, V. S.] Natl Sci Fdn, Arlington, VA 22230 USA. [McClements, K. G.] Culham Sci Ctr, CCFE, Abingdon OX14 3EA, Oxon, England. [Stanier, A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Browning, PK (reprint author), Univ Manchester, Ctr Astrophys, Jodrell Bank, Manchester M13 9PL, Lancs, England. EM p.browning@manchester.ac.uk FU UK STFC [ST/L000768/1]; US DoE Experimental Plasma Research program; RCUK Energy Programme [EP/I501045]; Euratom FX This work was funded by the UK STFC (grant number ST/L000768/1), the US DoE Experimental Plasma Research program, the RCUK Energy Programme under grant EP/I501045, and by Euratom. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Any opinion, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the National Science Foundation. We thank the referees for their helpful comments. NR 48 TC 3 Z9 3 U1 3 U2 5 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 JAN PY 2016 VL 58 IS 1 SI SI AR 014041 DI 10.1088/0741-3335/58/1/014041 PG 11 WC Physics, Fluids & Plasmas SC Physics GA DB4GQ UT WOS:000368471900042 ER PT J AU Dance, RJ Butler, NMH Gray, RJ MacLellan, DA Rusby, DR Scott, GG Zielbauer, B Bagnoud, V Xu, H Robinson, APL Desjarlais, MP Neely, D McKenna, P AF Dance, R. J. Butler, N. M. H. Gray, R. J. MacLellan, D. A. Rusby, D. R. Scott, G. G. Zielbauer, B. Bagnoud, V. Xu, H. Robinson, A. P. L. Desjarlais, M. P. Neely, D. McKenna, P. TI Role of lattice structure and low temperature resistivity in fast-electron-beam filamentation in carbon SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article DE laser-plasma interactions; fast-electron transport; dense plasma ID TRANSPORT; IGNITION; PHYSICS; PLASMA AB The influence of low temperature (eV to tens-of-eV) electrical resistivity on the onset of the filamentation instability in fast-electron transport is investigated in targets comprising of layers of ordered (diamond) and disordered (vitreous) carbon. It is shown experimentally and numerically that the thickness of the disordered carbon layer influences the degree of filamentation of the fast-electron beam. Strong filamentation is produced if the thickness is of the order of 60 mu m or greater, for an electron distribution driven by a sub-picosecond, mid-10(20) Wcm(-2) laser pulse. It is shown that the position of the vitreous carbon layer relative to the fast-electron source (where the beam current density and background temperature are highest) does not have a strong effect because the resistive filamentation growth rate is high in disordered carbon over a wide range of temperatures up to the Spitzer regime. C1 [Dance, R. J.; Butler, N. M. H.; Gray, R. J.; MacLellan, D. A.; Rusby, D. R.; Xu, H.; Neely, D.; McKenna, P.] Univ Strathclyde, SUPA, Dept Phys, Glasgow G4 0NG, Lanark, Scotland. [Rusby, D. R.; Scott, G. G.; Robinson, A. P. L.; Neely, D.] STFC Rutherford Appleton Lab, Cent Laser Facil, Didcot OX11 0QX, Oxon, England. [Zielbauer, B.; Bagnoud, V.] GSI Helmholtzzentrum Schwerionenforsch GmbH, PHELIX Grp, D-64291 Darmstadt, Germany. [Desjarlais, M. P.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Dance, RJ (reprint author), Univ Strathclyde, SUPA, Dept Phys, Glasgow G4 0NG, Lanark, Scotland. EM paul.mckenna@strath.ac.uk RI McKenna, Paul/B-9764-2009 OI McKenna, Paul/0000-0001-8061-7091 FU EPSRC [EP/J003832/1, EP/K022415/1]; STFC [ST/K502340/1]; LASERLAB-EUROPE [284464]; Air Force Office of Scientific Research, Air Force Material Command, USAF [FA8655-13-1-3008] FX We gratefully acknowledge the PHELIX laser group at GSI and the use of computing resources provided by STFC's e-Science project. This work is financially supported by EPSRC (grant numbers EP/J003832/1 and EP/K022415/1), STFC (grant number ST/K502340/1), LASERLAB-EUROPE (grant agreement no. 284464, EC's Seventh Framework Programme) and the Air Force Office of Scientific Research, Air Force Material Command, USAF, under grant number FA8655-13-1-3008. Data associated with research published in this paper is accessible at http://dx.doi.org/10.15129/28c0a330-c993-44ba-811c-746a605774ef. NR 34 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 JAN PY 2016 VL 58 IS 1 SI SI AR 014027 DI 10.1088/0741-3335/58/1/014027 PG 9 WC Physics, Fluids & Plasmas SC Physics GA DB4GQ UT WOS:000368471900028 ER PT J AU Proll, JHE Mynick, HE Xanthopoulos, P Lazerson, SA Faber, BJ AF Proll, J. H. E. Mynick, H. E. Xanthopoulos, P. Lazerson, S. A. Faber, B. J. TI TEM turbulence optimisation in stellarators SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article DE stellarator; turbulence; transport; optimisation ID NEOCLASSICAL TRANSPORT; PHYSICS; GRADIENT; DESIGN; PLASMA; NCSX AB With the advent of neoclassically optimised stellarators, optimising stellarators for turbulent transport is an important next step. The reduction of ion-temperature-gradient-driven turbulence has been achieved via shaping of the magnetic field, and the reduction of trapped-electron mode (TEM) turbulence is addressed in the present paper. Recent analytical and numerical findings suggest TEMs are stabilised when a large fraction of trapped particles experiences favourable bounce-averaged curvature. This is the case for example in Wendelstein 7-X (Beidler et al 1990 Fusion Technol. 17 148) and other Helias-type stellarators. Using this knowledge, a proxy function was designed to estimate the TEM dynamics, allowing optimal configurations for TEM stability to be determined with the STELLOPT (Spong et al 2001 Nucl. Fusion 41 711) code without extensive turbulence simulations. A first proof-of-principle optimised equilibrium stemming from the TEM-dominated stellarator experiment HSX (Anderson et al 1995 Fusion Technol. 27 273) is presented for which a reduction of the linear growth rates is achieved over a broad range of the operational parameter space. As an important consequence of this property, the turbulent heat flux levels are reduced compared with the initial configuration. C1 [Proll, J. H. E.] Max Planck Princeton Ctr Plasma Phys, D-17491 Greifswald, Germany. [Proll, J. H. E.; Xanthopoulos, P.] Max Planck Inst Plasma Phys, D-17491 Greifswald, Germany. [Mynick, H. E.; Lazerson, S. A.] Princeton Univ, Plasma Phys Lab, Princeton, NJ 08543 USA. [Faber, B. J.] Univ Wisconsin, HSX Plasma Lab, Madison, WI 53706 USA. [Faber, B. J.] Univ Wisconsin, Dept Phys, Madison, WI 53706 USA. RP Proll, JHE (reprint author), Max Planck Princeton Ctr Plasma Phys, Wendelsteinstr 1, D-17491 Greifswald, Germany. EM jproll@ipp.mpg.de RI Lazerson, Samuel/E-4816-2014; OI Lazerson, Samuel/0000-0001-8002-0121; Faber, Benjamin/0000-0003-4934-400X FU Max Planck/Princeton Center for Plasma Physics; Euratom research and training programme [633053] FX Some of these simulations were performed on the HELIOS supercomputer, Japan. One of the authors (J H E Proll) gratefully acknowledges funding from the Max Planck/Princeton Center for Plasma Physics. This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 under the grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. NR 48 TC 1 Z9 1 U1 5 U2 15 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 JAN PY 2016 VL 58 IS 1 SI SI AR 014006 DI 10.1088/0741-3335/58/1/014006 PG 9 WC Physics, Fluids & Plasmas SC Physics GA DB4GQ UT WOS:000368471900007 ER PT J AU Xu, YW Wang, WY Wang, YY Zhu, JH Uhrig, D Lu, XY Keum, JK Mays, JW Hong, KL AF Xu, Yuewen Wang, Weiyu Wang, Yangyang Zhu, Jiahua Uhrig, David Lu, Xinyi Keum, Jong K. Mays, Jimmy W. Hong, Kunlun TI Fluorinated bottlebrush polymers based on poly(trifluoroethyl methacrylate): synthesis and characterization SO POLYMER CHEMISTRY LA English DT Article ID TRANSFER RADICAL POLYMERIZATION; SURFACE-PROPERTIES; MOLECULAR BRUSHES; BULK PROPERTIES; COPOLYMERS; POLY(MACROMONOMER)S; POLYPROPYLENE; POLYETHYLENE; HOMOPOLYMER; ACRYLATE AB Bottlebrush polymers are densely grafted polymers with long side-chains attached to a linear polymeric backbone. Their unusual structures endow them with a number of unique and potentially useful properties in solution, in thin films, and in bulk. Despite the many studies of bottlebrushes that have been reported, the structure-property relationships for this class of materials are still poorly understood. In this contribution, we report the synthesis and characterization of fluorinated bottlebrush polymers based on poly(2,2,2-trifluoroethyl methacrylate). The synthesis was achieved by atom transfer radical polymerization (ATRP) using an alpha-bromoisobutyryl bromide functionalized norbornene initiator, followed by ring-opening metathesis polymerization (ROMP) using a third generation Grubbs' catalyst (G3). Rheological characterization revealed that the bottlebrush polymer backbones remained unentangled as indicated by the lack of a rubbery plateau in the modulus. By tuning the size of the backbone of the bottlebrush polymers, near-spherical and elongated particles representing single brush molecular morphologies were observed in a good solvent as evidenced by TEM imaging, suggesting a semi-flexible nature of their backbones in dilute solutions. Thin films of bottlebrush polymers exhibited noticeably higher static water contact angles as compared to that of the macromonomer reaching the hydrophobic regime, where little differences were observed between each bottlebrush polymer. Further investigation by AFM revealed that the surface of the macromonomer film was relatively smooth; in contrast, the surface of bottlebrush polymers displayed certain degrees of nano-scale roughness (R-q = 0.8-2.4 nm). The enhanced hydrophobicity of these bottlebrushes likely results from the preferential enrichment of the fluorine containing end groups at the periphery of the molecules and the film surface due to the side chain crowding effect. Our results provide key information towards the design of architecturally tailored fluorinated polymers with desirable properties. C1 [Xu, Yuewen; Wang, Yangyang; Zhu, Jiahua; Uhrig, David; Keum, Jong K.; Hong, Kunlun] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Wang, Weiyu; Lu, Xinyi; Mays, Jimmy W.] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Keum, Jong K.] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37831 USA. RP Hong, KL (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. EM yuewenxu@hotmail.com; hongkq@ornl.gov RI Keum, Jong/N-4412-2015; Wang, Weiyu/A-6317-2016; Zhu, Jiahua/F-3204-2012; Wang, Yangyang/A-5925-2010; Hong, Kunlun/E-9787-2015 OI Keum, Jong/0000-0002-5529-1373; Wang, Weiyu/0000-0002-2914-1638; Zhu, Jiahua/0000-0003-2889-3421; Wang, Yangyang/0000-0001-7042-9804; Hong, Kunlun/0000-0002-2852-5111 NR 42 TC 3 Z9 3 U1 10 U2 37 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1759-9954 EI 1759-9962 J9 POLYM CHEM-UK JI Polym. Chem. PY 2016 VL 7 IS 3 BP 680 EP 688 DI 10.1039/c5py01514f PG 9 WC Polymer Science SC Polymer Science GA DA6ZJ UT WOS:000367954100020 ER PT J AU Lai, CH Xu, ZJ Pan, WX Sun, X Storlie, C Marcy, P Dietiker, JF Li, TW Spenik, J AF Lai, Canhai Xu, Zhijie Pan, Wenxiao Sun, Xin Storlie, Curtis Marcy, Peter Dietiker, Jean-Francois Li, Tingwen Spenik, James TI Hierarchical calibration and validation of computational fluid dynamics models for solid sorbent-based carbon capture SO POWDER TECHNOLOGY LA English DT Article DE Computational fluid dynamics carbon capture; hierarchical model validation methodology; multiphase reactive flow models; Bayesian calibration; MFIX ID COMPUTER-SIMULATIONS; MESOPOROUS SILICA; IMMOBILIZED AMINE; CO2 CAPTURE; BED; UNCERTAINTY; CHALLENGES; ADSORPTION; PARTICLES; TRANSPORT AB To quantify the predictive confidence of a device scale solid sorbent-based carbon capture design where there is no direct experimental data available,,a hierarchical validation methodology-is first proposed. In this hierarchy, a sequence of increasingly complex "unit problems" are validated using a statistical calibration framework. This paper describes the computational fluid dynamics (CFD) multi-phase reactive flow simulations and the associated data flows within each unit problem. Each validation requires both simulated and physical data, so the bench-top experiments used in each increasingly complex stage were carefully designed to follow the same operating conditions as the simulation scenarios. A Bayesian calibration procedure is employed and the posterior model parameter distributions obtained at one unit-problem level are used as prior distributions for the same parameters in the next-tier simulations. Overall, the results have demonstrated that the calibrated multiphase reactive flow models within MFIX can be used to capture the bed pressure, temperature, CO2 capture capacity, and kinetics with quantitative accuracy. The CFD modeling methodology and associated uncertainty quantification techniques presented herein offer a solid framework for estimating the predictive confidence in the virtual scale up of a larger carbon capture device. (C) 2015 Elsevier B.V. All rights reserved. C1 [Lai, Canhai; Xu, Zhijie; Pan, Wenxiao; Sun, Xin] Pacific NW Natl Lab, Richland, WA 99352 USA. [Storlie, Curtis; Marcy, Peter] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Dietiker, Jean-Francois; Li, Tingwen; Spenik, James] Natl Energy Technol Lab, Morgantown, WV 26507 USA. RP Lai, CH (reprint author), 902 Battelle Blvd, Richland, WA 99352 USA. EM kevin.lai@pnnl.gov RI Xu, Zhijie/A-1627-2009 OI Xu, Zhijie/0000-0003-0459-4531 FU U.S. Department of Energy [DE-AC05-76RL01830]; U.S. Department of Energy, Office of Fossil Energy's Carbon Capture Simulation Initiative (CCSI) through National Energy Technology Laboratory [1830] FX The Pacific Northwest National Laboratory is operated by the Battelle Memorial Institute for the U.S. Department of Energy under Contact No. of DE-AC05-76RL01830. This work was funded by the U.S. Department of Energy, Office of Fossil Energy's Carbon Capture Simulation Initiative (CCSI) (1830) through the National Energy Technology Laboratory. NR 42 TC 2 Z9 2 U1 0 U2 4 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0032-5910 EI 1873-328X J9 POWDER TECHNOL JI Powder Technol. PD JAN PY 2016 VL 288 BP 388 EP 406 DI 10.1016/j.powtec2015.11.021 PG 19 WC Engineering, Chemical SC Engineering GA DA5RW UT WOS:000367861200043 ER PT J AU Vera, E Alcantar-Vazquez, B Duan, YH Pfeiffer, H AF Vera, Elizabeth Alcantar-Vazquez, Brenda Duan, Yuhua Pfeiffer, Heriberto TI Bifunctional application of sodium cobaltate as a catalyst and captor through CO oxidation and subsequent CO2 chemisorption processes SO RSC ADVANCES LA English DT Article ID HIGH-TEMPERATURE; HYDROGEN-PRODUCTION; LI4SIO4-BASED SORBENTS; CAPTURE; KINETICS; SORPTION; GAS; DECARBONATION; CARBONATION; ABSORPTION AB The potential bifunctional mechanism of sodium cobaltate (NaCoO2) in the catalysis of CO oxidation and subsequent CO2 chemisorption was systematically analysed. Different catalytic and gravimetric experiments were performed dynamically and isothermally at multiple temperatures. Initially, the CO oxidation process was evaluated using a catalytic reactor connected to a gas chromatograph. Once the production of CO2 was confirmed, its chemisorption capacity with NaCoO2 was studied gravimetrically. Catalytic and gravimetric analysis products were studied by XRD, FTIR and SEM to elucidate the double reaction mechanism. Sodium cobaltate exhibited interesting catalytic properties over a wide temperature range, although the NaCoO2 crystalline structure and chemical composition changed during the CO2 capture process. Furthermore, all the experiments were theoretically supported by first-principles density functional theory thermodynamic calculations. The calculated thermodynamic properties of the CO oxidation and CO2 capture reactions with NaCoO2 under different oxidation conditions were in good agreement with the experimental measurements. C1 [Vera, Elizabeth; Alcantar-Vazquez, Brenda; Pfeiffer, Heriberto] Univ Nacl Autonoma Mexico, Inst Invest Mat, Mexico City 04510, DF, Mexico. [Duan, Yuhua] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. RP Pfeiffer, H (reprint author), Univ Nacl Autonoma Mexico, Inst Invest Mat, Circuito Exterior S-N,Cd Univ, Mexico City 04510, DF, Mexico. EM pfeiffer@iim.unam.mx FU SENER-CONACYT; PAPIIT-UNAM; CONACYT FX This work was financially supported by the projects SENER-CONACYT and PAPIIT-UNAM. E. Vera thanks to CONACYT for financial support. The authors thank to O. Novelo, J. Romero and A. Tejeda for technical help. NR 53 TC 3 Z9 3 U1 5 U2 12 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2016 VL 6 IS 3 BP 2162 EP 2170 DI 10.1039/c5ra22749f PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA DB0IF UT WOS:000368191100059 ER PT J AU Pritychenko, B AF Pritychenko, B. TI Fractional authorship in nuclear physics SO SCIENTOMETRICS LA English DT Article DE Scientific authorship; Publication analysis; Nuclear data mining; Relational databases AB Large, multi-institutional groups or collaborations of scientists are engaged in nuclear physics research projects, and the number of research facilities is dwindling. These collaborations have their own authorship rules, and they produce a large number of highly-cited papers. Multiple authorship of nuclear physics publications creates a problem with the assessment of an individual author's productivity relative to his/her colleagues and renders ineffective a performance metrics solely based on annual publication and citation counts. Many institutions are increasingly relying on the total number of first-author papers; however, this approach becomes counterproductive for large research collaborations with an alphabetical order of authors. A concept of fractional authorship (the claiming of credit for authorship by more than one individual) helps to clarify this issue by providing a more complete picture of research activities. In the present work, nuclear physics fractional and total authorships have been investigated using nuclear data mining techniques. Historic total and fractional authorship averages have been extracted from the Nuclear Science References database, and the current range of fractional contributions has been deduced. The results of this study and their implications are discussed and conclusions presented. C1 [Pritychenko, B.] Brookhaven Natl Lab, Natl Nucl Data Ctr, Upton, NY 11973 USA. RP Pritychenko, B (reprint author), Brookhaven Natl Lab, Natl Nucl Data Ctr, Upton, NY 11973 USA. EM pritychenko@bnl.gov FU Office of Nuclear Physics, Office of Science of the U.S. Department of Energy [DE-AC02-98CH10886]; Brookhaven Science Associates, LLC FX The author is grateful to U.S. Nuclear Data Program members and Dr. V. Unferth (Viterbo University) for productive discussions and careful reading of the manuscript and useful suggestions, respectively. This work was funded by the Office of Nuclear Physics, Office of Science of the U.S. Department of Energy, under Contract No. DE-AC02-98CH10886 with Brookhaven Science Associates, LLC. NR 16 TC 2 Z9 2 U1 1 U2 8 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0138-9130 EI 1588-2861 J9 SCIENTOMETRICS JI Scientometrics PD JAN PY 2016 VL 106 IS 1 BP 461 EP 468 DI 10.1007/s11192-015-1766-4 PG 8 WC Computer Science, Interdisciplinary Applications; Information Science & Library Science SC Computer Science; Information Science & Library Science GA DA8SG UT WOS:000368075800026 ER PT J AU Atanassova, I Mills, G AF Atanassova, Irena Mills, Gary TI Biogenic and Anthropogenic Lipid Markers in Sediments from a Marsh Habitat Associated with the LCP Chemicals Superfund Site in Brunswick, Georgia, USA SO WATER AIR AND SOIL POLLUTION LA English DT Article DE Sediments; Lipids; Alkylphenols; Sources; Contaminants ID POLYCYCLIC AROMATIC-HYDROCARBONS; STABLE-ISOTOPE DELTA-C-13; ORGANIC-MATTER; PETROLEUM-HYDROCARBONS; MARINE-SEDIMENTS; SURFACE SEDIMENTS; GAS-CHROMATOGRAPHY; CULTIVATED SOIL; FATTY-ACIDS; INDICATORS AB Sediment samples from a salt marsh habitat in the vicinity of Linden Chemical Plant (LCP) Superfund site in Brunswick Georgia, USA, were analyzed for the composition of total solvent extracts and sources of lipid compounds. Stable isotope analysis of carbon and nitrogen and gas chromatography-mass spectrometry analysis infer past multiple sources of organic matter (OM) from aquatic and terrestrial origin, e.g., phytoplankton, bacteria, and land plants, as well as anthropogenic contamination. The n-alkane and n-alkanol distributions in the sediment samples were dominated by long-chain homologues maximizing at C-25-C-27 for alkanes (carbon preference index (CPI) similar to 1) and C-32 for nalkanols indicating inputs from higher plants, but also microbial and petroleum-related sources. Fatty acid distribution was characterized by short-chain (< C-18) and branched homologues indicative of bacterial origin. The high abundance of dehydroabietic acid and anthropogenic contaminants, including alkylphenols, are indicative of the effects of past industrial activities in the LCP marsh area in Brunswick, Georgia. C1 [Atanassova, Irena] N Poushkarov Inst Soil Sci Agrotechnol & Plant Pr, Sofia 1080, Bulgaria. [Atanassova, Irena; Mills, Gary] Univ Georgia, Savannah River Ecol Lab, Aiken, SC 29802 USA. RP Atanassova, I (reprint author), Univ Georgia, Savannah River Ecol Lab, Aiken, SC 29802 USA. EM i.d.atanassova@abv.bg; gmills@srel.uga.edu FU SREL; Georgia University; Fulbright fellowship of DSc Irena Atanassova FX We acknowledge the support of SREL, Georgia University and the Fulbright fellowship of DSc Irena Atanassova. NR 64 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0049-6979 EI 1573-2932 J9 WATER AIR SOIL POLL JI Water Air Soil Pollut. PD JAN PY 2016 VL 227 IS 1 DI 10.1007/s11270-015-2740-8 PG 13 WC Environmental Sciences; Meteorology & Atmospheric Sciences; Water Resources SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences; Water Resources GA DA6FN UT WOS:000367898100042 ER PT J AU Stavila, V Parthasarathi, R Davi, RW El Gabaly, F Sale, KL Simmons, BA Singh, S Allendorf, MD AF Stavila, Vitalie Parthasarathi, Ramakrishnan Davi, Ryan W. El Gabaly, Farid Sale, Kenneth L. Simmons, Blake A. Singh, Seema Allendorf, Mark D. TI MOF-Based Catalysts for Selective Hydrogenolysis of Carbon Oxygen Ether Bonds SO ACS CATALYSIS LA English DT Article DE metal-organic frameworks; catalysis; C-O bond cleavage; hydrogenolysis; aromatic ethers ID METAL-ORGANIC FRAMEWORKS; ARYL ETHERS; HYDROGENATION; NICKEL; ADSORPTION; NANOPARTICLES; CONVERSION; CHEMICALS; PORES AB We demonstrate that metal organic frameworks (MOFs) can catalyze hydrogenolysis of aryl ether bonds under mild conditions. Mg-IRMOF-74(I) and Mg-IRMOF-74(II) are stable under reducing conditions and can cleave phenyl ethers containing beta-O-4, alpha-O-4, and 4-O-5 linkages to the corresponding hydrocarbons and phenols. Reaction occurs at 10 bar H-2 and 120 degrees C without added base. DFT-optimized structures and charge transfer analysis suggest that the MOF orients the substrate near Mg2+ ions on the pore walls. Ti and Ni doping further increase conversions to as high as 82% with 96% selectivity for hydrogenolysis versus ring hydrogenation. Repeated cycling induces no loss of activity, making this a promising route for mild aryl-ether bond scission. C1 [Stavila, Vitalie; Parthasarathi, Ramakrishnan; Davi, Ryan W.; El Gabaly, Farid; Sale, Kenneth L.; Simmons, Blake A.; Singh, Seema; Allendorf, Mark D.] Sandia Natl Labs, Livermore, CA 94550 USA. [Parthasarathi, Ramakrishnan; Sale, Kenneth L.; Simmons, Blake A.; Singh, Seema] Joint BioEnergy Inst, Emeryville, CA 94608 USA. RP Stavila, V (reprint author), Sandia Natl Labs, 7011 East Ave, Livermore, CA 94550 USA. EM vnstavi@sandia.gov; mdallen@sandia.gov FU Sandia Laboratory Directed Research and Development Program; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; DOE Joint BioEnergy Institute - U. S. Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231] FX This work was supported by the Sandia Laboratory Directed Research and Development Program. 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). A portion of this work was funded by the DOE Joint BioEnergy Institute (http://www.jbei.org) supported by the U. S. Department of Energy, Office of Science, Office of Biological and Environmental Research, through contract DE-AC02-05CH11231 between Lawrence Berkeley National Laboratory and the U. S. Department of Energy. NR 30 TC 5 Z9 5 U1 28 U2 129 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD JAN PY 2016 VL 6 IS 1 BP 55 EP 59 DI 10.1021/acscatal.5b02061 PG 5 WC Chemistry, Physical SC Chemistry GA DA3OK UT WOS:000367706800006 ER PT J AU Sasaki, K Marinkovic, N Isaacs, HS Adzic, RR AF Sasaki, Kotaro Marinkovic, Nebojsa Isaacs, Hugh S. Adzic, Radoslav R. TI Synchrotron-Based In Situ Characterization of Carbon-Supported Platinum and Platinum Mono layer Electrocatalysts SO ACS CATALYSIS LA English DT Article DE carbon-supported platinum nanoparticles; platinum monolayer catalyst; in situ X-ray absorption spectroscopy; in situ X-ray diffraction; platinum oxides; place-exchange process ID RAY-ABSORPTION SPECTROSCOPY; OXYGEN REDUCTION REACTION; OXIDE-FILM FORMATION; FUEL-CELLS; MONOLAYER ELECTROCATALYSTS; CATALYSTS; NANOPARTICLES; STABILITY; GROWTH; DISSOLUTION AB A detailed understanding of oxidation/dissolution mechanisms of Pt is critical in designing durable catalysts for the oxygen reduction reaction (ORR), but exact mechanisms remain unclear. The present work explores the oxidation/dissolution of Pt and Pt monolayer (ML) electrocatalysts over a wide range of applied potentials using cells that facilitate in situ measurements by combining X-ray absorption spectroscopy (XAS) and X-ray diffraction (XRD) measurements. The X-ray absorption near edge structure (XANES) measurement demonstrated that Pt nanoparticle surfaces were oxidized from metallic Pt to alpha-PtO2-type oxide during the potential sweep from 0.41 to 1.5 V, and the transition state of O or OH adsorption on Pt and the onset of the place exchange process were revealed by the delta mu (Delta mu) method. Only the top layers of Pt nanoparticles were oxidized, while the inner Pt atoms remained intact. At a higher potential over 1.9 V, alpha-PtO2-type surface oxides dissolve due to local acidification caused by the oxygen evolution reaction and carbon corrosion. Pt oxidation of Pt-ML on the Pd nanoparticle electrocatalyst is considerably hampered compared with the Pt/C catalyst, presumably because preferential Pd oxidation proceeds at the defects in Pt MLs up to 0.91 V and through 0 penetrated through the Pt MLs by the place exchange process above 1.11 V. C1 [Sasaki, Kotaro; Isaacs, Hugh S.; Adzic, Radoslav R.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. [Marinkovic, Nebojsa] Columbia Univ, Chem Engn, New York, NY 10027 USA. RP Sasaki, K (reprint author), Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. EM ksasaki@bnl.gov FU US Department of Energy, Office of Basic Energy Science, Material Science and Engineering Division, Division of Chemical Sciences, Geosciences and Biosciences Division [DE-SC0012704]; Synchrotron Catalysis Consortium, U.S. Department of Energy [DE-SC0012335] FX This research was performed at Brookhaven National laboratory under contract DE-SC0012704 with the US Department of Energy, Office of Basic Energy Science, Material Science and Engineering Division, Division of Chemical Sciences, Geosciences and Biosciences Division. Beamlines X18A, X18B, and X19A at the NSLS, as well as BL 2-2 at the SSRL were supported in part by the Synchrotron Catalysis Consortium, U.S. Department of Energy Grant No DE-SC0012335. NR 41 TC 8 Z9 8 U1 18 U2 79 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD JAN PY 2016 VL 6 IS 1 BP 69 EP 76 DI 10.1021/acscatal.5b01862 PG 8 WC Chemistry, Physical SC Chemistry GA DA3OK UT WOS:000367706800008 ER PT J AU Johnson, GR Bell, AT AF Johnson, Gregory R. Bell, Alexis T. TI Role of ZrO2 in Promoting the Activity and Selectivity of Co-Based Fischer-Tropsch Synthesis Catalysts SO ACS CATALYSIS LA English DT Article DE Fischer-Tropsch synthesis; heterogeneous catalysis; cobalt; zirconium; promotion ID SUPPORTED COBALT CATALYSTS; TEMPERATURE-PROGRAMMED REDUCTION; ZIRCONIA-MODIFIED ALUMINA; CO/GAMMA-AL2O3 CATALYSTS; CO/SIO2; PERFORMANCE; WATER; H-2; HYDROGENATION; KINETICS AB The effects of Zr promotion on the structure and performance of Co-based Fischer-Tropsch synthesis (FTS) catalysts were investigated. Inclusion of Zr in the catalysts was found to increase the FTS turnover frequency and the selectivity to C5+ hydrocarbons and to decrease the selectivity to methane under most operating conditions. These improvements to the catalytic performance are a function of Zr loading up to an atomic ratio of Zr/Co = 1.0, above which the product selectivity is insensitive to higher concentrations of the promoter. Characterization of the Co nanoparticles by different methods demonstrated that the optimal Zr loading corresponds to half monolayer coverage of the Co surface by the promoter. Measurements of the rate of FTS at different pressures and temperatures established that the kinetics data for both the Zr-promoted and unpromoted catalysts are described by a two-parameter Langmuir-Hinshelwood expression. The parameters used to fit this rate law to the experimental data indicate that the apparent rate coefficient and the CO adsorption constant for the Zr-promoted catalysts are higher than those for the unpromoted catalyst. Elemental mapping by means of STEM-EDS provided evidence that Zr is highly dispersed over the catalyst surface and has limited preference for association with the Co nanoparticles. In situ X-ray absorption spectroscopy confirmed the absence of mixing between the Zr and Co in the nanoparticles. These results suggest that Zr exists as a partial layer of ZrO2 on the surface of the Co metal nanoparticles. Accordingly, it is proposed that Zr promotion effects originate from sites of enhanced activity at the interface between Co and ZrO2. The possibility that ZrO2 acts as a Lewis acid to assist in CO dissociation as well as to increase the ratio of CO to H adsorbed on the catalyst surface is discussed. C1 [Johnson, Gregory R.; Bell, Alexis T.] Univ Calif Berkeley, Dept Biomol & Chem Engn, Berkeley, CA 94720 USA. [Bell, Alexis T.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Bell, AT (reprint author), Univ Calif Berkeley, Dept Biomol & Chem Engn, Berkeley, CA 94720 USA. EM bell@cchem.berkeley.edu RI BM, MRCAT/G-7576-2011 FU BP through the XC2 catalysis program; Office of Science, Office of Basic Energy Sciences; Division of Chemical Sciences, Geosciences, and Biosciences of the U.S. Department of Energy at Lawrence Berkeley National Laboratory [DE-AC02-05CH11231]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; DOE Office of Science [DE-AC02-06CH11357]; Northwestern University; E.I. DuPont de Nemours Co.; The Dow Chemical Company; Department of Energy; MRCAT member institutions FX The funding for this study was provided by BP through the XC2 catalysis program and by the Director, Office of Science, Office of Basic Energy Sciences and by the Division of Chemical Sciences, Geosciences, and Biosciences of the U.S. Department of Energy at Lawrence Berkeley National Laboratory under Contract No. DE-AC02-05CH11231. 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. This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. Portions of this work were performed at the DuPont-Northwestern-Dow Collaborative Access Team (DND-CAT) located at Sector 5 of the Advanced Photon Source (APS). DND-CAT is supported by Northwestern University, E.I. DuPont de Nemours & Co., and The Dow Chemical Company. MRCAT operations are supported by the Department of Energy and the MRCAT member institutions. The authors would like to thank Dr. Konstantinos Goulas for his assistance with the XAS experiments. NR 53 TC 7 Z9 7 U1 15 U2 64 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD JAN PY 2016 VL 6 IS 1 BP 100 EP 114 DI 10.1021/acscatal.5b02205 PG 15 WC Chemistry, Physical SC Chemistry GA DA3OK UT WOS:000367706800012 ER PT J AU Lum, Y Kwon, Y Lobaccaro, P Chen, L Clark, EL Bell, AT Ager, JW AF Lum, Yanwei Kwon, Youngkook Lobaccaro, Peter Chen, Le Clark, Ezra Lee Bell, Alexis T. Ager, Joel W. TI Trace Levels of Copper in Carbon Materials Show Significant Electrochemical CO2 Reduction Activity SO ACS CATALYSIS LA English DT Article DE CO2 electroreduction; Faradaic efficiency; electrocatalytic activity; graphene oxide; carbon nanotubes ID HYDROGEN EVOLUTION REACTION; SUPPORTED CU NANOPARTICLES; METALLIC IMPURITIES; DIOXIDE REDUCTION; HYDROCARBON FUELS; ELECTRODES; NANOTUBES; CATALYSTS; ELECTROREDUCTION; SURFACES AB Carbon materials are frequently used as supports for electrocatalysts because they are conductive and have high surface area. However, recent studies have shown that these materials can contain significant levels of metallic impurities that can dramatically alter their electrochemical properties. Here, the electrocatalytic activity of pure graphite (PG), graphene oxide (GO), and carbon nanotubes (CNT) dispersed on glassy carbon (GC) are investigated for the electrochemical CO2 reduction reaction (CO2RR) in aqueous solution. It was observed that GO and CNT dispersed on GC all exhibit significant electrochemical activity that can be ascribed to impurities of Ni, Fe, Mn, and Cu. The level of Cu in GO can be particularly high and is the cause for the appearance of methane in the products produced over this material when it is used for the CO2RR. Washing these supports in ultrapure nitric acid is effective in removing the metal impurities and results in a reduction in the electrochemical activity of these forms of carbon. In particular, for GO, nearly all of the catalytically relevant metals can be removed. Electrochemical deposition of Cu on GO and PG supported on GC, and on GC itself, increased both the electrochemical activity of these materials and the production of methane via the CO2RR Particularly high rates of methane formation per unit of Cu mass were obtained for Cu electrodeposited on GO and PG supported on GC. We suggest that this high activity may be due to the preferential deposition of Cu onto defects present in the graphene sheets comprising these materials. C1 [Lum, Yanwei; Kwon, Youngkook; Lobaccaro, Peter; Chen, Le; Clark, Ezra Lee; Bell, Alexis T.; Ager, Joel W.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA. [Lum, Yanwei; Kwon, Youngkook; Lobaccaro, Peter; Chen, Le; Clark, Ezra Lee; Ager, Joel W.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Bell, Alexis T.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Lum, Yanwei; Ager, Joel W.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Lobaccaro, Peter; Clark, Ezra Lee; Bell, Alexis T.] Univ Calif Berkeley, Dept Biomol & Chem Engn, Berkeley, CA 94720 USA. RP Bell, AT (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA. EM alexbell@berkeley.edu; jwager@lbl.gov FU Office of Science of the U.S. Department of Energy [DE-SC0004993]; California Energy Commission [500-11-023]; A*STAR National Science Scholarship FX This material is based upon work performed by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award Number DE-SC0004993. The design, construction, and operation of the electrochemical cell were supported by the California Energy Commission under agreement 500-11-023. Y.L. acknowledges the support of an A*STAR National Science Scholarship. We thank Li Yang from Berkeley Lab Earth Sciences Division for technical assistance with the ICP-MS analysis. NR 37 TC 8 Z9 8 U1 45 U2 183 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD JAN PY 2016 VL 6 IS 1 BP 202 EP 209 DI 10.1021/acscatal.5b02399 PG 8 WC Chemistry, Physical SC Chemistry GA DA3OK UT WOS:000367706800023 ER PT J AU Wang, CY Garbarino, G Allard, LF Wilson, F Busca, G Flytzani-Stephanopoulos, M AF Wang, Chongyang Garbarino, Gabriella Allard, Lawrence F. Wilson, Faith Busca, Guido Flytzani-Stephanopoulos, Maria TI Low-Temperature Dehydrogenation of Ethanol on Atomically Dispersed Gold Supported on ZnZrOx SO ACS CATALYSIS LA English DT Article DE ethanol dehydrogenation; acetone; acetaldehyde; gold catalysts; zirconia; zinc oxide ID WATER-GAS SHIFT; METAL-OXIDE SURFACES; SELECTIVE OXIDATION; HYDROGEN-PRODUCTION; CATALYTIC DECOMPOSITION; THERMODYNAMIC ANALYSIS; REACTION-MECHANISM; COPPER-CATALYSTS; MIXED OXIDES; ZINC-OXIDE AB Atomically dispersed gold supported on nanoscale ZnZrOx composite oxides was prepared and investigated in this work as a catalyst for the low-temperature ethanol dehydrogenation reactions. The composite ZnZrOx support disperses gold atomically and stabilizes it against growth much better than either of the neat oxides. Sequential ethanol conversion reactions to acetaldehyde and acetone take place on the Au/ZnZrOx catalysts within well-separated temperature windows over the range of tested temperatures (30-400 degrees C). ZnO modulates the acidity of the ZrO2 surface, and the extent of this was followed by isopropanol temperature-programmed desorption with online mass spectrometry (IPA-TPD/MS; and by diffuse reflectance UV-Vis-IR). Catalyst activity and selectivity were tested by temperature-programmed surface reaction (TPSR) and under steady-state reaction conditions. The work has demonstrated that ZnZrOx with optimized ZnO distribution preserves the active Au-O-x surface species under reaction conditions and suppresses undesired dehydration reactions. Addition of gold on the bare zirconia support passivates the acid sites catalyzing ethanol dehydration and introduces desired dehydrogenation sites at low temperatures (similar to 200 degrees C). C1 [Wang, Chongyang; Garbarino, Gabriella; Wilson, Faith; Flytzani-Stephanopoulos, Maria] Tufts Univ, Dept Chem & Biol Engn, Medford, MA 02155 USA. [Garbarino, Gabriella; Busca, Guido] Univ Genoa, Dept Civil Chem & Environm Engn DICCA, I-16129 Genoa, Italy. [Allard, Lawrence F.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RP Flytzani-Stephanopoulos, M (reprint author), Tufts Univ, Dept Chem & Biol Engn, 4 Colby St, Medford, MA 02155 USA. EM mflytzan@tufts.edu RI Garbarino, Gabriella/B-7976-2015 OI Garbarino, Gabriella/0000-0002-5590-6155 FU U.S. Department of Energy [DE-FG02-05ER15730]; University of Genoa; U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office, Propulsion Materials Program FX We acknowledge the financial support of this work by the U.S. Department of Energy under Grant No. DE-FG02-05ER15730. C.W. thanks Dr. Y. Zhang and Dr. C. Settens at the Center for Material Science and Engineering of MIT; and Dr. H. Lin at the Center for Nanoscale Systems of Harvard University for their assistance with sample characterization. G.G. acknowledges the University of Genoa for financial support to conduct research at Tufts University. Aberration-corrected electron microscopy research at Oak Ridge National Laboratory was sponsored by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office, Propulsion Materials Program. NR 62 TC 5 Z9 5 U1 32 U2 87 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD JAN PY 2016 VL 6 IS 1 BP 210 EP 218 DI 10.1021/acscatal.5b01593 PG 9 WC Chemistry, Physical SC Chemistry GA DA3OK UT WOS:000367706800024 ER PT J AU Mei, DH Dagle, VL Xing, R Albrecht, KO Dagle, RA AF Mei, Donghai Dagle, Vanessa Lebarbier Xing, Rong Albrecht, Karl O. Dagle, Robert A. TI Steam Reforming of Ethylene Glycol over MgAl2O4 Supported Rh, Ni, and Co Catalysts SO ACS CATALYSIS LA English DT Article DE ethylene glycol; steam reforming; density functional theory; cobalt; rhodium; nickel ID DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; HYDROGEN-PRODUCTION; WATER DISSOCIATION; PLATINUM CATALYSTS; IR CATALYSTS; BASIS-SET; SURFACES; REACTIVITY AB Steam reforming of ethylene glycol (EG) over Mg,Al2O4 supported metal (15 wt % Ni, 5 wt % Rh, and IS wt % Co) catalysts was investigated using combined experimental and theoretical methods. Compared to highly active Rh and Ni catalysts with 100% conversion, the steam reforming activity of EG over the Co catalyst is comparatively lower with only 42% conversion under the same reaction conditions (500 degrees C, 1 atm, 119 000 h(-1), S/C = 3.3 mol). However, CH4 selectivity over the Co catalyst is remarkably lower. For example, by varying the gas hour space velocity (GHSV) such that complete conversion is achieved for all the catalysts, CH4 selectivity for the Co catalyst is only 8%, which is much lower than the equilibrium CH4 selectivity of similar to 24% obtained for both the Rh and Ni catalysts. Further studies show that varying H2O concentration over the Co catalyst has a negligible effect on activity, thus indicating zero-order dependence on H2O. These experimental results suggest that the supported Co catalyst is a promising EG steam reforming catalyst for high hydrogen production. To gain mechanistic insight for rationalizing the lower CH4 selectivity observed for the Co catalyst, the initial decomposition reaction steps of ethylene glycol via C-O, O-H, C-H, and C-C bond scissions on the Rh(111), Ni(111), and Co(0001) surfaces were investigated using density functional theory (DFT) calculations. Despite the fact that the bond scission sequence in the EG decomposition on the three metal surfaces varies, which leads to different reaction intermediates, the lower CH4 selectivity over the Co catalyst, as compared to the Rh and Ni catalysts, is primarily due to the higher barrier for CH4 formation. The higher S/C ratio enhances the Co catalyst stability, which can be elucidated by the facile water dissociation and an alternative reaction path to remove the CH species as a coking precursor via the HCOH formation. C1 [Mei, Donghai] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Inst Integrated Catalysis, Richland, WA 99352 USA. [Dagle, Vanessa Lebarbier; Xing, Rong; Albrecht, Karl O.; Dagle, Robert A.] Pacific NW Natl Lab, Energy & Environm Directorate, Inst Integrated Catalysis, Richland, WA 99352 USA. RP Mei, DH (reprint author), Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Inst Integrated Catalysis, Richland, WA 99352 USA. EM donghai.mei@pnnl.gov; robert.dagle@pnnl.gov RI Mei, Donghai/A-2115-2012; Mei, Donghai/D-3251-2011 OI Mei, Donghai/0000-0002-0286-4182; FU United States Department of Energy (DOE)'s Bioenergy Technologies Office (BETO); Department of Energy's Office of Biological and Environmental Research; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was financially supported by the United States Department of Energy (DOE)'s Bioenergy Technologies Office (BETO) and performed at the Pacific Northwest National Laboratory (PNNL). PNNL is a multiprogram national laboratory operated for DOE by Battelle Memorial Institute. Computing time and advanced catalyst characterization use was granted by a user proposal at the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL). EMSL is a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at PNNL. 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 51 TC 6 Z9 6 U1 8 U2 43 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD JAN PY 2016 VL 6 IS 1 BP 315 EP 325 DI 10.1021/acscatal.5b01666 PG 11 WC Chemistry, Physical SC Chemistry GA DA3OK UT WOS:000367706800035 ER PT J AU Nguyen-Phan, TD Luo, S Voychok, D Llorca, J Graciani, J Sanz, JF Sallis, S Xu, WQ Bai, JM Piper, LFJ Polyansky, DE Fujita, E Senanayake, SD Stacchiola, DJ Rodriguez, JA AF Thuy-Duong Nguyen-Phan Luo, Si Voychok, Dimitriy Llorca, Jordi Graciani, Jesus Fernandez Sanz, Javier Sallis, Shawn Xu, Wenqian Bai, Jianming Piper, Louis F. J. Polyansky, Dmitry E. Fujita, Etsuko Senanayake, Sanjaya D. Stacchiola, Dario J. Rodriguez, Jose A. TI Visible Light-Driven H-2 Production over Highly Dispersed Ruthenia on Rutile TiO2 Nanorods SO ACS CATALYSIS LA English DT Article DE titanium; ruthenium; H-2 production; water splitting; heterojunction ID TITANIUM-DIOXIDE NANOMATERIALS; PHOTOCATALYTIC OXIDATION; CATALYTIC-PROPERTIES; HYDROGEN-PRODUCTION; PHASE-TRANSITION; RAMAN-SPECTRA; METAL-OXIDE; RUO2; NANOPARTICLES; SURFACES AB The immobilization of miniscule quantities of RuO2 (similar to 0.1%) onto one-dimensional (ID) TiO2 nanorods (NRs) allows H-2 evolution from water under visible light irradiation. Rod-like rutile TiO2 structures, exposing preferentially (110) surfaces, are shown to be critical for the deposition of RuO2 to enable photocatalytic activity in the visible region. The superior performance is rationalized on the basis of fundamental experimental studies and theoretical calculations, demonstrating that RuO2(110) grown as ID nanowires on rutile TiO2(110), which occurs only at extremely low loads of RuO2, leads to the formation of a heterointerface that efficiently adsorbs visible light. The surface defects, band gap narrowing, visible photoresponse, and favorable upward band bending at the heterointerface drastically facilitate the transfer and separation of photogenerated charge carriers. C1 [Thuy-Duong Nguyen-Phan; Luo, Si; Voychok, Dimitriy; Polyansky, Dmitry E.; Fujita, Etsuko; Senanayake, Sanjaya D.; Stacchiola, Dario J.; Rodriguez, Jose A.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. [Bai, Jianming] Brookhaven Natl Lab, Photon Sci Div, Upton, NY 11973 USA. [Luo, Si; Voychok, Dimitriy; Rodriguez, Jose A.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11790 USA. [Llorca, Jordi] Univ Politecn Cataluna, Inst Energy Technol, E-08028 Barcelona, Spain. [Llorca, Jordi] Univ Politecn Cataluna, Ctr Res NanoEngn, E-08028 Barcelona, Spain. [Graciani, Jesus; Fernandez Sanz, Javier] Univ Seville, Dept Phys Chem, E-41012 Seville, Spain. [Sallis, Shawn; Piper, Louis F. J.] SUNY Binghamton, Mat Sci & Engn, Binghamton, NY 13902 USA. [Xu, Wenqian] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. RP Rodriguez, JA (reprint author), Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. EM djs@bnl.gov; rodrigez@bnl.gov RI Stacchiola, Dario/B-1918-2009; Polyansky, Dmitry/C-1993-2009; Piper, Louis/C-2960-2011; COST, CM1104/I-8057-2015; Nguyen Phan, Thuy Duong/C-8751-2014; Senanayake, Sanjaya/D-4769-2009 OI Stacchiola, Dario/0000-0001-5494-3205; Polyansky, Dmitry/0000-0002-0824-2296; Piper, Louis/0000-0002-3421-3210; Senanayake, Sanjaya/0000-0003-3991-4232 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; Catalysis Science Program [DE-SC0012704]; Ministerio de Economia y Competitividad, Spain [CTQ2015-64669-P]; EU COST [CM1104]; EU FEDER; S3IP; Analytical and Diagnostics Laboratory at Binghamton University FX The research was performed at Brookhaven National Laboratory, supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, and Catalysis Science Program under contract No. DE-SC0012704. This work used resources of the Center for Functional Nanomaterials (CFN) and Advanced Photon Science - Argonne National Laboratory (APS-ANL), which are DOE Office of Science User Facilities. Dr. Viet Hung Pham (CFN) is acknowledged for Raman analysis. J.L. is Serra Hunter Fellow and is grateful to ENE2014-61715-EXP and ICREA Academia program. J. Graciani is grateful to the Ministerio de Economia y Competitividad, Spain (grant CTQ2015-64669-P), EU COST CM1104, and EU FEDER, for funding the theoretical calculations of this work. Computational resources for these calculations were provided by the Barcelona Supercomputing Center/Centro Nacional de Supercomputacion (Spain). S.S. and L.F.J.P. acknowledge support from the S3IP and Analytical and Diagnostics Laboratory at Binghamton University. NR 51 TC 9 Z9 9 U1 16 U2 66 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD JAN PY 2016 VL 6 IS 1 BP 407 EP 417 DI 10.1021/acscatal.5b02318 PG 11 WC Chemistry, Physical SC Chemistry GA DA3OK UT WOS:000367706800045 ER PT J AU Yan, LS Pu, YQ Bowden, M Ragauskas, AJ Yang, B AF Yan, Lishi Pu, Yunqiao Bowden, Mark Ragauskas, Arthur J. Yang, Bin TI Physiochemical Characterization of Lignocellulosic Biomass Dissolution by Flowthrough Pretreatment SO ACS SUSTAINABLE CHEMISTRY & ENGINEERING LA English DT Article DE Flowthrough pretreatment; Poplar wood; Cellulose; Hemicellulose; Lignin; Enzymatic hydrolysis; Depolymerization; Decrystallization ID CORN STOVER; SODIUM-HYDROXIDE; X-RAY; HYDROLYSIS; WATER; CELLULOSE; LIGNIN; XYLAN; ACID; DIFFRACTION AB Comprehensive understanding of biomass solubilization chemistry in aqueous pretreatment such as water-only and dilute acid flowthrough pretreatment is of fundamental importance to achieve the goal of valorizing biomass to fermentable sugars and lignin for biofuels production. In this study, poplar wood was flow-through pretreated by water-only or 0.05% (w/w) sulfuric acid at different temperatures (220-270 degrees C), flow rate (25 mL/min), and reaction times (8-90 min), resulting in significant disruption of the lignocellulosic biomass. Ion chromatography (IC), Fourier transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD) analysis, and solid state cross-polarization/magic angle spinning (CP/MAS) C-13 nuclear magnetic resonance (NMR) spectroscopy were applied to characterize the pretreated biomass whole slurries in order to reveal depolymerization as well as solubilization mechanism and identify unique dissolution structural features during these pretreatments. Results showed temperature-dependent cellulose decrystallization in flowthrough pretreatment. Crystalline cellulose was completely disrupted, and mostly converted amorphous cellulose and oligomers by water-only operation at 270 degrees C for 10 mm and by 0.05 wt % H2SO4 flowthrough pretreatment at 220 degrees C for 12 min. Flowthrough pretreatment with 0.05% (w/w) H2SO4 led to a greater disruption of structures in pretreated poplar at a lower temperature compared to water-only pretreatment. C1 [Yan, Lishi; Yang, Bin] Washington State Univ, Dept Biol Syst Engn, Bioprod Sci & Engn Lab, Richland, WA 99354 USA. [Yan, Lishi] Suzhou Univ Sci & Technol, Sch Chem Biol & Mat Engn, Suzhou 215009, Peoples R China. [Pu, Yunqiao; Ragauskas, Arthur J.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Bowden, Mark] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. [Ragauskas, Arthur J.] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. [Ragauskas, Arthur J.] Univ Tennessee, Dept Forestry Wildlife & Fisheries, Knoxville, TN 37996 USA. RP Yang, B (reprint author), Washington State Univ, Dept Biol Syst Engn, Bioprod Sci & Engn Lab, Richland, WA 99354 USA. EM binyang@tricity.wsu.edu RI Pu, Yunqiao/H-3206-2016; OI Pu, Yunqiao/0000-0003-2554-1447; Ragauskas, Arthur/0000-0002-3536-554X; yang, bin/0000-0003-1686-8800 FU DARPA Young Faculty Award [N66001-11-1-414]; Sun Grant-DOT Award [T0013G-A-Task 8]; National Science Foundation [1258504]; U.S. DOE-EERE [DE-EE0006112]; Department of Energy's Office of Biological and Environmental Research (BER) FX We are grateful to the DARPA Young Faculty Award No. N66001-11-1-414, The Sun Grant-DOT Award No. T0013G-A-Task 8, the National Science Foundation Award No. 1258504, and U.S. DOE-EERE No. DE-EE0006112 for funding this research. Part of this work was conducted at the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility located at the Pacific Northwest National Laboratory (PNNL) and sponsored by the Department of Energy's Office of Biological and Environmental Research (BER). We also thank Dr. Hongfei Wang and Ms. Marie S. Swita for insightful discussions. NR 31 TC 3 Z9 3 U1 5 U2 28 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 JAN PY 2016 VL 4 IS 1 BP 219 EP 227 DI 10.1021/acssuschemeng.5b01021 PG 9 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Engineering, Chemical SC Chemistry; Science & Technology - Other Topics; Engineering GA DA3OJ UT WOS:000367706700023 ER PT J AU Chen, XW Wang, W Ciesielski, P Trass, O Park, S Tao, L Tucker, MP AF Chen, Xiaowen Wang, Wei Ciesielski, Peter Trass, Olev Park, Sunkyu Tao, Ling Tucker, Melvin P. TI Improving Sugar Yields and Reducing Enzyme Loadings in the Deacetylation and Mechanical Refining (DMR) Process through Multistage Disk and Szego Refining and Corresponding Techno-Economic Analysis SO ACS SUSTAINABLE CHEMISTRY & ENGINEERING LA English DT Article DE Deacetylation; Alkaline pretreatment; Mechanical refining; Disk refining; Szego milling; Ethanol; Sugar; Biorefinery; Techno-economic analysis ID CLEAN FRACTIONATION PRETREATMENT; CORN STOVER; ACID PRETREATMENT; BIOMASS; DIGESTIBILITY; TECHNOLOGIES; HYDROLYSIS; PINE AB Deacetylation and mechanical refining (DMR) has the potential to be a highly efficient biochemical conversion process for converting biomass to low toxicity, high concentration sugar streams. To increase the cost-effectiveness of the DMR process, improvements in enzymatic sugar yields are needed, in addition to reducing the refining energy consumed, and decreasing the enzyme usage. In this study, a second refining step utilizing a Szego mill was introduced, resulting in significant improvements in sugar yields in enzymatic hydrolysis at equivalent or lower refining energy inputs. The multistage DMR process increased the monomeric glucose and xylose yields to approximately 90% and 84%, respectively, with an energy consumption of 200 kWh/ODMT. SEM imaging revealed that Szego milling caused significant surface disruption and severe maceration and delamination of the biomass structure. Our results show that the DMR process is a very promising process for the biorefinery industry in terms of economic feasibility. C1 [Chen, Xiaowen; Tao, Ling; Tucker, Melvin P.] Natl Renewable Energy Lab, Natl Bioenergy Ctr, Golden, CO 80401 USA. [Wang, Wei; Ciesielski, Peter] Natl Renewable Energy Lab, Biosci Ctr, Golden, CO 80401 USA. [Trass, Olev] Univ Toronto, Dept Chem Engn & Appl Chem, Toronto, ON M5S 3E5, Canada. [Park, Sunkyu] N Carolina State Univ, Dept Forest Biomat, Raleigh, NC 27695 USA. RP Chen, XW (reprint author), Natl Renewable Energy Lab, Natl Bioenergy Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM Xiaowen.Chen@nrel.gov; Melvin.Tucker@nrel.gov FU USA DOE's Bioenergy Technology Office FX We greatly appreciate the funding support from USA DOE's Bioenergy Technology Office. NR 30 TC 3 Z9 3 U1 6 U2 12 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 JAN PY 2016 VL 4 IS 1 BP 324 EP 333 DI 10.1021/acssuschemeng.5b01242 PG 10 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Engineering, Chemical SC Chemistry; Science & Technology - Other Topics; Engineering GA DA3OJ UT WOS:000367706700035 ER PT J AU Heitman, KN Dahlgren, FS Drexler, NA Massung, RF Behravesh, CB AF Heitman, Kristen Nichols Dahlgren, F. Scott Drexler, Naomi A. Massung, Robert F. Behravesh, Casey Barton TI Increasing Incidence of Ehrlichiosis in the United States: A Summary of National Surveillance of Ehrlichia chaffeensis and Ehrlichia ewingii Infections in the United States, 2008-2012 SO AMERICAN JOURNAL OF TROPICAL MEDICINE AND HYGIENE LA English DT Article ID MOUNTAIN-SPOTTED-FEVER; HEALTH-CARE PROVIDERS; HUMAN MONOCYTIC EHRLICHIOSIS; WHITE-TAILED DEER; TRANSPLANT RECIPIENT; GRANULOCYTIC EHRLICHIOSIS; AMBLYOMMA-AMERICANUM; EMERGING PATHOGEN; CHILDREN; DOXYCYCLINE AB Human ehrlichiosis is a potentially fatal disease caused by Ehrlichia chaffeensis and Ehrlichia ewingii. Cases of ehrlichiosis are reported to Centers for Disease Control and Prevention through two national surveillance systems: Nationally Notifiable Diseases Surveillance System (NNDSS) and Case Report Forms. During 2008-2012, 4,613 cases of E. chaffeensis infections were reported through NNDSS. The incidence rate (IR) was 3.2 cases per million person-years (PYs). The hospitalization rate (HR) was 57% and the case fatality rate (CFR) was 1%. Children aged < 5 years had the highest CFR of 4%. During 2008-2012, 55 cases of E. ewingii infection were reported through NNDSS. The national IR was 0.04 cases per million PY. The HR was 77%; no deaths were reported. Immunosuppressive conditions were reported by 26% of cases. The overall rate for ehrlichiosis has increased 4-fold since 2000. Although previous literature suggests E. ewingii primarily affects those who are immunocompromised, this report shows most cases occurred among immunocompetent patients. This is the first report to show children aged < 5 years with ehrlichiosis have an increased CFR, relative to older patients. Ongoing surveillance and reporting of tick-borne diseases are critical to inform public health practice and guide disease treatment and prevention efforts. C1 [Heitman, Kristen Nichols; Dahlgren, F. Scott; Drexler, Naomi A.; Massung, Robert F.; Behravesh, Casey Barton] Ctr Dis Control & Prevent, Rickettsial Zoonoses Branch, Atlanta, GA 30329 USA. ORISE, Oak Ridge, TN USA. RP Heitman, KN (reprint author), Ctr Dis Control & Prevent, 1600 Clifton Rd NE,MS A30, Atlanta, GA 30329 USA. EM wwd7@cdc.gov; iot0@cdc.gov; isj3@cdc.gov; rfm2@cdc.gov; dlx9@cdc.gov NR 48 TC 3 Z9 3 U1 2 U2 6 PU AMER SOC TROP MED & HYGIENE PI MCLEAN PA 8000 WESTPARK DR, STE 130, MCLEAN, VA 22101 USA SN 0002-9637 EI 1476-1645 J9 AM J TROP MED HYG JI Am. J. Trop. Med. Hyg. PD JAN PY 2016 VL 94 IS 1 BP 52 EP 60 DI 10.4269/ajtmh.15-0540 PG 9 WC Public, Environmental & Occupational Health; Tropical Medicine SC Public, Environmental & Occupational Health; Tropical Medicine GA DA3NX UT WOS:000367705500009 ER PT J AU Kim, JS Hwang, JS Kim, ES Kim, BJ Oh, CH AF Kim, Jae Soon Hwang, Jin-Seok Kim, Eung Soo Kim, Byung Jun Oh, Chang Ho TI Experimental study on fundamental phenomena in HTGR small break air-ingress accident SO ANNALS OF NUCLEAR ENERGY LA English DT Article DE HTGR; Air ingress; Small break; Density gradient driven flow AB This study experimentally investigates fundamental phenomena in the HTGR small break air-ingress accident. Several important parameters including density ratio, break angle, break size, and main flow velocity are considered in the measurement and the analysis. The test-section is made of a circular pipe with small holes drilled around the surface and it is installed in the helium/air flow circulation loop. Oxygen concentrations and flow rates are recorded during the tests with fixed break angles, break sizes, and flow velocities for measurement of the air-ingress rates. According to the experimental results, the higher density difference leads to the higher rates of air-ingress with large sensitivity of the break angles. It is also found that the break angle significantly affects the air-ingress rates, which is gradually increased from 0 degrees to 120 degrees and suddenly decreased to 180 degrees. The minimum air ingress rate is found at 00 and the maximum, at 110 degrees. The air-ingress rate increases with the break size due to the increased flow-exchange area. However, it is not directly proportional to the break area due to the complexity of the phenomena. The increased flow velocity in the channel inside enhances the air-ingress process. However, among all the parameters, the main flow velocity exhibits the lowest effect on this process. In this study, the Froude Number relevant to the small break air-ingress conditions are newly defined considering both heavy and light fluids, and break angles. Based on this definition, the experimental data can be well rearranged and collected. Finally, this study develops and proposes a non-dimensional parameter and a criteria for determination of the small break air-ingress flow regimes. As a result, the non-dimensional parameter higher than 0.49 indicates that the air-ingress is mainly controlled by density gradient effect. On the other hand, that lower than 0.47 indicates that the other effects such as inertia or diffusion are dominant air-ingress mechanisms. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Kim, Jae Soon; Hwang, Jin-Seok; Kim, Eung Soo] Seoul Natl Univ, Dept Nucl Engn, Seoul 151742, South Korea. [Kim, Byung Jun] Korea Inst Ind Technol, Busan 618230, South Korea. [Oh, Chang Ho] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Kim, ES (reprint author), Seoul Natl Univ, Dept Nucl Engn, Seoul 151742, South Korea. EM kes7741@snu.ac.kr FU Nuclear Safety Research Program through the Korea Radiation Safety Foundation (KORSAFe); Nuclear Safety and Security Commission (NSSC), Republic of Korea [1403005]; National Research Foundation of Korea (NRF) Grant - Ministry of Science, ICT & Future Planning (MSIP) [0666-20150009] FX This work was supported by the Nuclear Safety Research Program through the Korea Radiation Safety Foundation (KORSAFe) and the Nuclear Safety and Security Commission (NSSC), Republic of Korea (Grant No. 1403005). This work was also supported by the National Research Foundation of Korea (NRF) Grant funded by the Ministry of Science, ICT & Future Planning (MSIP) (No. 0666-20150009). NR 14 TC 0 Z9 0 U1 2 U2 2 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0306-4549 J9 ANN NUCL ENERGY JI Ann. Nucl. Energy PD JAN PY 2016 VL 87 BP 145 EP 156 DI 10.1016/j.anucene.2015.08.012 PN 2 PG 12 WC Nuclear Science & Technology SC Nuclear Science & Technology GA DA3LE UT WOS:000367697800017 ER PT J AU Gauld, IC Giaquinto, JM Delashmitt, JS Hu, J Ilas, G Haverlock, TJ Romano, C AF Gauld, I. C. Giaquinto, J. M. Delashmitt, J. S. Hu, J. Ilas, G. Haverlock, T. J. Romano, C. TI Re-evaluation of spent nuclear fuel assay data for the Three Mile Island unit 1 reactor and application to code validation SO ANNALS OF NUCLEAR ENERGY LA English DT Article DE Three Mile Island unit 1 reactor; Spent fuel radiochemical analysis; Inductively coupled plasma mass spectrometry with isotopic dilution; Isotopic assay benchmark data; SCALE nuclear systems modeling and simulation code ID SCALE; CAPABILITIES; TECHNOLOGY; DEPLETION; SCIENCE AB Destructive radiochemical assay measurements of spent nuclear fuel rod segments from an assembly irradiated in the Three Mile Island unit 1 (TMI-1) pressurized water reactor have been performed at Oak Ridge National Laboratory (ORNL). Assay data are reported for five samples from two fuel rods of the same assembly. The TMI-1 assembly was a 15 x 15 design with an initial enrichment of 4.013 wt% U-235, and the measured samples achieved burnups between 45.5 and 54.5 gigawatt days per metric ton of initial uranium (GWd/t). Measurements were performed mainly using inductively coupled plasma mass spectrometry after elemental separation via high performance liquid chromatography. High precision measurements were achieved using isotope dilution techniques for many of the lanthanides, uranium, and plutonium isotopes. Measurements are reported for more than 50 different isotopes and 16 elements. One of the two TMI-1 fuel rods measured in this work had been measured previously by Argonne National Laboratory (ANL); and these data have been widely used to support code and nuclear data validation. The recent measurements performed by ORNL provided an important opportunity to independently cross check results against previous measurements performed at ANL. These measurements serve to improve confidence in the data, to verify reported uncertainties, and to investigate previous anomalies noted in the plutonium measurements. The measured nuclide concentrations are used to validate burnup calculations using the SCALE nuclear systems modeling and simulation code suite. These results show that the new measurements provide reliable benchmark data for computer code validation. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Gauld, I. C.; Giaquinto, J. M.; Delashmitt, J. S.; Hu, J.; Ilas, G.; Haverlock, T. J.; Romano, C.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Gauld, IC (reprint author), Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA. EM gauldi@ornl.gov OI Gauld, Ian/0000-0002-3893-7515; Ilas, Germina/0000-0003-4222-6393 FU U.S. Department of Energy, Office of Defense Nuclear Nonproliferation RD (NA-22) [DE-AC05-00OR22725]; U.S. Department of Energy, Office of Nonproliferation and Arms Control (NA-24) [DE-AC05-00OR22725] FX This work was supported by the U.S. Department of Energy, Office of Defense Nuclear Nonproliferation R&D (NA-22) and Office of Nonproliferation and Arms Control (NA-24) under contract No. DE-AC05-00OR22725. Acquisition of the spent fuel rod sections from ANL that were used in this work was coordinated under previous activities of the Office of Civilian Radioactive Waste Management, Yucca Mountain Project. NR 29 TC 2 Z9 2 U1 3 U2 8 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0306-4549 J9 ANN NUCL ENERGY JI Ann. Nucl. Energy PD JAN PY 2016 VL 87 BP 267 EP 281 DI 10.1016/j.anucene.2015.08.026 PN 2 PG 15 WC Nuclear Science & Technology SC Nuclear Science & Technology GA DA3LE UT WOS:000367697800030 ER PT J AU Reichenberger, MA Unruh, TC Ugorowski, PB Ito, T Roberts, JA Stevenson, SR Nichols, DM McGregor, DS AF Reichenberger, Michael A. Unruh, Troy C. Ugorowski, Philip B. Ito, Takashi Roberts, Jeremy A. Stevenson, Sarah R. Nichols, Daniel M. McGregor, Douglas S. TI Micro-Pocket Fission Detectors (MPFDs) for in-core neutron detection SO ANNALS OF NUCLEAR ENERGY LA English DT Article DE Reactor instrumentation; Fission chamber; Neutron detector; Micro-Pocket Fission Detectors AB Neutron sensors capable of real-time measurement of neutrons in high-flux environments are necessary for tests aimed at demonstrating the performance of experimental nuclear reactor fuels and materials in material test reactors (MTRs). In-core Micro-Pocket Fission Detectors (MPFDs) have been studied at Kansas State University for many years. Previous MPFD prototypes were successfully built and tested with promising results. Efforts are now underway to develop advanced MPFDs with radiation-resistant, high-temperature materials capable of withstanding irradiation test conditions in high performance material and test reactors. Stackable MPFDs have been designed, built, and successfully demonstrated as in-core neutron sensors. Advances in the electrodeposition and measurement of neutron reactive material, along with refinements to composition optimization simulations, have enhanced the capabilities of contemporary MPFDs. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Reichenberger, Michael A.; Ugorowski, Philip B.; Roberts, Jeremy A.; Stevenson, Sarah R.; Nichols, Daniel M.; McGregor, Douglas S.] Kansas State Univ, Mech & Nucl Engn Dept, SMART Lab, Manhattan, KS 66506 USA. [Unruh, Troy C.] Idaho Natl Lab, Idaho Falls, ID 83415 USA. [Ito, Takashi] Kansas State Univ, Dept Chem, Manhattan, KS 66506 USA. RP Reichenberger, MA (reprint author), Kansas State Univ, Mech & Nucl Engn Dept, SMART Lab, Manhattan, KS 66506 USA. RI Ito, Takashi/A-4193-2008; OI Ito, Takashi/0000-0001-7443-3157; Reichenberger, Michael/0000-0001-8749-4645 FU US Department of Energy Office of Nuclear Energy under DOE-NE Idaho Operations Office Contract [DE-AC07 05ID14517]; US Department of Energy Office of Nuclear Energy [DE-NE0008305] FX Portions of this work were supported by the US Department of Energy Office of Nuclear Energy under DOE-NE Idaho Operations Office Contract DE-AC07 05ID14517 & US Department of Energy Office of Nuclear Energy under DE-NE0008305. The authors thank Dr. Amy Betz and the Kansas State University Multiphase Microfluidics Laboratory for use of equipment and assistance in machining shadow masks for this work. NR 14 TC 0 Z9 0 U1 0 U2 4 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0306-4549 J9 ANN NUCL ENERGY JI Ann. Nucl. Energy PD JAN PY 2016 VL 87 BP 318 EP 323 DI 10.1016/j.anucene.2015.08.022 PN 2 PG 6 WC Nuclear Science & Technology SC Nuclear Science & Technology GA DA3LE UT WOS:000367697800035 ER PT J AU Zou, L Zhao, HH Zhang, HB AF Zou, Ling Zhao, Haihua Zhang, Hongbin TI Numerical implementation, verification and validation of two-phase flow four-equation drift flux model with Jacobian-free Newton-Krylov method SO ANNALS OF NUCLEAR ENERGY LA English DT Article DE Drift flux model; Jacobian-free Newton-Krylov method; Verification; Validation ID 8 X 8; EQUATIONS; TASS/SMR; SYSTEMS; SCHEME; SMART AB This paper presents a numerical investigation on using the Jacobian-free Newton-Krylov (JENK) method to solve the two-phase flow four-equation drift flux model with realistic constitutive correlations ('closure models'). The drift flux model is based on Isshi and his collaborators' work. Additional constitutive correlations for vertical channel flow, such as two-phase flow pressure drop, flow regime map, wall boiling and interfacial heat transfer models, were taken from the RELAP5-3D Code Manual and included to complete the model. The staggered grid finite volume method and fully implicit backward Euler method was used for the spatial discretization and time integration schemes, respectively. The Jacobian-free Newton-Krylov method shows no difficulty in solving the two-phase flow drift flux model with a discrete flow regime map. In addition to the Jacobian-free approach, the preconditioning matrix is obtained by using the default finite differencing method provided in the PETSc package, and consequently the labor-intensive implementation of complex analytical Jacobian matrix is avoided. Extensive and successful numerical verification and validation have been performed to prove the correct implementation of the models and methods. Code-to-code comparison with RELAP5-3D has further demonstrated the successful implementation of the drift flux model. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Zou, Ling; Zhao, Haihua; Zhang, Hongbin] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Zou, L (reprint author), Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA. EM ling.zou@inl.gov RI Zou, Ling/D-7577-2016 OI Zou, Ling/0000-0003-0664-0474 FU United States (U.S.) Department of Energy under Department of Energy Idaho Operations Office [DE-AC07-05ID14517] FX This work is supported by the United States (U.S.) Department of Energy, under Department of Energy Idaho Operations Office Contract DE-AC07-05ID14517. Accordingly, the U.S. Government retains a nonexclusive, royalty-free license to publish or reproduce the published form of this contribution, or allow others to do so, for U.S. Government purposes. NR 37 TC 6 Z9 6 U1 1 U2 5 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0306-4549 J9 ANN NUCL ENERGY JI Ann. Nucl. Energy PD JAN PY 2016 VL 87 BP 707 EP 719 DI 10.1016/j.anucene.2015.07.033 PN 2 PG 13 WC Nuclear Science & Technology SC Nuclear Science & Technology GA DA3LE UT WOS:000367697800075 ER PT J AU Goorley, T James, M Booth, T Brown, F Bull, J Cox, LJ Durkee, J Elson, J Fensin, M Forster, RA Hendricks, J Hughes, HG Johns, R Kiedrowski, B Martz, R Mashnik, S McKinney, G Pelowitz, D Prael, R Sweezy, J Waters, L Wilcox, T Zukaitis, T AF Goorley, T. James, M. Booth, T. Brown, F. Bull, J. Cox, L. J. Durkee, J. Elson, J. Fensin, M. Forster, R. A. Hendricks, J. Hughes, H. G. Johns, R. Kiedrowski, B. Martz, R. Mashnik, S. McKinney, G. Pelowitz, D. Prael, R. Sweezy, J. Waters, L. Wilcox, T. Zukaitis, T. TI Features of MCNP6 SO ANNALS OF NUCLEAR ENERGY LA English DT Article DE Monte Carlo; Particle transport; MCNP; MCNP6 ID INTRANUCLEAR CASCADE CALCULATION; NUCLEAR-DATA; VERIFICATION; ENDF/B-VII.0; TECHNOLOGY; SCIENCE; YIELDS; MODEL AB MCNP6 can be described as the merger of MCNP5 and MCNPX capabilities, but it is much more than the sum of these two computer codes. MCNP6 is the result of six years of effort by the MCNP5 and MCNPX code development teams. These groups of people, residing in Los Alamos National Laboratory's X Computational Physics Division, Monte Carlo Codes Group (XCP-3) and Nuclear Engineering and Nonproliferation Division, Radiation Transport Modeling Team (NEN-5) respectively, have combined their code development efforts to produce the next evolution of MCNP. While maintenance and major bug fixes will continue for MCNP5 1.60 and MCNPX 2.7.0 for upcoming years, new code development capabilities only will be developed and released in MCNP6. In fact, the initial release of MCNP6 contains numerous new features not previously found in either code. These new features are summarized in this document. Packaged with MCNP6 is also the new production release of the ENDF/B-VII.1 nuclear data files usable by MCNP. The high quality of the overall merged code, usefulness of these new features, along with the desire in the user community to start using the merged code, have led us to make the first MCNP6 production release: MCNP6 version 1. High confidence in the MCNP6 code is based on its performance with the verification and validation test suites, comparisons to its predecessor codes, our automated nightly software debugger tests, the underlying high quality nuclear and atomic databases, and significant testing by many beta testers. (C) 2015 Published by Elsevier Ltd. C1 [Goorley, T.; Brown, F.; Bull, J.; Cox, L. J.; Forster, R. A.; Hughes, H. G.; Kiedrowski, B.; Martz, R.; Mashnik, S.; Prael, R.; Sweezy, J.; Zukaitis, T.] Los Alamos Natl Lab, Grp XCP 3, Los Alamos, NM 87545 USA. [James, M.; Durkee, J.; Elson, J.; Fensin, M.; Hendricks, J.; Johns, R.; McKinney, G.; Pelowitz, D.; Waters, L.; Wilcox, T.] Los Alamos Natl Lab, Grp NEN 5, Los Alamos, NM 87545 USA. [Booth, T.] Los Alamos Natl Lab, Grp XCP 7, Los Alamos, NM 87545 USA. RP Hughes, HG (reprint author), Los Alamos Natl Lab, Grp XCP 3, MS A143, Los Alamos, NM 87545 USA. EM hgh@lanl.gov FU US Department of Energy's National Nuclear Security Administration-Advanced Simulation and Computing (NNSA-ASC); Nuclear Criticality Safety Program (NCSP); Department of Defense; Department of Homeland Security FX MCNP development over the last ten years has been supported by funding from the US Department of Energy's National Nuclear Security Administration-Advanced Simulation and Computing (NNSA-ASC), Nuclear Criticality Safety Program (NCSP), Department of Defense, and Department of Homeland Security. We thank these sponsors. NR 59 TC 2 Z9 2 U1 2 U2 9 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0306-4549 J9 ANN NUCL ENERGY JI Ann. Nucl. Energy PD JAN PY 2016 VL 87 BP 772 EP 783 DI 10.1016/j.anucene.2015.02.020 PN 2 PG 12 WC Nuclear Science & Technology SC Nuclear Science & Technology GA DA3LE UT WOS:000367697800081 ER PT J AU Hall, J Aalseth, CE Bonicalzi, RM Brandenberger, JM Day, AR Humble, PH Mace, EK Panisko, ME Seifert, A AF Hall, Jeter Aalseth, Craig E. Bonicalzi, Ricco M. Brandenberger, Jill M. Day, Anthony R. Humble, Paul H. Mace, Emily K. Panisko, Mark E. Seifert, Allen TI Ar-39/Ar measurements using ultra-low background proportional counters SO APPLIED RADIATION AND ISOTOPES LA English DT Article DE Water age-dating; Ar-39; Low level couning ID COUNTING SYSTEM; ARGON AB Age-dating groundwater and seawater using the Ar-39/Ar ratio is an important tool to understand water mass-flow rates and mean residence time. Low-background proportional counters developed at Pacific Northwest National Laboratory use mixtures of argon and methane as counting gas. We demonstrate sensitivity to Ar-39 by comparing geological (ancient) argon recovered from a carbon dioxide gas well and commercial argon. The demonstrated sensitivity to the Ar-39/Ar ratio is sufficient to date water masses as old as 1000 years. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Hall, Jeter; Aalseth, Craig E.; Bonicalzi, Ricco M.; Brandenberger, Jill M.; Day, Anthony R.; Humble, Paul H.; Mace, Emily K.; Panisko, Mark E.; Seifert, Allen] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Hall, J (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd, Richland, WA 99352 USA. EM jeter@pnnl.gov RI Humble, Paul/K-1961-2012 OI Humble, Paul/0000-0002-2632-6557 NR 21 TC 0 Z9 0 U1 1 U2 6 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0969-8043 J9 APPL RADIAT ISOTOPES JI Appl. Radiat. Isot. PD JAN PY 2016 VL 107 BP 187 EP 190 DI 10.1016/j.apradiso.2015.10.006 PG 4 WC Chemistry, Inorganic & Nuclear; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging SC Chemistry; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging GA CZ9IC UT WOS:000367410300031 PM 26516993 ER PT J AU Gharibyan, N Moody, KJ Tumey, SJ Brown, TA Despotopulos, JD Faye, SA Roberts, KE Shaughnessy, DA AF Gharibyan, N. Moody, K. J. Tumey, S. J. Brown, T. A. Despotopulos, J. D. Faye, S. A. Roberts, K. E. Shaughnessy, D. A. TI Production and separation of carrier-free Be-7 SO APPLIED RADIATION AND ISOTOPES LA English DT Article DE Be-7; Carrier-free; CAMS; Ion-exchange; Nuclear forensics ID BERYLLIUM-7; ATMOSPHERE; RATES AB A high-purity carrier-free Be-7 was efficiently isolated following proton bombardment of a lithium hydroxide-aluminum target. The separation of beryllium from lithium and aluminum was achieved through a hydrochloric acid elution system utilizing cation exchange chromatography. The beryllium recovery, +99%, was assessed through gamma spectroscopy while the chemical purity was established by mass spectrometry. The decontamination factors of beryllium from lithium and aluminum were determined to be 6900 and 300, respectively. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Gharibyan, N.; Moody, K. J.; Despotopulos, J. D.; Roberts, K. E.; Shaughnessy, D. A.] Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, Livermore, CA 94551 USA. [Tumey, S. J.; Brown, T. A.] Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, Livermore, CA 94551 USA. [Faye, S. A.] Univ Calif Berkeley, Dept Nucl Engn, Berkeley, CA 94720 USA. RP Gharibyan, N (reprint author), Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, 7000 East Ave L-236, Livermore, CA 94551 USA. EM gharibyan1@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Nuclear Science and Security Consortium through the Department of Energy National Nuclear Security Administration [DE-NA0000979] FX The authors would like to acknowledge Jason Burke for help with the target chamber assembly and design, Rachel Lindvall for the mass-spectrometry measurements and Phil Torretto and Todd Wooddy for support of the Nuclear Counting Facility. 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 in part by the Nuclear Science and Security Consortium through the Department of Energy National Nuclear Security Administration under Award no. DE-NA0000979. NR 14 TC 0 Z9 0 U1 5 U2 9 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0969-8043 J9 APPL RADIAT ISOTOPES JI Appl. Radiat. Isot. PD JAN PY 2016 VL 107 BP 199 EP 202 DI 10.1016/j.apradiso.2015.10.028 PG 4 WC Chemistry, Inorganic & Nuclear; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging SC Chemistry; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging GA CZ9IC UT WOS:000367410300034 PM 26524406 ER PT J AU Adam, J Chilap, VV Furman, VI Kadykov, MG Khushvaktov, J Pronskikh, VS Solnyshkin, AA Stegailov, VI Suchopar, M Tsoupko-Sitnikov, VM Tyutyunnikov, SI Vrzalova, J Wagner, V Zavorka, L AF Adam, J. Chilap, V. V. Furman, V. I. Kadykov, M. G. Khushvaktov, J. Pronskikh, V. S. Solnyshkin, A. A. Stegailov, V. I. Suchopar, M. Tsoupko-Sitnikov, V. M. Tyutyunnikov, S. I. Vrzalova, J. Wagner, V. Zavorka, L. TI Study of secondary neutron interactions with Th-232, I-129, and I-127 nuclei with the uranium assembly "QUINTA" at 2, 4, and 8 GeV deuteron beams of the JINR Nuclotron accelerator SO APPLIED RADIATION AND ISOTOPES LA English DT Article DE Transmutation; Fission reactions; Accelerator driven system ID REACTION-RATES; TRANSMUTATION; SPECTRUM; PU-238; NP-237; TARGET; GAMMA AB The natural uranium assembly, "QUINTA", was irradiated with 2, 4, and 8 GeV deuterons. The Th-232, I-127, and I-129 samples have been exposed to secondary neutrons produced in the assembly at a 20-cm radial distance from the deuteron beam axis. The spectra of gamma rays emitted by the activated Th-232, I-127, and I-129 samples have been analyzed and several tens of product nuclei have been identified. For each of those products, neutron-induced reaction rates have been determined. The transmutation power for the I-129 samples is estimated. Experimental results were compared to those calculated with well-known stochastic and deterministic codes. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Adam, J.; Furman, V. I.; Kadykov, M. G.; Khushvaktov, J.; Pronskikh, V. S.; Solnyshkin, A. A.; Stegailov, V. I.; Tsoupko-Sitnikov, V. M.; Tyutyunnikov, S. I.; Vrzalova, J.; Zavorka, L.] Joint Inst Nucl Res, Dubna, Russia. [Adam, J.; Suchopar, M.; Wagner, V.] Nucl Phys Inst ASCR PRI, Prague, Czech Republic. [Chilap, V. V.] Ctr Phys & Tech Projects Atomenergomash, Moscow, Russia. [Pronskikh, V. S.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. RP Khushvaktov, J (reprint author), Joint Inst Nucl Res, Dubna, Russia. EM khushvaktov@jinr.ru NR 33 TC 1 Z9 1 U1 2 U2 5 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0969-8043 J9 APPL RADIAT ISOTOPES JI Appl. Radiat. Isot. PD JAN PY 2016 VL 107 BP 225 EP 233 DI 10.1016/j.apradiso.2015.11.002 PG 9 WC Chemistry, Inorganic & Nuclear; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging SC Chemistry; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging GA CZ9IC UT WOS:000367410300039 PM 26556554 ER PT J AU Rim, D Gall, ET Maddalena, RL Nazaroff, WW AF Rim, Donghyun Gall, Elliott T. Maddalena, Randy L. Nazaroff, William W. TI Ozone reaction with interior building materials: Influence of diurnal ozone variation, temperature and humidity SO ATMOSPHERIC ENVIRONMENT LA English DT Article DE Deposition velocity; Reaction probability; Exposure; Surface aging; Regeneration ID INDOOR AIR; DEPOSITION VELOCITIES; REACTION PROBABILITIES; SECONDARY EMISSIONS; ORGANIC-COMPOUNDS; OUTDOOR OZONE; DECAY-RATES; REMOVAL; CHEMISTRY; PRODUCTS AB Elevated tropospheric ozone concentrations are associated with increased morbidity and mortality. Indoor ozone chemistry affects human exposure to ozone and reaction products that also may adversely affect health and comfort. Reactive uptake of ozone has been characterized for many building materials; however, scant information is available on how diurnal variation of ambient ozone influences ozone reaction with indoor surfaces. The primary objective of this study is to investigate ozone-surface reactions in response to a diurnally varying ozone exposure for three common building materials: ceiling tile, painted drywall, and carpet tile. A secondary objective is to examine the effects of air temperature and humidity. A third goal is to explore how conditioning of materials in an occupied office building might influence subsequent ozone-surface reactions. Experiments were performed at bench-scale with inlet ozone concentrations varied to simulate daytime (ozone elevated) and nighttime (ozone-free in these experiments) periods. To simulate office conditions, experiments were conducted at two temperatures (22 degrees C and 28 degrees C) and three relative humidity values (25%, 50%, 75%). Effects of indoor surface exposures were examined by placing material samples in an occupied office and repeating bench-scale characterization after exposure periods of 1 and 2 months. Deposition velocities were observed to be highest during the initial hour of ozone exposure with slow decrease in the subsequent hours of simulated daytime conditions. Daily-average ozone reaction probabilities for fresh materials are in the respective ranges of (1.7-2.7) x 10(-5), (2.8-4.7) x 10(-5), and (3.0-4.5) x 10(-5) for ceiling tile, painted drywall, and carpet tile. The reaction probability decreases by 7%-47% across the three test materials after two 8-h periods of ozone exposure. Measurements with the samples from an occupied office reveal that deposition velocity can decrease or increase with time. Influence of temperature and humidity on ozone-surface reactivity was not strong. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Rim, Donghyun] Penn State Univ, Architectural Engn Dept, University Pk, PA 16802 USA. [Gall, Elliott T.] Nanyang Technol Univ, Singapore 138602, Singapore. [Gall, Elliott T.] Berkeley Educ Alliance Res Singapore, Singapore 138602, Singapore. [Gall, Elliott T.] Portland State Univ, Dept Mech & Mat Engn, Portland, OR 97207 USA. [Maddalena, Randy L.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Indoor Environm Dept, Berkeley, CA 94720 USA. [Nazaroff, William W.] Univ Calif Berkeley, Civil & Environm Engn Dept, Berkeley, CA 94720 USA. RP Rim, D (reprint author), Penn State Univ, Engn Unit A 104, University Pk, PA 16802 USA. EM drim@psu.edu OI Gall, Elliott/0000-0003-1351-0547 FU Republic of Singapore's National Research Foundation FX This research was funded by the Republic of Singapore's National Research Foundation through a grant to the Berkeley Education Alliance for Research in Singapore (BEARS) for the Singapore-Berkeley Building Efficiency and Sustainability in the Tropics (SinBerBEST) Program. BEARS has been established by the University of California, Berkeley as a center for intellectual excellence in research and education in Singapore. NR 47 TC 2 Z9 2 U1 8 U2 22 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1352-2310 EI 1873-2844 J9 ATMOS ENVIRON JI Atmos. Environ. PD JAN PY 2016 VL 125 BP 15 EP 23 DI 10.1016/j.atmosenv.2015.10.093 PN A PG 9 WC Environmental Sciences; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA DA2OU UT WOS:000367636500003 ER PT J AU Annesley, T Diamandis, E Bachmann, L Hanash, S Hart, B Javahery, R Singh, R Smith, R AF Annesley, Thomas Diamandis, Eleftherios Bachmann, Lorin Hanash, Samir Hart, Bradley Javahery, Reza Singh, Ravinder Smith, Richard TI A Spectrum of Views on Clinical Mass Spectrometry SO CLINICAL CHEMISTRY LA English DT Editorial Material C1 [Annesley, Thomas] Univ Michigan Hlth Syst, Dept Pathol, Ann Arbor, MI USA. [Diamandis, Eleftherios] Univ Toronto, Dept Lab Med & Pathobiol, Toronto, ON, Canada. [Bachmann, Lorin] Virginia Commonwealth Univ Hlth Syst, Clin Chem, Richmond, VA USA. [Hanash, Samir] Univ Texas MD Anderson Canc Ctr, Canc Prevent, Houston, TX 77030 USA. [Hart, Bradley] Thermo Fisher Sci, LSMS Translat Res IVD Toxicol, Chromatog & Mass Spectrometry Div, Waltham, MA USA. [Javahery, Reza] Ionis Mass Spectrometry, Bolton, ON, Canada. [Singh, Ravinder] Mayo Clin, Mayo Clin Endocrine Lab, Rochester, MN USA. [Smith, Richard] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Smith, Richard] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. RP Annesley, T (reprint author), Univ Hosp Rm 2G332,1500 East Med Ctr Dr, Ann Arbor, MI 48109 USA. EM annesley@umich.edu FU NCI NIH HHS [P30 CA016672] NR 0 TC 7 Z9 7 U1 2 U2 8 PU AMER ASSOC CLINICAL CHEMISTRY PI WASHINGTON PA 2101 L STREET NW, SUITE 202, WASHINGTON, DC 20037-1526 USA SN 0009-9147 EI 1530-8561 J9 CLIN CHEM JI Clin. Chem. PD JAN PY 2016 VL 62 IS 1 BP 30 EP 36 DI 10.1373/clinchem.2015.250258 PG 7 WC Medical Laboratory Technology SC Medical Laboratory Technology GA DA3NC UT WOS:000367703400008 PM 26553793 ER PT J AU Hoofnagle, AN Whiteaker, JR Carr, SA Kuhn, E Liu, T Massoni, SA Thomas, SN Townsend, RR Zimmerman, LJ Boja, E Chen, J Crimmins, DL Davies, SR Gao, YG Hiltke, TR Ketchum, KA Kinsinger, CR Mesri, M Meyer, MR Qian, WJ Schoenherr, RM Scott, MG Shi, TJ Whiteley, GR Wrobel, JA Wu, CC Ackermann, BL Aebersold, R Barnidge, DR Bunk, DM Clarke, N Fishman, JB Grant, RP Kusebauch, U Kushnir, MM Lowenthal, MS Moritz, RL Neubert, H Patterson, SD Rockwood, AL Rogers, J Singh, RJ Van Eyk, JE Wong, SH Zhang, SC Chan, DW Chen, X Ellis, MJ Liebler, DC Rodland, KD Rodriguez, H Smith, RD Zhang, Z Zhang, H Paulovich, AG AF Hoofnagle, Andrew N. Whiteaker, Jeffrey R. Carr, Steven A. Kuhn, Eric Liu, Tao Massoni, Sam A. Thomas, Stefani N. Townsend, R. Reid Zimmerman, Lisa J. Boja, Emily Chen, Jing Crimmins, Daniel L. Davies, Sherri R. Gao, Yugian Hiltke, Tara R. Ketchum, Karen A. Kinsinger, Christopher R. Mesri, Mehdi Meyer, Matthew R. Qian, Wei-Jun Schoenherr, Regine M. Scott, Mitchell G. Shi, Tujin Whiteley, Gordon R. Wrobel, John A. Wu, Chaochao Ackermann, Brad L. Aebersold, Ruedi Barnidge, David R. Bunk, David M. Clarke, Nigel Fishman, Jordan B. Grant, Russ P. Kusebauch, Ulrike Kushnir, Mark M. Lowenthal, Mark S. Moritz, Robert L. Neubert, Hendrik Patterson, Scott D. Rockwood, Alan L. Rogers, John Singh, Ravinder J. Van Eyk, Jennifer E. Wong, Steven H. Zhang, Shucha Chan, Daniel W. Chen, Xian Ellis, Matthew J. Liebler, Daniel C. Rodland, Karin D. Rodriguez, Henry Smith, Richard D. Zhang, Zhen Zhang, Hui Paulovich, Amanda G. TI Recommendations for the Generation, Quantification, Storage, and Handling of Peptides Used for Mass Spectrometry-Based Assays SO CLINICAL CHEMISTRY LA English DT Article ID AMINO-ACID-ANALYSIS; PERFORMANCE LIQUID-CHROMATOGRAPHY; PROTEIN QUANTIFICATION; ISOTOPE-DILUTION; QUANTITATIVE BIOANALYSIS; PROTEOTYPIC PEPTIDES; INTERNAL STANDARD; LC-MS/MS; PROTEOMICS; PREDICTION AB BACKGROUND: For many years, basic and clinical researchers have taken advantage of the analytical sensitivity and specificity afforded by mass spectrometry in the measurement of proteins. Clinical laboratories are now beginning to deploy these work flows as well. For assays that use proteolysis to generate peptides for protein quantification and characterization, synthetic stable isotope labeled internal standard peptides are of central importance. No general recommendations are currently available surrounding the use of peptides in protein mass spectrometric assays. CONTENT: The Clinical Proteomic Tumor Analysis Consortium of the National Cancer Institute has collaborated with clinical laboratorians, peptide manufacturers, metrologists, representatives of the pharmaceutical industry, and other professionals to develop a consensus set of recommendations for peptide procurement, characterization, storage, and handling, as well as approaches to the interpretation of the data generated by mass spectrometric protein assays. Additionally, the importance of carefully characterized reference materials in particular, peptide standards for the improved concordance of amino acid analysis methods across the industry is highlighted. The alignment of practices around the use of peptides and the transparency of sample preparation protocols should allow for the harmonization of peptide and protein quantification in research and clinical care. (C) 2015 American Association for Clinical Chemistry C1 [Hoofnagle, Andrew N.] Univ Washington, Seattle, WA 98115 USA. [Whiteaker, Jeffrey R.; Schoenherr, Regine M.; Paulovich, Amanda G.] Fred Hutchinson Canc Res Ctr, Seattle, WA 98109 USA. [Carr, Steven A.; Kuhn, Eric] Broad Inst, Cambridge, MA USA. [Liu, Tao; Gao, Yugian; Qian, Wei-Jun; Shi, Tujin; Wu, Chaochao; Rodland, Karin D.; Smith, Richard D.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Massoni, Sam A.] New England Peptide Inc, Gardner, MA USA. [Thomas, Stefani N.; Zhang, Zhen; Zhang, Hui] Johns Hopkins Univ, Baltimore, MD USA. [Townsend, R. Reid; Crimmins, Daniel L.; Davies, Sherri R.; Meyer, Matthew R.; Scott, Mitchell G.] Washington Univ, St Louis, MO USA. [Zimmerman, Lisa J.; Liebler, Daniel C.] Vanderbilt Univ, Nashville, TN 37235 USA. [Boja, Emily; Hiltke, Tara R.; Mesri, Mehdi; Rodriguez, Henry] NCI, Bethesda, MD 20892 USA. [Ketchum, Karen A.] ESAC Inc, Rockville, MD USA. [Whiteley, Gordon R.] Frederick Natl Lab Canc Res, Frederick, MD USA. [Wrobel, John A.] Univ N Carolina, Sch Med, Chapel Hill, NC USA. [Ackermann, Brad L.] Eli Lilly & Co, Indianapolis, IN 46285 USA. [Aebersold, Ruedi] Swiss Fed Inst Technol, Inst Mol Syst Biol, Zurich, Switzerland. [Barnidge, David R.] Mayo Clin, Coll Med, Rochester, MN USA. [Bunk, David M.; Lowenthal, Mark S.] NIST, Gaithersburg, MD 20899 USA. [Clarke, Nigel] Quest Diagnost, San Juan Capistrano, CA USA. [Fishman, Jordan B.] 21st Century Biochem Inc, Marlborough, MA USA. [Grant, Russ P.] Lab Corp Amer Holdings Inc, Burlington, NC USA. [Moritz, Robert L.] Inst Syst Biol, Seattle, WA USA. [Kushnir, Mark M.; Rockwood, Alan L.] Univ Utah, Salt Lake City, UT USA. [Kushnir, Mark M.; Rockwood, Alan L.] ARUP Labs, Salt Lake City, UT USA. [Neubert, Hendrik] Pfizer Inc, Andover, MA USA. [Patterson, Scott D.] Gilead Sci Inc, Foster City, CA USA. [Rogers, John] Thermo Fisher Sci, Rockford, IL USA. [Van Eyk, Jennifer E.] Cedars Sinai Med Ctr, Los Angeles, CA 90048 USA. [Wong, Steven H.] Wake Forest Sch Med, Winston Salem, NC USA. [Zhang, Shucha] Enanta Pharmaceut, Watertown, MA USA. [Ellis, Matthew J.] Baylor Coll Med, Houston, TX 77030 USA. RP Hoofnagle, AN (reprint author), Univ Washington, Box 357110, Seattle, WA 98115 USA. EM ahoof@u.washington.edu; apaulovi@fhcrc.org RI Smith, Richard/J-3664-2012 OI Smith, Richard/0000-0002-2381-2349 FU Waters Inc.; Thermo Inc.; NIDDK [U01DK085689]; NCI [U24CA115102]; NIGMS [P50GM076547, R01GM087221]; NCI CPTAC [U24CA160034, U24CA160019, U24CA160036, U24CA160035, U24CA159988] FX A.N. Hoofnagle, Waters Inc. and Thermo Inc.; J.E. Van Eyk, NIDDK (U01DK085689); D.W. Chan, NCI (U24CA115102); R.L. Moritz, NIGMS (P50GM076547 and R01GM087221); S.A. Carr (PI), A.N. Hoofnagle, E. Kuhn, A.G. Paulovich (PI), and R.M. Schoenherr, NCI CPTAC (U24CA160034); Y. Gao, T. Liu, W-J. Qian, K.D. Rodland (PI), T. Shi, R.D. Smith (PI), and C. Wu, NCI CPTAC (U24CA160019); D.W. Chan (PI), J. Chen, S.N. Thomas, H. Zhang (PI), and Z. Zhang (PI), NCI CPTAC (U24CA160036); X. Chen (PI), D.L. Crimmins, S.R. Davies, M.J. Ellis (PI), M.R. Meyer, KG. Scott, and R.R. Townsend (PI), NCI CPTAC (U24CA160035); D.C. Liebler (PI) and L.J. Zimmerman, NCI CPTAC (U24CA159988). NR 76 TC 16 Z9 16 U1 10 U2 30 PU AMER ASSOC CLINICAL CHEMISTRY PI WASHINGTON PA 2101 L STREET NW, SUITE 202, WASHINGTON, DC 20037-1526 USA SN 0009-9147 EI 1530-8561 J9 CLIN CHEM JI Clin. Chem. PD JAN PY 2016 VL 62 IS 1 BP 48 EP 69 DI 10.1373/clinchem.2015.250563 PG 22 WC Medical Laboratory Technology SC Medical Laboratory Technology GA DA3NC UT WOS:000367703400013 PM 26719571 ER PT J AU Jacobs, AC Fair, JM AF Jacobs, Anne C. Fair, Jeanne M. TI Bacteria-killing ability of fresh blood plasma compared to frozen blood plasma SO COMPARATIVE BIOCHEMISTRY AND PHYSIOLOGY A-MOLECULAR & INTEGRATIVE PHYSIOLOGY LA English DT Article DE Ecological immunology; Microbicidal ability of blood; Repeatability ID ECOLOGICAL IMMUNOLOGY; WESTERN BLUEBIRDS; IMMUNE; DISEASE; BIRDS; RESPONSES; CAPACITY; GROWTH; SYSTEM AB In recent years, the bacteria-killing assay (BM) has become a popular technique among ecoimmunologists. New variations of that assay allow researchers to use smaller volumes of blood, an important consideration for those working on small-bodied animals. However, this version of the assay requires access to a lab with a nanodrop spectrophotometer, something that may not be available in the field. One possible solution is to freeze plasma for transport; however, this assumes that frozen plasma samples will give comparable results to fresh ones. We tested this assumption using plasma samples from three species of birds: chickens (Gallus gallus), ashthroated flycatchers (Myiarchus cinerascens), and western bluebirds (Sialia mexicana). Chicken plasma samples lost most or all of their bacterial killing ability after freezing. This did not happen in flycatchers and bluebirds; however, frozen plasma did not produce results comparable to those obtained using fresh plasma. We caution researchers using the BM to use fresh samples whenever possible, and to validate the use of frozen samples on a species-by-species basis. (c) 2015 Elsevier Inc. All rights reserved. C1 [Jacobs, Anne C.] Univ Calif Riverside, Dept Biol, Riverside, CA 92521 USA. [Fair, Jeanne M.] Los Alamos Natl Lab, Global Secur Emerging Threats, Los Alamos, NM 87545 USA. RP Jacobs, AC (reprint author), Allegheny Coll, Dept Biol, Meadville, PA 16335 USA. EM ajacobs@allegheny.edu FU Research Coordination Network in Ecoimmunology; Los Alamos National Security, LLC of the Los Alamos National Laboratory [DE-AC52-06NA25396]; US Department of Energy FX We would like to thank C. Hathcock for assistance in the field and S. Loftin for giving us access to his chickens. We thank Y. Shou, K. McCabe, and the Bradbury laboratory for assistance with the immune assays. Training for ACJ was funded by a travel grant from the Research Coordination Network in Ecoimmunology. This project was funded by Los Alamos National Security, LLC, operator of the Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396 with the US Department of Energy. NR 26 TC 1 Z9 1 U1 5 U2 13 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1095-6433 EI 1531-4332 J9 COMP BIOCHEM PHYS A JI Comp. Biochem. Physiol. A-Mol. Integr. Physiol. PD JAN PY 2016 VL 191 BP 115 EP 118 DI 10.1016/j.cbpa.2015.10.004 PG 4 WC Biochemistry & Molecular Biology; Physiology; Zoology SC Biochemistry & Molecular Biology; Physiology; Zoology GA DA2NN UT WOS:000367633100015 PM 26456418 ER PT J AU Norheim, HK Capar, J Einrem, RF Gagnon, KJ Beavers, CM Vazquez-Lima, H Ghosh, A AF Norheim, Hans-Kristian Capar, Jan Einrem, Rune F. Gagnon, Kevin J. Beavers, Christine M. Vazquez-Lima, Hugo Ghosh, Abhik TI Ligand noninnocence in FeNO corroles: insights from beta-octabromocorrole complexes SO DALTON TRANSACTIONS LA English DT Article ID COPPER CORROLES; REDUCTIVE DEMETALATION; METAL CENTERS; IRON; CHEMISTRY; METALLOCORROLES; REACTIVITY; SPECTRA; APPROXIMATION; STRAIGHT AB The first FeNO octabromocorroles have been synthesized including four beta-octabromo-meso-tris(p-X-phenyl)corrole derivatives Fe[Br(8)TpXPC](NO) (X = CF3, H, CH3, OCH3) and the beta-octabromo-meso-tris-(pentafluorophenyl)corrole complex, Fe[Br8TPFPC](NO). The last complex, which proved amenable to single-crystal X-ray structure determination, exhibits the geometry parameters: Fe N(O) 1.643(8) angstrom, N O 1.158(9) angstrom, and a FeNO angle of 176.4(6)degrees. The more electron-deficient complexes exhibit increased instability with respect to NO loss and also higher infrared NO stretching frequencies (nu(NO)). Interestingly, DFT calculations and IR marker bands indicate a noninnocent {FeNO}(7)-(corrole(center dot 2-)) formulation for all FeNO corroles, both beta-H-8 and beta-Br-8, with essentially the same degree of corrole radical character. Instead, an electron-deficient corrole appears to exert a field effect resulting in reduced Fe-to-NO back-donation, which accounts for both the increased instability with respect to NO loss and the higher nu(NO)'s. C1 [Norheim, Hans-Kristian; Capar, Jan; Einrem, Rune F.; Vazquez-Lima, Hugo; Ghosh, Abhik] UiT, Dept Chem, N-9037 Tromso, Norway. [Norheim, Hans-Kristian; Capar, Jan; Einrem, Rune F.; Vazquez-Lima, Hugo; Ghosh, Abhik] UiT, Ctr Theoret & Computat Chem, N-9037 Tromso, Norway. [Gagnon, Kevin J.; Beavers, Christine M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Vazquez-Lima, H (reprint author), UiT, Dept Chem, N-9037 Tromso, Norway. EM hugo.vazquez@uit.no; abhik.ghosh@uit.no RI Ghosh, Abhik/G-8164-2016; Beavers, Christine/C-3539-2009; OI Ghosh, Abhik/0000-0003-1161-6364; Beavers, Christine/0000-0001-8653-5513; Norheim, Hans-Kristian/0000-0002-0774-7196; Einrem, Rune/0000-0002-0763-1994 FU FRINATEK project of Research Council of Norway [231086]; Advanced Light Source, Berkeley, California; Office of Science, Office of Basic Energy Sciences, of U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by FRINATEK project 231086 of the Research Council of Norway (AG) and the Advanced Light Source, Berkeley, California (CMB, KJG). The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 NR 55 TC 7 Z9 7 U1 4 U2 13 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1477-9226 EI 1477-9234 J9 DALTON T JI Dalton Trans. PY 2016 VL 45 IS 2 BP 681 EP 689 DI 10.1039/c5dt03947a PG 9 WC Chemistry, Inorganic & Nuclear SC Chemistry GA CZ7XD UT WOS:000367312900035 PM 26619363 ER PT J AU Bai, FF Zhu, L Liu, YL Wang, XR Sun, K Ma, YW Patel, M Farantatos, E Bhatt, N AF Bai, Feifei Zhu, Lin Liu, Yilu Wang, Xiaoru Sun, Kai Ma, Yiwei Patel, Mahendra Farantatos, Evangelos Bhatt, Navin TI Design and implementation of a measurement-based adaptive wide-area damping controller considering time delays SO ELECTRIC POWER SYSTEMS RESEARCH LA English DT Article DE Adaptive wide-area damping control system; Hardware test-bed; System identification; Residue; Time delay compensation; Wide-area measurement system ID STOCHASTIC SUBSPACE IDENTIFICATION; POWER-SYSTEM; INTERAREA OSCILLATIONS; SIGNALS; COMMUNICATION; OPTIMIZATION AB Wide-area measurement systems enable the wide-area damping controller (WADC) to use remote signals to enhance the small signal stability of large scale interconnected power systems. System operating condition variations and signal transmission time delays are the major factors to worsen the damping effect and even deteriorate the system stability. This paper proposes a novel measurement-based adaptive wide-area damping control scheme using oscillation mode prediction and system identification techniques. These techniques adjust the parameters of WADC as well as the time delay compensation in an online environment. To achieve fast online implementation, an identified high order multi-input multi-output (MIMO) model is deformed into a low order single-input single-output (SISO) model according to the residue of MIMO model. The SISO model can accurately represent the power system dynamics in the form of a transfer function, capturing the dominant oscillatory behaviors in the frequency range of interest. Moreover, the WADC has been implemented on a hardware test-bed (HTB) by adding its output signal to the excitation system of a selected generator. The effectiveness of the proposed measurement-based adaptive WADC has been demonstrated in a two-area four-machine system on the HTB under various disturbance scenarios. (C) 2015 Elsevier B.V. All rights reserved. C1 [Bai, Feifei; Wang, Xiaoru] Southwest Jiaotong Univ, Chengdu, Peoples R China. [Zhu, Lin; Liu, Yilu; Sun, Kai; Ma, Yiwei] Univ Tennessee, Knoxville, TN 37996 USA. [Liu, Yilu] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Patel, Mahendra; Farantatos, Evangelos; Bhatt, Navin] Elect Power Res Inst, Palo Alto, CA USA. RP Zhu, L (reprint author), Univ Tennessee, Knoxville, TN 37996 USA. EM lzhu12@utk.edu OI Sun, Kai/0000-0002-0305-2725 FU Electric Power Research Institute; DOE under NSF [EEC1041877]; CURENT Industry Partnership Program FX This work is supported by the Electric Power Research Institute and also makes use of Engineering Research Center Shared Facilities supported by the DOE under NSF Award Number EEC1041877. Additional support is provided by the CURENT Industry Partnership Program. The authors gratefully acknowledge FNET team, Center for ultra-wide-area resilient electric energy transmission networks (CURENT) in the University of Tennessee, US Electric Power Research Institute to support this research. NR 37 TC 2 Z9 2 U1 2 U2 3 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0378-7796 EI 1873-2046 J9 ELECTR POW SYST RES JI Electr. Power Syst. Res. PD JAN PY 2016 VL 130 BP 1 EP 9 DI 10.1016/j.epsr.2015.08.009 PG 9 WC Engineering, Electrical & Electronic SC Engineering GA DA0PB UT WOS:000367498500001 ER PT J AU Porosoff, MD Yan, BH Chen, JGG AF Porosoff, Marc D. Yan, Binhang Chen, Jingguang G. TI Catalytic reduction of CO2 by H-2 for synthesis of CO, methanol and hydrocarbons: challenges and opportunities SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID WATER-GAS-SHIFT; CARBON-DIOXIDE HYDROGENATION; FISCHER-TROPSCH SYNTHESIS; PROMOTED CU/SIO2 CATALYST; ACTIVE-SITE; LIGHT OLEFINS; ELECTROCHEMICAL REDUCTION; HETEROGENEOUS CATALYSIS; BIMETALLIC CATALYSTS; REACTION-MECHANISM AB Ocean acidification and climate change are expected to be two of the most difficult scientific challenges of the 21st century. Converting CO2 into valuable chemicals and fuels is one of the most practical routes for reducing CO2 emissions while fossil fuels continue to dominate the energy sector. Reducing CO2 by H-2 using heterogeneous catalysis has been studied extensively, but there are still significant challenges in developing active, selective and stable catalysts suitable for large-scale commercialization. The catalytic reduction of CO2 by H-2 can lead to the formation of three types of products: CO through the reverse water-gas shift (RWGS) reaction, methanol via selective hydrogenation, and hydrocarbons through combination of CO2 reduction with Fischer-Tropsch (FT) reactions. Investigations into these routes reveal that the stabilization of key reaction intermediates is critically important for controlling catalytic selectivity. Furthermore, viability of these processes is contingent on the development of a CO2-free H-2 source on a large enough scale to significantly reduce CO2 emissions. C1 [Porosoff, Marc D.; Chen, Jingguang G.] Columbia Univ, Dept Chem Engn, New York, NY 10027 USA. [Yan, Binhang; Chen, Jingguang G.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. RP Porosoff, MD (reprint author), Columbia Univ, Dept Chem Engn, 500 W 120th St, New York, NY 10027 USA. EM jgchen@columbia.edu FU United States Department of Energy [DE-FG02-13ER16381] FX The work was sponsored by the United States Department of Energy under Contract No. DE-FG02-13ER16381. NR 150 TC 37 Z9 39 U1 97 U2 284 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PY 2016 VL 9 IS 1 BP 62 EP 73 DI 10.1039/c5ee02657a PG 12 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA DA2KC UT WOS:000367622700004 ER PT J AU Doscher, H Young, JL Geisz, JF Turner, JA Deutsch, TG AF Doescher, H. Young, J. L. Geisz, J. F. Turner, J. A. Deutsch, T. G. TI Solar-to-hydrogen efficiency: shining light on photoelectrochemical device performance SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID WATER; PHOTOLYSIS; CELLS AB Illumination characteristics from artificial sources strongly influence the experimental performance of solar water-splitting devices, with the highest impact on tandem structures designed for optimum conversion efficiency. We highlight quantitative and qualitative flaws of common characterization techniques, discuss their impact on research results and strategy, and demonstrate approaches toward advanced measurement accuracy. C1 [Doescher, H.; Young, J. L.; Geisz, J. F.; Turner, J. A.; Deutsch, T. G.] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Doescher, H.] Tech Univ Ilmenau, D-98693 Ilmenau, Germany. [Doescher, H.] Univ Marburg, D-35037 Marburg, Germany. [Young, J. L.] Univ Colorado, Boulder, CO 80309 USA. RP Doscher, H (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM henning.doescher@physik.uni-marburg.de; todd.deutsch@nrel.gov OI Deutsch, Todd/0000-0001-6577-1226 FU EU Marie Curie fellowship (IOF) [300971]; National Science Foundation Graduate Research Fellowship [DGE1144083]; U.S. Department of Energy (DOE) [DE-AC36-08GO28308]; National Renewable Energy Laboratory FX The authors thank Alan Kibbler for operating the epitaxy system. H. D. appreciates financial support by an EU Marie Curie fellowship (IOF no. 300971). J. Y. acknowledges support by a National Science Foundation Graduate Research Fellowship (Grant No. DGE1144083). This work was supported by the U.S. Department of Energy (DOE) under Contract No. DE-AC36-08GO28308 with the National Renewable Energy Laboratory. NR 17 TC 14 Z9 14 U1 12 U2 54 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PY 2016 VL 9 IS 1 BP 74 EP 80 DI 10.1039/c5ee03206g PG 7 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA DA2KC UT WOS:000367622700005 ER PT J AU Singh, MR Bell, AT AF Singh, Meenesh R. Bell, Alexis T. TI Design of an artificial photosynthetic system for production of alcohols in high concentration from CO2 SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID DRIVEN ELECTROCHEMICAL REDUCTION; METASTABLE ZONE WIDTH; CARBON-DIOXIDE; TERNARY-SYSTEM; PLUS WATER; LIQUID; ELECTROLYTE; MONOXIDE; METHANOL; ETHANOL AB Artificial photosynthesis of liquid fuels is a potential source for clean energy. Alcohols are particularly attractive products because of their high energy density and market value per amount of energy input. The major challenges in photo/electrochemical synthesis of alcohols from sunlight, water and CO2 are low product selectivity, high membrane fuel-crossover losses, and high cost of product separation from the electrolyte. Here we propose an artificial photosynthesis scheme for direct synthesis and separation to almost pure ethanol with minimum product crossover using saturated salt electrolytes. The ethanol produced in the saturated salt electrolytes can be readily phase separated into a microemulsion, which can be collected as pure products in a liquid-liquid extractor. A novel design of an integrated artificial photosynthetic system is proposed that continuously produces 490 wt% pure ethanol using a polycrystalline copper cathode at a current density of 0.85 mA cm(-2). The annual production rate of 490 wt% ethanol using such a photosynthesis system operating at 10 mA cm(-2) (12% solar-to-fuel (STF) efficiency) can be 15.27 million gallons per year per square kilometer, which corresponds to 7% of the industrial ethanol production capacity of California. C1 [Singh, Meenesh R.; Bell, Alexis T.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA. [Bell, Alexis T.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Sustainable Chem, Berkeley, CA 94720 USA. RP Singh, MR (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA. EM alexbell@berkeley.edu OI Singh, Meenesh/0000-0002-3638-8866 FU Office of Science of the U.S. Department of Energy [DE-SC0004993] FX This material is based on the work performed by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award number DE-SC0004993. NR 36 TC 2 Z9 2 U1 19 U2 73 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PY 2016 VL 9 IS 1 BP 193 EP 199 DI 10.1039/c5ee02783g PG 7 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA DA2KC UT WOS:000367622700022 ER PT J AU Phillips, MB Leonard, JA Grulke, CM Chang, DT Edwards, SW Brooks, R Goldsmith, MR El-Masri, H Tan, YM AF Phillips, Martin B. Leonard, Jeremy A. Grulke, Christopher M. Chang, Daniel T. Edwards, Stephen W. Brooks, Raina Goldsmith, Michael-Rock El-Masri, Hisham Tan, Yu-Mei TI A Workflow to Investigate Exposure and Pharmacokinetic Influences on High-Throughput in Vitro Chemical Screening Based on Adverse Outcome Pathways SO ENVIRONMENTAL HEALTH PERSPECTIVES LA English DT Article ID OCCUPATIONAL-EXPOSURE; DRUG DISCOVERY; TOXICITY; INHIBITION; TOXICOLOGY; ACETYLCHOLINESTERASE; ECOTOXICOLOGY; APPLICABILITY; CHLORPYRIFOS; PENTAMIDINE AB BACKGROUND: Adverse outcome pathways (AOPs) link adverse effects in individuals or populations to a molecular initiating event (MIE) that can be quantified using in vitro methods. Practical application of AOPs in chemical-specific risk assessment requires incorporation of knowledge on exposure, along with absorption, distribution, metabolism, and excretion (ADME) properties of chemicals. OBJECTIVES: We developed a conceptual workflow to examine exposure and ADME properties in relation to an MIE. The utility of this workflow was evaluated using a previously established AOP, acetylcholinesterase (AChE) inhibition. METHODS: Thirty chemicals found to inhibit human AChE in the ToxCast (TM) assay were examined with respect to their exposure, absorption potential, and ability to cross the blood-brain barrier (BBB). Structures of active chemicals were compared against structures of 1,029 inactive chemicals to detect possible parent compounds that might have active metabolites. RESULTS: Application of the workflow screened 10 "low-priority" chemicals of 30 active chemicals. Fifty-two of the 1,029 inactive chemicals exhibited a similarity threshold of >= 75% with their nearest active neighbors. Of these 52 compounds, 30 were excluded due to poor absorption or distribution. The remaining 22 compounds may inhibit AChE in vivo either directly or as a result of metabolic activation. CONCLUSIONS: The incorporation of exposure and ADME properties into the conceptual workflow eliminated 10 "low-priority" chemicals that may otherwise have undergone additional, resource-consuming analyses. Our workflow also increased confidence in interpretation of in vitro results by identifying possible "false negatives." C1 [Phillips, Martin B.; Leonard, Jeremy A.] Oak Ridge Inst Sci & Educ, Oak Ridge, TN USA. [Grulke, Christopher M.] Lockheed Martin, Res Triangle Pk, NC USA. [Chang, Daniel T.; Goldsmith, Michael-Rock] Chem Comp Grp Inc, Montreal, PQ, Canada. [Edwards, Stephen W.; El-Masri, Hisham] US EPA, Natl Hlth & Environm Effects Res Lab, Res Triangle Pk, NC 27711 USA. [Brooks, Raina] Univ Alabama Birmingham, Dept Epidemiol, Birmingham, AL USA. [Tan, Yu-Mei] US EPA, Natl Exposure Res Lab, Res Triangle Pk, NC 27711 USA. RP Tan, YM (reprint author), 109 TW Alexander Dr,Mail Code E205-01, Res Triangle Pk, NC 27709 USA. EM tan.cecilia@epa.gov FU Oak Ridge Institute for Science and Education Research Participation Program at the U.S. EPA FX M.B.P. and J.A.L. were funded through the Oak Ridge Institute for Science and Education Research Participation Program at the U.S. EPA. NR 80 TC 5 Z9 5 U1 3 U2 28 PU US DEPT HEALTH HUMAN SCIENCES PUBLIC HEALTH SCIENCE PI RES TRIANGLE PK PA NATL INST HEALTH, NATL INST ENVIRONMENTAL HEALTH SCIENCES, PO BOX 12233, RES TRIANGLE PK, NC 27709-2233 USA SN 0091-6765 EI 1552-9924 J9 ENVIRON HEALTH PERSP JI Environ. Health Perspect. PD JAN PY 2016 VL 124 IS 1 BP 53 EP 60 DI 10.1289/ehp.1409450 PG 8 WC Environmental Sciences; Public, Environmental & Occupational Health; Toxicology SC Environmental Sciences & Ecology; Public, Environmental & Occupational Health; Toxicology GA DA1XQ UT WOS:000367589600015 PM 25978103 ER PT J AU Plaza, DF Schmieder, SS Lipzen, A Lindquist, E Kunzler, M AF Plaza, David Fernando Schmieder, Stefanie Sofia Lipzen, Anna Lindquist, Erika Kuenzler, Markus TI Identification of a Novel Nematotoxic Protein by Challenging the Model Mushroom Coprinopsis cinerea with a Fungivorous Nematode SO G3-GENES GENOMES GENETICS LA English DT Article DE basidiomycete; fungal defense; RNA sequencing; CCTX2; transcriptomics ID REAL-TIME PCR; COPRINUS-CINEREUS; INNATE IMMUNITY; REFERENCE GENES; PLANT IMMUNITY; ANTIMICROBIAL PEPTIDES; ASPERGILLUS-NIDULANS; STRUCTURAL BASIS; EISENIA-ANDREI; HIGHER FUNGI AB The dung of herbivores, the natural habitat of the model mushroom Coprinopsis cinerea, is a nutrient-rich but also very competitive environment for a saprophytic fungus. We showed previously that C. cinerea expresses constitutive, tissue-specific armories against antagonists such as animal predators and bacterial competitors. In order to dissect the inducible armories against such antagonists, we sequenced the poly(A)-positive transcriptome of C. cinerea vegetative mycelium upon challenge with fungivorous and bacterivorous nematodes, Gram-negative and Gram-positive bacteria and mechanical damage. As a response to the fungivorous nematode Aphelenchus avenae, C. cinerea was found to specifically induce the transcription of several genes encoding previously characterized nematotoxic lectins. In addition, a previously not characterized gene encoding a cytoplasmic protein with several predicted Ricin B-fold domains, was found to be strongly upregulated under this condition. Functional analysis of the recombinant protein revealed a high toxicity toward the bacterivorous nematode Caenorhabditis elegans. Challenge of the mycelium with A. avenae also lead to the induction of several genes encoding putative antibacterial proteins. Some of these genes were also induced upon challenge of the mycelium with the bacteria Escherichia coli and Bacillus subtilis. These results suggest that fungi have the ability to induce specific innate defense responses similar to plants and animals. C1 [Plaza, David Fernando; Schmieder, Stefanie Sofia; Kuenzler, Markus] ETH, Inst Microbiol, Dept Biol, CH-8093 Zurich, Switzerland. [Lipzen, Anna; Lindquist, Erika] Joint Genome Inst, Genom Technol, Walnut Creek, CA 94598 USA. RP Kunzler, M (reprint author), ETH, Inst Microbiol, HCI F413,Vladimirprelog Weg 4, CH-8093 Zurich, Switzerland. EM mkuenzle@ethz.ch OI Kunzler, Markus/0000-0003-1275-0629 FU Swiss National Science Foundation [31003A_130671]; Office of Science of U.S. Department of Energy [DE-AC02-05CH11231] FX We thank Markus Aebi for his continuing interest, helpful discussions, and critical reading of the manuscript. This project was supported by the Swiss National Science Foundation Grant 31003A_130671. Illumina libraries from C. cinerea Okayama 7 were sequenced as part of the DOE Joint Genome Institute's Community Sequencing Program 'Functional genomics in the model mushroom Coprinopsis cinerea'. The work conducted by the U.S. Department of Energy Joint Genome Institute is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 69 TC 0 Z9 0 U1 6 U2 14 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 JAN 1 PY 2016 VL 6 IS 1 BP 87 EP 98 DI 10.1534/g3.115.023069 PG 12 WC Genetics & Heredity SC Genetics & Heredity GA DA3UQ UT WOS:000367725000009 PM 26585824 ER PT J AU Niu, J Arentshorst, M Nair, PDS Dai, ZY Baker, SE Frisvad, JC Nielsen, KF Punt, PJ Ram, AFJ AF Niu, Jing Arentshorst, Mark Nair, P. Deepa S. Dai, Ziyu Baker, Scott E. Frisvad, Jens C. Nielsen, Kristian F. Punt, Peter J. Ram, Arthur F. J. TI Identification of a Classical Mutant in the Industrial Host Aspergillus niger by Systems Genetics: LaeA Is Required for Citric Acid Production and Regulates the Formation of Some Secondary Metabolites SO G3-GENES GENOMES GENETICS LA English DT Article DE organic acids; filamentous fungi; bulk segregant analysis; parasexual cycle; genome sequencing ID BULK SEGREGANT ANALYSIS; FILAMENTOUS FUNGI; BIOCHEMICAL-CHARACTERIZATION; FUSARIUM-VERTICILLIOIDES; PENICILLIUM-CHRYSOGENUM; TARGET PROTEINS; AMBIENT PH; PYRG-GENE; EXPRESSION; PROTEASES AB The asexual filamentous fungus Aspergillus niger is an important industrial cell factory for citric acid production. In this study, we genetically characterized a UV-generated A. niger mutant that was originally isolated as a nonacidifying mutant, which is a desirable trait for industrial enzyme production. Physiological analysis showed that this mutant did not secrete large amounts of citric acid and oxalic acid, thus explaining the nonacidifying phenotype. As traditional complementation approaches to characterize the mutant genotype were unsuccessful, we used bulk segregant analysis in combination with high-throughput genome sequencing to identify the mutation responsible for the nonacidifying phenotype. Since A. niger has no sexual cycle, parasexual genetics was used to generate haploid segregants derived from diploids by loss of whole chromosomes. We found that the nonacidifying phenotype was caused by a point mutation in the laeA gene. LaeA encodes a putative methyltransferase-domain protein, which we show here to be required for citric acid production in an A. niger lab strain (N402) and in other citric acid production strains. The unexpected link between LaeA and citric acid production could provide new insights into the transcriptional control mechanisms related to citric acid production in A. niger. Interestingly, the secondary metabolite profile of a Delta laeA strain differed from the wild-type strain, showing both decreased and increased metabolite levels, indicating that LaeA is also involved in regulating the production of secondary metabolites. Finally, we show that our systems genetics approach is a powerful tool to identify trait mutations. C1 [Niu, Jing; Arentshorst, Mark; Nair, P. Deepa S.; Punt, Peter J.; Ram, Arthur F. J.] Leiden Univ, Inst Biol Leiden, Mol Microbiol & Biotechnol, NL-2333 BE Leiden, Netherlands. [Dai, Ziyu] Pacific NW Natl Lab, Chem & Biol Proc Dev Grp, Richland, WA 99352 USA. [Baker, Scott E.] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Frisvad, Jens C.; Nielsen, Kristian F.] Tech Univ Denmark, Dept Syst Biol, DK-2800 Lyngby, Denmark. [Punt, Peter J.] Dutch DNA Biotech, NL-3700 AJ Zeist, Netherlands. RP Ram, AFJ (reprint author), Leiden Univ, Sylvius Lab, Inst Biol Leiden, Mol Microbiol & Biotechnol, Sylviusweg 72, NL-2333 BE Leiden, Netherlands. EM a.f.j.ram@biology.leidenuniv.nl RI Nielsen, Kristian/C-7233-2011 OI Nielsen, Kristian/0000-0002-5848-0911 FU China Scholarship Council; PNNL Technical Development Use at Facility Funds FX We thank Idriss Iziyi, Abeer Hossain, Ulrike Gericke, and Karin Overkamp for technical assistance. Peter van de Vondervoort, Fons Debets, and Kees van den Hondel are acknowledged for advice and stimulating discussions. We thank Frans Klis for helpful comments on the manuscript. We are grateful to Agilent Technologies for the Thought Leader Donation of the Agilent UHPLC-QTOF system. J.N. is supported by a grant from the China Scholarship Council. S.E.B. and Z.D. were supported by PNNL Technical Development Use at Facility Funds. NR 86 TC 6 Z9 7 U1 7 U2 28 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 JAN 1 PY 2016 VL 6 IS 1 BP 193 EP 204 DI 10.1534/g3.115.024067 PG 12 WC Genetics & Heredity SC Genetics & Heredity GA DA3UQ UT WOS:000367725000019 PM 26566947 ER PT J AU Zhu, MQ Frandsen, C Wallace, AF Legg, B Khalid, S Zhang, H Morup, S Banfield, JF Waychunas, GA AF Zhu, Mengqiang Frandsen, Cathrine Wallace, Adam F. Legg, Benjamin Khalid, Syed Zhang, Hengzhong Morup, Steen Banfield, Jillian F. Waychunas, Glenn A. TI Precipitation pathways for ferrihydrite formation in acidic solutions SO GEOCHIMICA ET COSMOCHIMICA ACTA LA English DT Article ID K-EDGE EXAFS; RAY-ABSORPTION-SPECTROSCOPY; AQUEOUS-SOLUTIONS; GROWTH MECHANISMS; PO4 IONS; IRON OXYHYDROXIDES; MOSSBAUER-SPECTROSCOPY; FE OXYHYDROXIDE; FERRIC IRON; KEGGIN ION AB Iron oxides and oxyhydroxides form via Fe3+ hydrolysis and polymerization in many aqueous environments, but the pathway from Fe3+ monomers to oligomers and then to solid phase nuclei is unknown. In this work, using combined X-ray, UV-vis, and Mossbauer spectroscopic approaches, we were able to identify and quantify the long-time sought ferric speciation over time during ferric oxyhydroxide formation in partially-neutralized ferric nitrate solutions ([Fe3+] = 0.2 M, 1.8 < pH < 3). Results demonstrate that Fe exists mainly as Fe(H2O)(6)(3+), mu-oxo aquo dimers and ferrihydrite, and that with time, the mu-oxo dimer decreases while the other two species increase in their concentrations. No larger Fe oligomers were detected. Given that the structure of the mu-oxo dimer is incompatible with those of all Fe oxides and oxyhydroxides, our results suggest that reconfiguration of the mu-oxo dimer structure occurs prior to further condensation leading up to the nucleation of ferrihydrite. The structural reconfiguration is likely the rate-limiting step involved in the nucleation process. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Zhu, Mengqiang] Univ Wyoming, Dept Ecosyst Sci & Management, Laramie, WY 82071 USA. [Zhu, Mengqiang; Banfield, Jillian F.; Waychunas, Glenn A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Frandsen, Cathrine; Morup, Steen] Tech Univ Denmark, Dept Phys, DK-2800 Lyngby, Denmark. [Wallace, Adam F.] Univ Delaware, Dept Geol Sci, Newark, DE 19713 USA. [Legg, Benjamin; Zhang, Hengzhong] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA. [Khalid, Syed] Brookhaven Natl Lab, Natl Synchrotron Light Source, Upton, NY 11973 USA. RP Zhu, MQ (reprint author), Univ Wyoming, Dept Ecosyst Sci & Management, Laramie, WY 82071 USA. EM mzhu6@uwyo.edu RI Frandsen, Cathrine/A-5729-2011 OI Frandsen, Cathrine/0000-0001-5006-924X FU U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-05CH11231]; U.S. National Science Foundation [EAR-1529937]; Danish council for independent research; U.S. DOE Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886]; DOE Office of Science [DE-AC02-06CH11357]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-76SF00515] FX The work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Award Number DE-AC02-05CH11231 to Lawrence Berkeley National laboratory. M. Z. also thanks the partial support from the U.S. National Science Foundation under Grant EAR-1529937. C.F. acknowledges funding from the Danish council for independent research. Use of the National Synchrotron Light Source, Brookhaven National Laboratory was supported by the U.S. DOE Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. Use of the 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. NR 75 TC 8 Z9 8 U1 22 U2 55 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0016-7037 EI 1872-9533 J9 GEOCHIM COSMOCHIM AC JI Geochim. Cosmochim. Acta PD JAN 1 PY 2016 VL 172 BP 247 EP 264 DI 10.1016/j.gca.2015.09.015 PG 18 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA DA1AP UT WOS:000367529000015 ER PT J AU Villa, IM Bonardi, ML De Bievre, P Holden, NE Renne, PR AF Villa, I. M. Bonardi, M. L. De Bievre, P. Holden, N. E. Renne, P. R. TI IUPAC-IUGS status report on the half-lives of U-238, U-235 and U-234 SO GEOCHIMICA ET COSMOCHIMICA ACTA LA English DT Article ID CA-TIMS METHOD; MASS-SPECTROMETRY; DECAY CONSTANTS; ISOTOPE FRACTIONATION; TECHNICAL REPORT; ATOMIC WEIGHTS; SOLAR-SYSTEM; DOUBLE SPIKE; URANIUM; PB AB The current state of knowledge on the half-lives of the long-lived U radionuclides has been reviewed by the IUPAC-IUGS joint Task Group "Isotopes in Geosciences". U-238 is assigned a half-life of (4.4683 +/- 0.0096) Ga, i.e. a decay constant lambda(238) = (0.155125 +/- 0.000333) Ga-1. The coverage factor is k = 2 for this and all other estimates presented here. The U-238 half-life can be used as a reference for the half-lives/decay constants of all other isotopic geochronometers. A revision of the half-life of U-235 based on intercomparison of natural geological samples is premature. The improved repeatability of mass spectrometric measurements has revealed Type B uncertainties that had been dismissed as subordinate in the past. The combined uncertainty of these as yet incompletely charted and quantified sources of Type B uncertainty may be no smaller than the currently accepted uncertainty of the alpha counting experiments. A provisional value for the U-234 half-life can be calculated with the assumption of secular equilibrium in the analyzed natural samples. This assumption has not yet been verified independently and its metrological traceability appears sub-optimum. A Type B evaluation suggests that the ca. 0.17% offset between the N(U-234)/N(U-238) number-ratios of the natural samples used to estimate the U-235 half-life and those of the four samples used to estimate the U-234 half-life should be compounded into the standard measurement uncertainty of the latter. The resulting provisional uncertainty interval (k = 2) for the U-234 half-life is (244.55-247.77) ka, corresponding to lambda(234) = (2.8203-2.8344) Ma(-1). (C) 2015 Elsevier Ltd. All rights reserved. C1 [Villa, I. M.; Bonardi, M. L.; De Bievre, P.; Holden, N. E.; Renne, P. R.] Univ Bern, Inst Geol, Joint IUPAC IUGS Task Grp Isotope Data Geosci, CH-3012 Bern, Switzerland. [Villa, I. M.; Renne, P. R.] Int Union Geol Sci, Beijing 100037, Peoples R China. [Bonardi, M. L.; De Bievre, P.; Holden, N. E.] Int Union Pure & Appl Chem, Res Triangle Pk, NC 27709 USA. [Villa, I. M.] Univ Bern, Inst Geol, CH-3012 Bern, Switzerland. [Villa, I. M.] Univ Milano Bicocca, Ctr Univ Dataz & Archeometria, I-20126 Milan, Italy. [Bonardi, M. L.] Univ Milan, LASA, I-20090 Segrate, Italy. [Bonardi, M. L.] INFN, I-20090 Segrate, Italy. [De Bievre, P.] Metrology, Chem, B-2460 Kasterlee, Belgium. [Holden, N. E.] Brookhaven Natl Lab, Natl Nucl Data Ctr, Upton, NY 11973 USA. [Renne, P. R.] Berkeley Geochronol Ctr, Berkeley, CA 94720 USA. [Renne, P. R.] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA. RP Villa, IM (reprint author), Univ Bern, Inst Geol, CH-3012 Bern, Switzerland. OI Villa, Igor M/0000-0002-8070-8142 FU International Union of Geological Sciences; International Unit of Pure and Applied Chemistry FX Reviews by Friedrich Begemann, Dan Condon, Blair Schoene, and three anonymous referees, as well as substantial editorial input by Yuri Amelin and Frank Podosek, are very gratefully acknowledged. The TGIG was funded in equal parts by the International Union of Geological Sciences and the International Unit of Pure and Applied Chemistry. NR 39 TC 5 Z9 5 U1 2 U2 7 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0016-7037 EI 1872-9533 J9 GEOCHIM COSMOCHIM AC JI Geochim. Cosmochim. Acta PD JAN 1 PY 2016 VL 172 BP 387 EP 392 DI 10.1016/j.gca.2015.10.011 PG 6 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA DA1AP UT WOS:000367529000022 ER PT J AU Aravena, D Munoz, M Morata, D Lahsen, A Parada, MA Dobson, P AF Aravena, Diego Munoz, Mauricio Morata, Diego Lahsen, Alfredo Angel Parada, Miguel Dobson, Patrick TI Assessment of high enthalpy geothermal resources and promising areas of Chile SO GEOTHERMICS LA English DT Article DE Geothermal power potential; High enthalpy; Chilean Andes; USGS Heat in Place; Monte Carlo ID NORTHERN CHILE; VOLCANIC ZONE; DISCHARGES; SYSTEM; FIELD; FLOW AB This work aims to assess geothermal power potential in identified high enthalpy geothermal areas in the Chilean Andes, based on reservoir temperature and volume. In addition, we present a set of highly favorable geothermal areas, but without enough data in order to quantify the resource. Information regarding geothermal systems was gathered and ranked to assess Indicated or Inferred resources, depending on the degree of confidence that a resource may exist as indicated by the geoscientific information available to review. Resources were estimated through the USGS Heat in Place method. A Monte Carlo approach is used to quantify variability in boundary conditions. Estimates of total Indicated resource are confined to 3 geothermal systems; Apacheta, El Tatio and Tolhuaca, yielding a total value of 228 +/- 154 MWe. The estimates of the total Inferred resources for Chile include 6 geothermal systems and yield a total value of 431 +/- 321 MWe. Standard deviation reflects the high variability of reservoir specific parameters for each system. A set of 65 favorable geothermal areas are proposed as the most likely future development targets. Eight of them have initial exploration results that suggest they are highly favorable targets as potential geothermal resources. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Aravena, Diego; Munoz, Mauricio; Morata, Diego; Lahsen, Alfredo; Angel Parada, Miguel] Univ Chile, CEGA, Fac Ciencias Fis & Matemat, Santiago, Chile. [Aravena, Diego; Munoz, Mauricio; Morata, Diego; Lahsen, Alfredo; Angel Parada, Miguel] Univ Chile, Dept Geol, Fac Ciencias Fis & Matemat, Santiago, Chile. [Dobson, Patrick] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Aravena, D (reprint author), Univ Chile, CEGA, Plaza Ercilla 803, Santiago, Chile. EM daravena@ing.uchile.cl; maumunoz@ing.uchile.cl RI Dobson, Patrick/D-8771-2015; Morata, Diego/G-4871-2016; Parada, Miguel Angel/I-6755-2016 OI Dobson, Patrick/0000-0001-5031-8592; Morata, Diego/0000-0002-9751-2429; Parada, Miguel Angel/0000-0002-8049-7576 FU FONDAP/CONICYT (Centro de Excelencia en Geotermia de los Andes, CEGA) [15090013]; Departamento de Geologia, FCFM, Universidad de Chile; Lawrence Berkeley National Laboratory under U.S. Department of Energy; U.S. Department of Energy [DE-AC02-05CH11231] FX This work has been supported by the FONDAP/CONICYT Project number 15090013 (Centro de Excelencia en Geotermia de los Andes, CEGA) and Departamento de Geologia, FCFM, Universidad de Chile. P. Dobson was supported by Lawrence Berkeley National Laboratory under U.S. Department of Energy, Assistant Secretary for Energy Efficiency and Renewable Energy, Geothermal Technologies Office, under the U.S. Department of Energy Contract no. DE-AC02-05CH11231. The authors would especially like to thank Dra. Jennifer Blank and two anonymous reviewers for their valuable comments. NR 77 TC 1 Z9 1 U1 4 U2 17 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 JAN PY 2016 VL 59 BP 1 EP 13 DI 10.1016/j.geothermics.2015.09.001 PN A PG 13 WC Energy & Fuels; Geosciences, Multidisciplinary SC Energy & Fuels; Geology GA DA4NS UT WOS:000367777200001 ER PT J AU Siler, DL Kennedy, BM AF Siler, Drew L. Kennedy, B. Mack TI Regional crustal-scale structures as conduits for deep geothermal upflow SO GEOTHERMICS LA English DT Article DE Exploration; Geothermal; Structure; Helium; Deep fluid flow; Great Basin; McGinness Hills; Dixie Valley ID WESTERN UNITED-STATES; NORTH-CENTRAL NEVADA; GOLD DEPOSITS; RANGE PROVINCE; MANTLE HELIUM; THRUST BELT; FAULT-ZONE; CALIFORNIA; BASIN; SYSTEM AB Geothermal fluids produced from two of the largest production geothermal fields in the Great Basin have helium isotope ratios that are anomalously high relative to basin-wide trends. These data indicate that the geothermal systems, Dixie Valley, Nevada and McGinness Hills, Nevada have an anomalously high fraction of mantle derived fluid. These connections to deeply derived fluid and heat may supplement crustal heat production and be responsible, in part, for the anomalously high production capacity, relative to other Great Basin geothermal fields, that Dixie Valley and McGinness Hills support. Deep-seated crustal structures across the Great Basin and around the world are known to be associated with structural reactivation, can have relatively high permeability, and can act as fluid flow conduits. These deep seated structures across the Great Basin control upflow of deeply derived heat and fluids into the shallow geothermal systems at Dixie Valley and McGinness Hills, contributing to their productivity. (C) 2015 Published by Elsevier Ltd. C1 [Siler, Drew L.; Kennedy, B. Mack] 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 OI Siler, Drew/0000-0001-7540-8244 FU Lawrence Berkeley National Laboratory under U.S. Department of Energy; U.S. Department of Energy [DE-AC02-05CH11231] FX Discussions and comments from Phil Wannamaker and an anonymous reviewer greatly improved this paper. This work was supported by Lawrence Berkeley National Laboratory under U.S. Department of Energy, Assistant Secretary for Energy Efficiency and Renewable Energy, Geothermal Technologies Program, under the U.S. Department of Energy Contract No. DE-AC02-05CH11231. Thanks to Mark Coolbaugh for compiling the power plant capacity data. NR 101 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 0375-6505 EI 1879-3576 J9 GEOTHERMICS JI Geothermics PD JAN PY 2016 VL 59 BP 27 EP 37 DI 10.1016/j.geothermics.2015.10.007 PN A PG 11 WC Energy & Fuels; Geosciences, Multidisciplinary SC Energy & Fuels; Geology GA DA4NS UT WOS:000367777200003 ER PT J AU Palty, R Isacoff, EY AF Palty, Raz Isacoff, Ehud Y. TI Cooperative Binding of Stromal Interaction Molecule 1 (STIM1) to the N and C Termini of Calcium Release-activated Calcium Modulator 1 (Orai1) SO JOURNAL OF BIOLOGICAL CHEMISTRY LA English DT Article DE calcium channel; calcium release-activated calcium channel protein 1 (ORAI1); gating; ion channel; stromal interaction molecule 1 (STIM1) ID CRAC CHANNEL ACTIVATION; OPERATED CA2+ ENTRY; PLASMA-MEMBRANE; DOMAIN; PROTEIN; SENSOR; OLIGOMERIZATION; CONFORMATION; DEPLETION; COUPLES AB Calcium flux through store-operated calcium entry is a central regulator of intracellular calcium signaling. The two key components of the store-operated calcium release-activated calcium channel are the Ca2+-sensing protein stromal interaction molecule 1 (STIM1) and the channel pore-forming protein Orai1. During store-operated calcium entry activation, calcium depletion from the endoplasmic reticulum triggers a series of conformational changes in STIM1 that unmask a minimal Orai1-activating domain (CRAC activation region (CAD)). To gate Orai1 channels, the exposed STIM1-activating domain binds to two sites in Orai1, one in the N terminus and one in the C terminus. Whether the two sites operate as distinct binding domains or cooperate in CAD binding is unknown. In this study, we show that the N and C-terminal domains of Orai1 synergistically contribute to the interaction with STIM1 and couple STIM1 binding with channel gating and modulation of ion selectivity. C1 [Palty, Raz; Isacoff, Ehud Y.] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA. [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. RP Isacoff, EY (reprint author), Univ Calif Berkeley, Dept Mol & Cell Biol, 229 Stanley Hall, Berkeley, CA 94720 USA. EM ehud@berkeley.edu FU American Heart Association Postdoctoral Fellowship [13POST14000008]; National Institutes of Health [R01 NS35549] FX This work was supported by American Heart Association Postdoctoral Fellowship 13POST14000008 (to R.P.) and National Institutes of Health Grant R01 NS35549 (to E.Y.I.). The authors declare that they have no conflicts of interest with the contents of this article. The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health. NR 31 TC 5 Z9 5 U1 1 U2 2 PU AMER SOC BIOCHEMISTRY MOLECULAR BIOLOGY INC PI BETHESDA PA 9650 ROCKVILLE PIKE, BETHESDA, MD 20814-3996 USA SN 0021-9258 EI 1083-351X J9 J BIOL CHEM JI J. Biol. Chem. PD JAN 1 PY 2016 VL 291 IS 1 BP 334 EP 341 DI 10.1074/jbc.M115.685289 PG 8 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA DA1XP UT WOS:000367589500026 PM 26546674 ER PT J AU Zeigler, BP Nutaro, JJ AF Zeigler, Bernard P. Nutaro, James J. TI Towards a framework for more robust validation and verification of simulation models for systems of systems SO JOURNAL OF DEFENSE MODELING AND SIMULATION-APPLICATIONS METHODOLOGY TECHNOLOGY-JDMS LA English DT Article DE Validation; verification; modeling and simulation; experimental frames; intended use; Discrete Event System Specification AB We present a framework for verification and validation of simulation models of System of Systems that is based on an existing framework for modeling and simulation. The framework addresses problems arising especially in recently emerging Systems of Systems such as cyber-physical autonomous cooperative systems. The design of such systems presents challenges to the currently employed independent use of simplified models for formal verification or brute-force simulations which are severely limited in the range of conditions they can test. The proposed framework is applied to integration of formal analytic and simulation verification methods where there is a need to have confidence that the properties proved for idealized abstract models also hold in more realistic models which gave rise to the abstractions. Taking both logical and probabilistic perspectives clarifies the situation and suggests where more research is needed. C1 [Zeigler, Bernard P.] RTSync Corp, Phoenix, AZ 85042 USA. [Zeigler, Bernard P.] Arizona Ctr Integrat Modeling & Simulat, Tucson, AZ USA. [Nutaro, James J.] Oak Ridge Natl Lab, M&S Grp, Oak Ridge, TN USA. RP Zeigler, BP (reprint author), RTSync Corp, Phoenix, AZ 85042 USA. EM zeigler@ece.arizona.edu OI Nutaro, James/0000-0001-7360-2836 NR 55 TC 1 Z9 1 U1 2 U2 2 PU SAGE PUBLICATIONS INC PI THOUSAND OAKS PA 2455 TELLER RD, THOUSAND OAKS, CA 91320 USA SN 1548-5129 EI 1557-380X J9 J DEF MODEL SIMUL-AP JI J. Def. Model. Simul.-Appl. Methodol. Technol.-JDMS PD JAN PY 2016 VL 13 IS 1 BP 3 EP 16 DI 10.1177/1548512914568657 PG 14 WC Engineering, Multidisciplinary SC Engineering GA DA5IF UT WOS:000367836000001 ER PT J AU Nutaro, J Allgood, G Kuruganti, T AF Nutaro, James Allgood, Glenn Kuruganti, Teja TI Towards improving software security by using simulation to inform requirements and conceptual design SO JOURNAL OF DEFENSE MODELING AND SIMULATION-APPLICATIONS METHODOLOGY TECHNOLOGY-JDMS LA English DT Article DE Cyber-security; simulation; requirements; design; reliability; supervisory control ID RESILIENCE; SYSTEMS AB In this article we illustrate the use of modeling and simulation early in the system life-cycle to improve security and reduce costs. The models that we develop for this illustration are inspired by problems in reliability analysis and supervisory control, for which similar models are used to quantify failure probabilities and rates. In the context of security, we propose that models of this general type can be used to understand trades between risk and cost while writing system requirements and during conceptual design, and thereby significantly reduce the need for expensive security corrections after a system enters operation. C1 [Nutaro, James] Oak Ridge Natl Lab, Computat Sci & Engn Div, Modeling & Simulat Grp, Oak Ridge, TN 37831 USA. [Allgood, Glenn] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Kuruganti, Teja] Oak Ridge Natl Lab, Computat Sci & Engn Div, Oak Ridge, TN 37831 USA. RP Nutaro, J (reprint author), Oak Ridge Natl Lab, One Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM nutarojj@ornl.gov OI Nutaro, James/0000-0001-7360-2836 NR 21 TC 0 Z9 0 U1 0 U2 1 PU SAGE PUBLICATIONS INC PI THOUSAND OAKS PA 2455 TELLER RD, THOUSAND OAKS, CA 91320 USA SN 1548-5129 EI 1557-380X J9 J DEF MODEL SIMUL-AP JI J. Def. Model. Simul.-Appl. Methodol. Technol.-JDMS PD JAN PY 2016 VL 13 IS 1 BP 35 EP 41 DI 10.1177/1548512915591049 PG 7 WC Engineering, Multidisciplinary SC Engineering GA DA5IF UT WOS:000367836000004 ER PT J AU Turick, CE Berry, CJ AF Turick, Charles E. Berry, Christopher J. TI Review of concrete biodeterioration in relation to nuclear waste SO JOURNAL OF ENVIRONMENTAL RADIOACTIVITY LA English DT Review DE Concrete; Biodegradation; Nuclear waste storage; Biogeochemistry; Biofilms ID MICROBIALLY-INFLUENCED DEGRADATION; SULFUR-OXIDIZING BACTERIA; CORRODED CONCRETE; SEWER PIPES; CORROSION; CEMENT; DETERIORATION; BIOFILMS; BIODEGRADATION; SYSTEMS AB Storage of radioactive waste in concrete structures is a means of containing wastes and related radio-nuclides generated from nuclear operations in many countries. Previous efforts related to microbial impacts on concrete structures that are used to contain radioactive waste showed that microbial activity can play a significant role in the process of concrete degradation and ultimately structural deterioration. This literature review examines the research in this field and is focused on specific parameters that are applicable to modeling and prediction of the fate of concrete structures used to store or dispose of radioactive waste. Rates of concrete biodegradation vary with the environmental conditions, illustrating a need to understand the bioavailability of key compounds involved in microbial activity. Specific parameters require pH and osmotic pressure to be within a certain range to allow for microbial growth as well as the availability and abundance of energy sources such as components involved in sulfur, iron and nitrogen oxidation. Carbon flow and availability are also factors to consider in predicting concrete biodegradation. The microbial contribution to degradation of the concrete structures containing radioactive waste is a constant possibility. The rate and degree of concrete biodegradation is dependent on numerous physical, chemical and biological parameters. Parameters to focus on for modeling activities and possible options for mitigation that would minimize concrete biodegradation are discussed and include key conditions that drive microbial activity on concrete surfaces. (C) 2015 Published by Elsevier Ltd. C1 [Turick, Charles E.; Berry, Christopher J.] Savannah River Natl Lab, Environm Sci & Biotechnol, Aiken, SC 29808 USA. RP Turick, CE (reprint author), Savannah River Natl Lab, Environm Sci & Biotechnol, Bldg 999-W, Aiken, SC 29808 USA. EM Charles.Turick@srnl.doe.gov FU U.S. Department of Energy [DE-AC09-08SR22470] FX This work was funded by the U.S. Department of Energy under contract number DE-AC09-08SR22470. NR 61 TC 1 Z9 1 U1 16 U2 33 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0265-931X EI 1879-1700 J9 J ENVIRON RADIOACTIV JI J. Environ. Radioact. PD JAN PY 2016 VL 151 BP 12 EP 21 DI 10.1016/j.jenvrad.2015.09.005 PN 1 PG 10 WC Environmental Sciences SC Environmental Sciences & Ecology GA DA4JZ UT WOS:000367767500002 PM 26397745 ER PT J AU Snow, MS Snyder, DC AF Snow, Mathew S. Snyder, Darin C. TI Cs-135/Cs-137 isotopic composition of environmental samples across Europe: Environmental transport and source term emission applications SO JOURNAL OF ENVIRONMENTAL RADIOACTIVITY LA English DT Article DE Cs-135; Cs-137; Chernobyl; Sellafield; Attribution ID CHERNOBYL ACCIDENT; RADIOACTIVE CONTAMINATION; GAMMA-EMITTERS; NUCLEAR; RATIOS; CS-137; SOIL; FALLOUT; CS-137/CS-135; RADIOCESIUM AB Cs-135/Cs-137 isotopic analyses represent an important tool for studying the fate and transport of radiocesium in the environment; in this work the Cs-135/Cs-137 isotopic composition in environmental samples taken from across Europe is reported. Surface soil and vegetation samples from western Russia, Ukraine, Austria, and Hungary show consistent aged thermal fission product Cs-135/Cs-137 isotope ratios of 0.58 +/- 0.01 (age corrected to 1/1/15), with the exception of one sample of soil-moss from Hungary which shows an elevated Cs-135/Cs-137 ratio of 1.78 +/- 0.12. With the exception of the outlier sample from Hungary, surface soil/vegetation data are in quantitative agreement with values previously reported for soils within the Chernobyl exclusion zone, suggesting that radiocesium at these locations is primarily composed of homogenous airborne deposition from Chernobyl. Seawater samples taken from the Irish Sea show Cs-135/Cs-137 isotope ratios of 1.22 +/- 0.11 (age corrected to 1/1/15), suggesting aged thermal fission product Cs discharged from Sellafield. The differences in Cs-135/Cs-137 isotope ratios between Sellafield, Chernobyl, and global nuclear weapons testing fallout indicate that Cs-135/Cs-137 isotope ratios can be utilized to discriminate between and track radiocesium transport from different nuclear production source terms, including major emission sources in Europe. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Snow, Mathew S.; Snyder, Darin C.] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Snow, MS (reprint author), Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA. EM mathew.snow@inl.gov RI Snyder, Darin/B-6863-2017 OI Snyder, Darin/0000-0001-8104-4248 FU U.S. Department of Homeland Security [2012-DN-130-NF0001-02]; Battelle Energy Alliance, LLC [DE-AC07-05ID14517]; U.S. Department of Energy FX This material is based upon work supported in part by the U.S. Department of Homeland Security under Grant Award Number, 2012-DN-130-NF0001-02, and in part, by Battelle Energy Alliance, LLC under Contract No. DE-AC07-05ID14517 with the U.S. Department of Energy. Neither the U.S. 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. References herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the U.S. Government or any agency thereof. Views and opinions of the authors expressed herein do not necessarily state or reflect those of the U.S. Government or any agency thereof. NR 45 TC 7 Z9 7 U1 4 U2 13 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0265-931X EI 1879-1700 J9 J ENVIRON RADIOACTIV JI J. Environ. Radioact. PD JAN PY 2016 VL 151 BP 258 EP 263 DI 10.1016/j.jenvrad.2015.10.025 PN 1 PG 6 WC Environmental Sciences SC Environmental Sciences & Ecology GA DA4JZ UT WOS:000367767500030 PM 26540258 ER PT J AU White, AC Rogers, A Rees, M Osborne, CP AF White, Angela C. Rogers, Alistair Rees, Mark Osborne, Colin P. TI How can we make plants grow faster? A source-sink perspective on growth rate SO JOURNAL OF EXPERIMENTAL BOTANY LA English DT Review DE Carbon; crops; models; nitrogen; plant growth; regulation; sink; source ID ELEVATED CARBON-DIOXIDE; VEGETATIVE STORAGE PROTEIN; AIR CO2 ENRICHMENT; NITRATE REDUCTASE; WHEAT PLANTS; CROP YIELD; TREHALOSE 6-PHOSPHATE/SNRK1; PHOTOSYNTHETIC ACCLIMATION; LEAF PHOTOSYNTHESIS; RESOURCE-ALLOCATION AB Growth is a major component of fitness in all organisms, an important mediator of competitive interactions in plant communities, and a central determinant of yield in crops. Understanding what limits plant growth is therefore of fundamental importance to plant evolution, ecology, and crop science, but each discipline views the process from a different perspective. This review highlights the importance of source-sink interactions as determinants of growth. The evidence for source-and sink-limitation of growth, and the ways in which regulatory molecular feedback systems act to maintain an appropriate source: sink balance, are first discussed. Evidence clearly shows that future increases in crop productivity depend crucially on a quantitative understanding of the extent to which sources or sinks limit growth, and how this changes during development. To identify bottlenecks limiting growth and yield, a holistic view of growth is required at the whole-plant scale, incorporating mechanistic interactions between physiology, resource allocation, and plant development. Such a holistic perspective on source-sink interactions will allow the development of a more integrated, whole-system level understanding of growth, with benefits across multiple disciplines. C1 [White, Angela C.; Rees, Mark; Osborne, Colin P.] Univ Sheffield, Dept Anim & Plant Sci, Sheffield S10 2TN, S Yorkshire, England. [Rogers, Alistair] Brookhaven Natl Lab, Biol Environm & Climate Sci Dept, Upton, NY 11973 USA. RP White, AC (reprint author), Univ Sheffield, Dept Anim & Plant Sci, Sheffield S10 2TN, S Yorkshire, England. EM angela.white@sheffield.ac.uk; c.p.osborne@sheffield.ac.uk RI Rogers, Alistair/E-1177-2011 OI Rogers, Alistair/0000-0001-9262-7430 FU Society for Experimental Biology (SEB); United States Department of Energy [DE-SC00112704]; Next-Generation Ecosystem Experiments (NGEE Tropics) project by the Office of Biological and Environmental Research in the Department of Energy, Office of Science FX We thank Professor Andrew Fleming (Department of Animal and Plant Sciences, University of Sheffield) for helpful discussions relating to the manuscript. We are grateful to the three anonymous reviewers who provided constructive and insightful comments that significantly improved the manuscript. We thank Tiffany Bowman (Brookhaven National Laboratory) for assistance with graphic design. AW was supported by a PhD studentship from the Society for Experimental Biology (SEB). AR was supported by the United States Department of Energy contract No. DE-SC00112704 to Brookhaven National Laboratory and by the Next-Generation Ecosystem Experiments (NGEE Tropics) project that is supported by the Office of Biological and Environmental Research in the Department of Energy, Office of Science. NR 142 TC 5 Z9 5 U1 33 U2 122 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0022-0957 EI 1460-2431 J9 J EXP BOT JI J. Exp. Bot. PD JAN PY 2016 VL 67 IS 1 BP 31 EP 45 DI 10.1093/jxb/erv447 PG 15 WC Plant Sciences SC Plant Sciences GA DA5BE UT WOS:000367816300003 PM 26466662 ER PT J AU Yan, ZZ Tracy, C Veeraraghavan, M Jin, T Liu, ZY AF Yan, Zhenzhen Tracy, Chris Veeraraghavan, Malathi Jin, Tian Liu, Zhengyang TI A Network Management System for Handling Scientific Data Flows SO JOURNAL OF NETWORK AND SYSTEMS MANAGEMENT LA English DT Article DE NetFlow traffic analysis; Elephant flows; Scientific computing; Research and education networks (RENs); MPLS; Virtual circuits ID INTERNET; MPLS AB Large scientific data transfers often occur at high rates causing increased burstiness in Internet traffic. To limit the adverse effects of these high-rate large-sized flows, which are referred to as flows, on delay-sensitive audio/video flows, a network management system called Alpha Flow Traffic Engineering System (AFTES) is proposed for intra-domain traffic engineering. An offline approach is used in which AFTES analyzes NetFlow records collected by routers, extracts source-destination address prefixes of flows, and uses these prefixes to configure firewall filters at ingress routers of a provider's network to redirect future flows to traffic-engineered paths and isolated queues. The effectiveness of this scheme was evaluated through an analysis of 7 months of NetFlow data obtained from an ESnet router. For this data set, 91 % of bytes generated by flows during high-rate intervals would have been directed had AFTES been deployed. The negative aspect of using address prefixes in firewall filters, i.e., the redirection of flows to -flow paths/queues, was also quantified. C1 [Yan, Zhenzhen; Veeraraghavan, Malathi] Univ Virginia, Dept Elect & Comp Engn, Charlottesville, VA 22904 USA. [Tracy, Chris] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Energy Sci Network ESnet, Berkeley, CA 94720 USA. [Jin, Tian; Liu, Zhengyang] Univ Virginia, Dept Comp Sci, Charlottesville, VA 22904 USA. RP Veeraraghavan, M (reprint author), Univ Virginia, Dept Elect & Comp Engn, Charlottesville, VA 22904 USA. EM zy4d@virginia.edu; ctracy@es.net; mv5g@virginia.edu; tj3sr@virginia.edu; zl4ef@virginia.edu FU NSF [OCI-1127340, CNS-1116081, ACI-1340910, CNS-1405171]; U.S. DOE [DE-SC0002350, DE-SC0007341]; Office of Science, Office of Basic Energy Sciences, of the U.S. DOE [DE-AC02-05CH11231]; Office of Science of the U.S. DOE through the American Recovery and Reinvestment Act [DE-AC02-05CH11231] FX The UVA portion was supported by NSF grants OCI-1127340, CNS-1116081, ACI-1340910, CNS-1405171 and U.S. DOE grants DE-SC0002350 and DE-SC0007341. The ESnet portion was supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. DOE under Contract No. DE-AC02-05CH11231. This research used resources of the ESnet ANI Testbed, which is supported by the Office of Science of the U.S. DOE under contract DE-AC02-05CH11231, funded through the American Recovery and Reinvestment Act of 2009. NR 46 TC 0 Z9 0 U1 3 U2 5 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1064-7570 EI 1573-7705 J9 J NETW SYST MANAG JI J. Netw. Syst. Manag. PD JAN PY 2016 VL 24 IS 1 BP 1 EP 33 DI 10.1007/s10922-014-9336-2 PG 33 WC Computer Science, Information Systems; Telecommunications SC Computer Science; Telecommunications GA DA3FM UT WOS:000367682400001 ER PT J AU Dziarzhytski, S Gerasimova, N Goderich, R Mey, T Reininger, R Rubhausen, M Siewert, F Weigelt, H Brenner, G AF Dziarzhytski, Siarhei Gerasimova, Natalia Goderich, Rene Mey, Tobias Reininger, Ruben Ruebhausen, Michael Siewert, Frank Weigelt, Holger Brenner, Guenter TI Microfocusing at the PG1 beamline at FLASH SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article; Proceedings Paper CT 2nd Workshop on FEL Photon Diagnostics, Instrumentation and Beamlines Design (PhotonDiag) CY JUN 08-10, 2015 CL Int Ctr Theoretical Phys, Trieste, ITALY SP Elettra Sincrotrone Trieste, FELs EUROPE HO Int Ctr Theoretical Phys DE free-electron laser; Kirkpatrick-Baez mirror system; microfocus; plane-grating monochromator beamline ID FREE-ELECTRON LASER; COHERENCE PROPERTIES; RAY; MONOCHROMATOR; METROLOGY; MIRROR; BESSY AB The Kirkpatrick-Baez (KB) refocusing mirror system installed at the PG1 branch of the plane-grating monochromator beamline at the soft X-ray/XUV free-electron laser in Hamburg (FLASH) is designed to provide tight aberration-free focusing down to 4 mu m x 6 mu m full width at half-maximum (FWHM) on the sample. Such a focal spot size is mandatory to achieve ultimate resolution and to guarantee best performance of the vacuum-ultraviolet (VUV) off-axis parabolic double-monochromator Raman spectrometer permanently installed at the PG1 beamline as an experimental end-station. The vertical beam size on the sample of the Raman spectrometer, which operates without entrance slit, defines and limits the energy resolution of the instrument which has an unprecedented design value of 2 meV for photon energies below 70 eV and about 15 meV for higher energies up to 200 eV. In order to reach the designed focal spot size of 4 mu m FWHM (vertically) and to hold the highest spectrometer resolution, special fully motorized in-vacuum manipulators for the KB mirror holders have been developed and the optics have been aligned employing wavefront-sensing techniques as well as ablative imprints analysis. Aberrations like astigmatism were minimized. In this article the design and layout of the KB mirror manipulators, the alignment procedure as well as microfocus optimization results are presented. C1 [Dziarzhytski, Siarhei; Weigelt, Holger; Brenner, Guenter] DESY, D-22067 Hamburg, Germany. [Gerasimova, Natalia] European XFEL GmbH, D-22761 Hamburg, Germany. [Goderich, Rene] Univ S Florida, Tampa, FL 33620 USA. [Mey, Tobias] Laser Lab Gottingen eV, D-37077 Gottingen, Germany. [Reininger, Ruben] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Ruebhausen, Michael] Univ Hamburg, D-22607 Hamburg, Germany. [Ruebhausen, Michael] Ctr Free Electron Laser Sci, D-22607 Hamburg, Germany. [Siewert, Frank] Helmholtz Zentrum Berlin BESSY II, Inst Nanometre Opt & Technol, D-12489 Berlin, Germany. RP Dziarzhytski, S (reprint author), DESY, Notkestr 85, D-22067 Hamburg, Germany. EM siarhei.dziarzhytski@desy.de FU European Metrology Research Project, EMRP-JRP SIB58 Angles within the EURAMET program of the European Union; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX The authors are grateful to the DESY FS-BT workshop team lead by Jens Brehling for assistance and help in KB mirrors holders production and also to the MEA-2 survey group with Markus Schloesser for assistance in fiducialization and prealignment of the KB mirrors. The work of F. Siewert is partly funded by the European Metrology Research Project, EMRP-JRP SIB58 Angles within the EURAMET program of the European Union. The work of R. Reininger was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. We also thank B. Keitel and E. Plonjes for assistance with the wavefront sensor operation. NR 24 TC 1 Z9 1 U1 2 U2 10 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 JAN PY 2016 VL 23 BP 123 EP 131 DI 10.1107/S1600577515023127 PN 1 PG 9 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA DA1IG UT WOS:000367548900017 PM 26698054 ER PT J AU Bencivenga, F Zangrando, M Svetina, C Abrami, A Battistoni, A Borghes, R Capotondi, F Cucini, R Dallari, F Danailov, M Demidovich, A Fava, C Gaio, G Gerusina, S Gessini, A Giacuzzo, F Gobessi, R Godnig, R Grisonich, R Kiskinova, M Kurdi, G Loda, G Lonza, M Mahne, N Manfredda, M Mincigrucci, R Pangon, G Parisse, P Passuello, R Pedersoli, E Pivetta, L Prica, M Principi, E Rago, I Raimondi, L Sauro, R Scarcia, M Sigalotti, P Zaccaria, M Masciovecchio, C AF Bencivenga, Filippo Zangrando, Marco Svetina, Cristian Abrami, Alessandro Battistoni, Andrea Borghes, Roberto Capotondi, Flavio Cucini, Riccardo Dallari, Francesco Danailov, Miltcho Demidovich, Alexander Fava, Claudio Gaio, Giulio Gerusina, Simone Gessini, Alessandro Giacuzzo, Fabio Gobessi, Riccardo Godnig, Roberto Grisonich, Riccardo Kiskinova, Maya Kurdi, Gabor Loda, Giorgio Lonza, Marco Mahne, Nicola Manfredda, Michele Mincigrucci, Riccardo Pangon, Gianpiero Parisse, Pietro Passuello, Roberto Pedersoli, Emanuele Pivetta, Lorenzo Prica, Milan Principi, Emiliano Rago, Ilaria Raimondi, Lorenzo Sauro, Roberto Scarcia, Martin Sigalotti, Paolo Zaccaria, Maurizio Masciovecchio, Claudio TI Experimental setups for FEL-based four-wave mixing experiments at FERMI SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article; Proceedings Paper CT 2nd Workshop on FEL Photon Diagnostics, Instrumentation and Beamlines Design (PhotonDiag) CY JUN 08-10, 2015 CL Int Ctr Theoretical Phys, Trieste, ITALY SP Elettra Sincrotrone Trieste, FELs EUROPE HO Int Ctr Theoretical Phys DE free-electron lasers; non-linear optics; four-wave-mixing; transient grating ID FREE-ELECTRON LASER; TRANSIENT GRATING SPECTROSCOPY; X-RAY-SCATTERING; EXTREME-ULTRAVIOLET; DYNAMICS; COHERENT; SCIENCE; OPTICS; SYSTEM; PULSES AB The recent advent of free-electron laser (FEL) sources is driving the scientific community to extend table-top laser research to shorter wavelengths adding elemental selectivity and chemical state specificity. Both a compact setup (mini-TIMER) and a separate instrument (EIS-TIMER) dedicated to four-wavemixing (FWM) experiments has been designed and constructed, to be operated as a branch of the Elastic and Inelastic Scattering beamline: EIS. The FWM experiments that are planned at EIS-TIMER are based on the transient grating approach, where two crossed FEL pulses create a controlled modulation of the sample excitations while a third time-delayed pulse is used to monitor the dynamics of the excited state. This manuscript describes such experimental facilities, showing the preliminary results of the commissioning of the EIS-TIMER beamline, and discusses original experimental strategies being developed to study the dynamics of matter at the fs-nm time-length scales. In the near future such experimental tools will allow more sophisticated FEL-based FWM applications, that also include the use of multiple and multi-color FEL pulses. C1 [Bencivenga, Filippo; Zangrando, Marco; Svetina, Cristian; Abrami, Alessandro; Borghes, Roberto; Capotondi, Flavio; Cucini, Riccardo; Danailov, Miltcho; Demidovich, Alexander; Fava, Claudio; Gaio, Giulio; Gerusina, Simone; Gessini, Alessandro; Giacuzzo, Fabio; Gobessi, Riccardo; Godnig, Roberto; Grisonich, Riccardo; Kiskinova, Maya; Kurdi, Gabor; Loda, Giorgio; Lonza, Marco; Mahne, Nicola; Manfredda, Michele; Mincigrucci, Riccardo; Pangon, Gianpiero; Parisse, Pietro; Passuello, Roberto; Pedersoli, Emanuele; Pivetta, Lorenzo; Prica, Milan; Principi, Emiliano; Rago, Ilaria; Raimondi, Lorenzo; Sauro, Roberto; Scarcia, Martin; Sigalotti, Paolo; Zaccaria, Maurizio; Masciovecchio, Claudio] ELETTRA Sincrotrone Trieste SCpA, I-34149 Trieste, Italy. [Zangrando, Marco] IOM CNR, Lab TASC, I-34149 Trieste, Italy. [Svetina, Cristian] Univ Trieste, Grad Sch Nanotechnol, I-34127 Trieste, Italy. [Battistoni, Andrea] Stanford Univ, SLAC, PULSE Inst Ultrafast Energy Sci, Stanford, CA 94305 USA. [Dallari, Francesco] Univ Trento, Dept Phys, Trento, Italy. [Mincigrucci, Riccardo] Univ Perugia, Dept Phys & Geol, I-06100 Perugia, Italy. RP Bencivenga, F (reprint author), ELETTRA Sincrotrone Trieste SCpA, SS 14,Km 163-5 AREA Sci Pk, I-34149 Trieste, Italy. EM filippo.bencivenga@elettra.eu RI Zangrando, Marco/E-1326-2015; OI Zangrando, Marco/0000-0001-8860-3962; PARISSE, Pietro/0000-0002-7420-2778 FU European Research Council through the ERC [202804-TIMER] FX M. Svandrlik and all the FERMI team are gratefully acknowledged for their valuable support. The authors acknowledge support from the European Research Council through the ERC Grant N.202804-TIMER. NR 41 TC 2 Z9 2 U1 2 U2 10 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 JAN PY 2016 VL 23 BP 132 EP 140 DI 10.1107/S1600577515021104 PN 1 PG 9 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA DA1IG UT WOS:000367548900018 PM 26698055 ER PT J AU Antipov, S Baryshev, SV Butler, JE Antipova, O Liu, Z Stoupin, S AF Antipov, S. Baryshev, S. V. Butler, J. E. Antipova, O. Liu, Z. Stoupin, S. TI Single-crystal diamond refractive lens for focusing X-rays in two dimensions SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article; Proceedings Paper CT 2nd Workshop on FEL Photon Diagnostics, Instrumentation and Beamlines Design (PhotonDiag) CY JUN 08-10, 2015 CL Int Ctr Theoretical Phys, Trieste, ITALY SP Elettra Sincrotrone Trieste, FELs EUROPE HO Int Ctr Theoretical Phys DE diamond two-dimensional lens; X-ray optics; compound refractive lens; laser etching ID FREE-ELECTRON LASER; MONOCHROMATOR; 3RD-GENERATION; REFLECTIVITY; OPTICS; BEAMS AB The fabrication and performance evaluation of single-crystal diamond refractive X-ray lenses of which the surfaces are paraboloids of revolution for focusing X-rays in two dimensions simultaneously are reported. The lenses were manufactured using a femtosecond laser micromachining process and tested using X-ray synchrotron radiation. Such lenses were stacked together to form a standard compound refractive lens (CRL). Owing to the superior physical properties of the material, diamond CRLs could become indispensable wavefront-preserving primary focusing optics for X-ray free-electron lasers and the next-generation synchrotron storage rings. They can be used for highly efficient refocusing of the extremely bright X-ray sources for secondary optical schemes with limited aperture such as nanofocusing Fresnel zone plates and multilayer Laue lenses. C1 [Antipov, S.; Baryshev, S. V.; Butler, J. E.] Euclid Techlabs LLC, Solon, OH 44139 USA. [Butler, J. E.] Russian Acad Sci, Inst Appl Phys, Nizhnii Novgorod, Russia. [Antipova, O.] IIT, Dept Biol & Chem Sci, Chicago, IL 60616 USA. [Liu, Z.; Stoupin, S.] Argonne Natl Lab, Adv Photon Source, Lemont, IL 60439 USA. RP Stoupin, S (reprint author), Argonne Natl Lab, Adv Photon Source, Lemont, IL 60439 USA. EM s.antipov@euclidtechlabs.com RI Butler, James/B-7965-2008 OI Butler, James/0000-0002-4794-7176 FU DOE SBIR program [DE-SC0013129]; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Act 220 of the Russian Government [14.B25.31.0021]; National Institute of General Medical Sciences of the National Institutes of Health [9 P41 GM103622] FX We are indebted to K.-J. Kim, Yu. V. Shvyd'ko, C. Jacobsen and A. Sandy for helpful discussions on the topic of X-ray refractive optics. R. Woods and K. Lang are acknowledged for technical support. Euclid Techlabs LLC acknowledges support from DOE SBIR program grant No. DE-SC0013129. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. Use of the Advanced Photon Source was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. JEB acknowledges the support of the Act 220 of the Russian Government (Agreement No. 14.B25.31.0021 with the host organization IAP RAS). BioCAT acknowledges support by grant 9 P41 GM103622 from the National Institute of General Medical Sciences of the National Institutes of Health. NR 23 TC 4 Z9 4 U1 2 U2 20 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 JAN PY 2016 VL 23 BP 163 EP 168 DI 10.1107/S1600577515020639 PN 1 PG 6 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA DA1IG UT WOS:000367548900022 PM 26698059 ER PT J AU Zhou, L Idir, M Bouet, N Kaznatcheev, K Huang, L Vescovi, M Dai, YF Li, SY AF Zhou, Lin Idir, Mourad Bouet, Nathalie Kaznatcheev, Konstantine Huang, Lei Vescovi, Matthew Dai, Yifan Li, Shengyi TI One-dimensional ion-beam figuring for grazing-incidence reflective optics SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article; Proceedings Paper CT 2nd Workshop on FEL Photon Diagnostics, Instrumentation and Beamlines Design (PhotonDiag) CY JUN 08-10, 2015 CL Int Ctr Theoretical Phys, Trieste, ITALY SP Elettra Sincrotrone Trieste, FELs EUROPE HO Int Ctr Theoretical Phys DE ion beam figuring; synchrotron optics; one-dimensional ID REMOVAL FUNCTIONS AB One-dimensional ion-beam figuring (1D-IBF) can improve grazing-incidence reflective optics, such as Kirkpatrick-Baez mirrors. 1D-IBF requires only one motion degree of freedom, which reduces equipment complexity, resulting in compact and low-cost IBF instrumentation. Furthermore, 1D-IBF is easy to integrate into a single vacuum system with other fabrication processes, such as a thin-film deposition. The NSLS-II Optical Metrology and Fabrication Group has recently integrated the 1D-IBF function into an existing thin-film deposition system by adding an RF ion source to the system. Using a rectangular grid, a 1D removal function needed to perform 1D-IBF has been produced. In this paper, demonstration experiments of the 1D-IBF process are presented on one spherical and two plane samples. The final residual errors on both plane samples are less than 1 nm r.m.s. The surface error on the spherical sample has been successfully reduced by a factor of 12. The results show that the 1D-IBF method is an effective method to process high-precision 1D synchrotron optics. C1 [Zhou, Lin; Dai, Yifan; Li, Shengyi] Natl Univ Def Technol, Coll Mechatron Engn & Automat, Changsha 410073, Hunan, Peoples R China. [Zhou, Lin; Idir, Mourad; Bouet, Nathalie; Kaznatcheev, Konstantine; Huang, Lei; Vescovi, Matthew] Brookhaven Natl Lab, NSLS 2, Upton, NY 11973 USA. [Zhou, Lin; Dai, Yifan; Li, Shengyi] Hunan Key Lab Ultraprecis Machining Technol, Changsha 410073, Hunan, Peoples R China. RP Idir, M (reprint author), Brookhaven Natl Lab, NSLS 2, POB 5000, Upton, NY 11973 USA. EM midir@bnl.gov OI Bouet, Nathalie/0000-0002-5816-9429 FU US Department of Energy, Office of Science, Office of Basic Energy sciences [DE-AC-02-98CH10886]; Program for New Century Excellent Talents in University [NCET-13-0165]; National Natural Science Foundation of China [91323302] FX This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy sciences, under contract No. DE-AC-02-98CH10886. LZ was supported by the Program for New Century Excellent Talents in University (No. NCET-13-0165) and the National Natural Science Foundation of China (No. 91323302). The authors acknowledge Ray Conley for his support during the beginning of this project. The authors greatly appreciate the valuable suggestions and specific comments of the different referees to improve this article. NR 14 TC 1 Z9 1 U1 1 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 JAN PY 2016 VL 23 BP 182 EP 186 DI 10.1107/S1600577515021621 PN 1 PG 5 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA DA1IG UT WOS:000367548900025 PM 26698062 ER PT J AU Ross, S Haji-Sheikh, M Huntington, A Kline, D Lee, A Li, YL Rhee, J Tarpley, M Walko, DA Westberg, G Williams, G Zou, HF Landahl, E AF Ross, Steve Haji-Sheikh, Michael Huntington, Andrew Kline, David Lee, Adam Li, Yuelin Rhee, Jehyuk Tarpley, Mary Walko, Donald A. Westberg, Gregg Williams, George Zou, Haifeng Landahl, Eric TI X-ray characterization of a multichannel smart-pixel array detector SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article; Proceedings Paper CT 2nd Workshop on FEL Photon Diagnostics, Instrumentation and Beamlines Design (PhotonDiag) CY JUN 08-10, 2015 CL Int Ctr Theoretical Phys, Trieste, ITALY SP Elettra Sincrotrone Trieste, FELs EUROPE HO Int Ctr Theoretical Phys DE X-ray detector; pixel array detector; CMOS ASIC ID TIME; PILATUS; DIFFRACTION; DYNAMICS; CHIP AB The Voxtel VX-798 is a prototype X-ray pixel array detector (PAD) featuring a silicon sensor photodiode array of 48 x 48 pixels, each 130 mu m x 130 mu m x 520 mu m thick, coupled to a CMOS readout application specific integrated circuit (ASIC). The first synchrotron X-ray characterization of this detector is presented, and its ability to selectively count individual X-rays within two independent arrival time windows, a programmable energy range, and localized to a single pixel is demonstrated. During our first trial run at Argonne National Laboratory's Advance Photon Source, the detector achieved a 60 ns gating time and 700 eV full width at half-maximum energy resolution in agreement with design parameters. Each pixel of the PAD holds two independent digital counters, and the discriminator for X-ray energy features both an upper and lower threshold to window the energy of interest discarding unwanted background. This smart-pixel technology allows energy and time resolution to be set and optimized in software. It is found that the detector linearity follows an isolated dead-time model, implying that megahertz count rates should be possible in each pixel. Measurement of the line and point spread functions showed negligible spatial blurring. When combined with the timing structure of the synchrotron storage ring, it is demonstrated that the area detector can perform both picosecond time-resolved X-ray diffraction and fluorescence spectroscopy measurements. C1 [Ross, Steve; Haji-Sheikh, Michael; Westberg, Gregg] No Illinois Univ, Dept Elect Engn, De Kalb, IL 60115 USA. [Huntington, Andrew; Lee, Adam; Rhee, Jehyuk; Williams, George; Zou, Haifeng] Voxtel Inc, Beaverton, OR 97006 USA. [Kline, David; Li, Yuelin; Walko, Donald A.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Tarpley, Mary; Landahl, Eric] De Paul Univ, Dept Phys, Chicago, IL 60614 USA. RP Landahl, E (reprint author), De Paul Univ, Dept Phys, Chicago, IL 60614 USA. EM elandahl@depaul.edu FU US Department of Energy (DOE) Small Business Innovative Research program [DE-SC0004235]; US DOE [DE-AC02-06CH11357]; College of Engineering and Engineering Technology, Northern Illinois University FX Detector development by Voxtel Inc. was supported by the US Department of Energy (DOE) Small Business Innovative Research program contract DE-SC0004235. Use of beamlines 7-ID-C and 8-ID-I of the Advanced Photon Source, an Office of Science User Facility operated for the US DOE Office of Science by Argonne National Laboratory, was supported by the US DOE under Contract No. DE-AC02-06CH11357. The MRDL facility is supported by the College of Engineering and Engineering Technology, Northern Illinois University. NR 26 TC 2 Z9 2 U1 3 U2 3 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 JAN PY 2016 VL 23 BP 196 EP 205 DI 10.1107/S1600577515018044 PN 1 PG 10 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA DA1IG UT WOS:000367548900027 PM 26698064 ER PT J AU Skevas, T Hayden, NJ Swinton, SM Lupi, F AF Skevas, Theodoros Hayden, Noel J. Swinton, Scott M. Lupi, Frank TI Landowner willingness to supply marginal land for bioenergy production SO LAND USE POLICY LA English DT Article DE Bioenergy; Land use; Marginal land; Michigan; Survey ID CROPS; MODEL; SWITCHGRASS; ATTITUDES; BIOFUELS; PRICES AB This study elicits willingness to supply marginal land for biomass cultivation in Southern Lower Michigan. Most of the surveyed landowners are not interested in renting land for bioenergy crop production. Those who are interested offer relatively little land for bioenergy crops, even at rental rates three times current levels. Willing landowners would prefer to grow a significant portion of these crops on cropland rather than non-crop, marginal land. Hence, the area of marginal land that owners are willing to supply for bioenergy crop production falls far short of area estimates based on remote sensing that ignore landowner preferences. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Skevas, Theodoros; Hayden, Noel J.; Swinton, Scott M.; Lupi, Frank] Michigan State Univ, Dept Agr Food & Resource Econ, E Lansing, MI 48824 USA. [Skevas, Theodoros; Hayden, Noel J.; Swinton, Scott M.] Michigan State Univ, Great Lakes Bioenergy Res Ctr, E Lansing, MI 48824 USA. RP Skevas, T (reprint author), Univ Florida, Gulf Coast Res & Educ Ctr, 14625 Co Rd 672, Wimauma, FL 32611 USA. EM skevast@ufl.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). NR 30 TC 6 Z9 6 U1 5 U2 12 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0264-8377 EI 1873-5754 J9 LAND USE POLICY JI Land Use Pol. PD JAN PY 2016 VL 50 BP 507 EP 517 DI 10.1016/j.landusepol.2015.09.027 PG 11 WC Environmental Studies SC Environmental Sciences & Ecology GA DA4FO UT WOS:000367755700046 ER PT J AU Jiang, YY Rocha, AV Rastetter, EB Shaver, GR Mishra, U Zhuang, QL Kwiatkowski, BL AF Jiang, Yueyang Rocha, Adrian V. Rastetter, Edward B. Shaver, Gaius R. Mishra, Umakant Zhuang, Qianlai Kwiatkowski, Bonnie L. TI C-N-P interactions control climate driven changes in regional patterns of C storage on the North Slope of Alaska SO LANDSCAPE ECOLOGY LA English DT Article DE Climate warming; Nutrient budget; C balance; Nutrient limitation; C-nutrient interaction ID ARCTIC TUNDRA ECOSYSTEMS; SOIL ORGANIC-MATTER; LONG-TERM NUTRIENT; CARBON STORAGE; ENVIRONMENTAL-FACTORS; SPECIES COMPOSITION; NITROGEN DYNAMICS; GLOBAL CHANGE; PLANT-GROWTH; CO2 FLUX AB As climate warms, changes in the carbon (C) balance of arctic tundra will play an important role in the global C balance. The C balance of tundra is tightly coupled to the nitrogen (N) and phosphorus (P) cycles because soil organic matter is the principal source of plant-available nutrients and determines the spatial variation of vegetation biomass across the North Slope of Alaska. Warming will accelerate these nutrient cycles, which should stimulate plant growth. We applied the multiple element limitation model to investigate the spatial distribution of soil organic matter and vegetation on the North Slope of Alaska and examine the effects of changes in N and P cycles on tundra C budgets under climate warming. The spatial variation of vegetation biomass on the North Slope is mainly determined by nutrient mineralization, rather than air temperature. Our simulations show substantial increases in N and P mineralization with climate warming and consequent increases in nutrient availability to plants. There are distinctly different changes in N versus P cycles in response to warming. N is lost from the region because the warming-induced increase in N mineralization is in excess of plant uptake. However, P is more tightly cycled than N and the small loss of P under warming can be compensated by entrainment of recently weathered P into the ecosystem cycle. The increase in nutrient availability results in larger C gains in vegetation than C losses from soils and hence a net accumulation of C in the ecosystems. The ongoing climate warming in Arctic enhances mineralization and leads to a net transfer of nutrient from soil organic matter to vegetation, thereby stimulating tundra plant growth and increased C sequestration in the tundra ecosystems. The C balance of the region is predominantly controlled by the internal nutrient cycles, and the external nutrient supply only exerts a minor effect on C budget. C1 [Jiang, Yueyang] Oregon State Univ, Dept Forest Ecosyst & Soc, Corvallis, OR 97331 USA. [Jiang, Yueyang; Rastetter, Edward B.; Shaver, Gaius R.; Kwiatkowski, Bonnie L.] Ctr Ecosyst, Marine Biol Lab, Woods Hole, MA 02543 USA. [Rocha, Adrian V.] Univ Notre Dame, Dept Biol, Notre Dame, IN 46556 USA. [Mishra, Umakant] Argonne Natl Lab, Div Environm Sci, Argonne, IL 60439 USA. [Zhuang, Qianlai] Purdue Univ, Dept Earth Atmospher & Planetary Sci, W Lafayette, IN 47907 USA. RP Jiang, YY (reprint author), Oregon State Univ, Dept Forest Ecosyst & Soc, Corvallis, OR 97331 USA. EM yueyang.jiang@oregonstate.edu OI Rastetter, Edward/0000-0002-8620-5431; Kwiatkowski, Bonnie/0000-0003-0158-9753 FU NSF [DEB-1026843, EF-1065587, OPP-1107707] FX We gratefully acknowledge support from NSF Grants # DEB-1026843, EF-1065587, and OPP-1107707 to the Marine Biological Laboratory, Woods Hole, MA. We acknowledge the use of Alaska Arctic Bioclimate Subzones map, Alaska Arctic Biomass map, and Alaska Arctic Vegetation map derived from the Toolik-Arctic Geobotanical Atlas (http://www.arcticatlas.org/). NR 70 TC 1 Z9 1 U1 9 U2 34 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0921-2973 EI 1572-9761 J9 LANDSCAPE ECOL JI Landsc. Ecol. PD JAN PY 2016 VL 31 IS 1 BP 195 EP 213 DI 10.1007/s10980-015-0266-5 PG 19 WC Ecology; Geography, Physical; Geosciences, Multidisciplinary SC Environmental Sciences & Ecology; Physical Geography; Geology GA DA2AR UT WOS:000367598200015 ER PT J AU Yuan, JY Cheriyadat, AM AF Yuan, Jiangye Cheriyadat, Anil M. TI Image feature based GPS trace filtering for road network generation and road segmentation SO MACHINE VISION AND APPLICATIONS LA English DT Article DE GPS; Aerial image; Road map; Segmentation ID EXTRACTION AB We propose a new method to infer road networks from GPS trace data and accurately segment road regions in high-resolution aerial images. Unlike previous efforts that rely on GPS traces alone, we exploit image features to infer road networks from noisy trace data. The inferred road network is used to guide road segmentation. We show that the number of image segments spanned by the traces and the trace orientation validated with image features are important attributes for identifying GPS traces on road regions. Based on filtered traces , we construct road networks and integrate them with image features to segment road regions. Our experiments show that the proposed method produces more accurate road networks than the leading method that uses GPS traces alone, and also achieves high accuracy in segmenting road regions even with very noisy GPS data. C1 [Yuan, Jiangye; Cheriyadat, Anil M.] Oak Ridge Natl Lab, Computat Sci & Engn Div, Oak Ridge, TN 37830 USA. RP Yuan, JY (reprint author), Oak Ridge Natl Lab, Computat Sci & Engn Div, Oak Ridge, TN 37830 USA. EM yuanj@ornl.gov FU U.S. Department of Energy [DE-AC05-00OR22725] FX This manuscript has been authored by employees of UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the U.S. Department of Energy. Accordingly, the United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. NR 27 TC 0 Z9 0 U1 4 U2 11 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0932-8092 EI 1432-1769 J9 MACH VISION APPL JI Mach. Vis. Appl. PD JAN PY 2016 VL 27 IS 1 BP 1 EP 12 DI 10.1007/s00138-015-0722-x PG 12 WC Computer Science, Artificial Intelligence; Computer Science, Cybernetics; Engineering, Electrical & Electronic SC Computer Science; Engineering GA DA4XB UT WOS:000367804800001 ER PT J AU Bozovic, I AF Bozovic, Ivan TI HIGH-TEMPERATURE SUPERCONDUCTIVITY A conventional conundrum SO NATURE PHYSICS LA English DT News Item ID LAYER FESE FILMS; SRTIO3 AB High-temperature superconductivity in ultrathin films of iron selenide deposited on strontium titanate has been attributed to various exotic mechanisms. New experiments indicate that it may be conventional, with broader implications. C1 [Bozovic, Ivan] Brookhaven Natl Lab, Upton, NY 11973 USA. [Bozovic, Ivan] Yale Univ, Dept Appl Phys, New Haven, CT 06520 USA. RP Bozovic, I (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. EM bozovic@bnl.gov NR 10 TC 4 Z9 4 U1 10 U2 51 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 JAN PY 2016 VL 12 IS 1 BP 22 EP 24 DI 10.1038/nphys3626 PG 5 WC Physics, Multidisciplinary SC Physics GA DA5IA UT WOS:000367835400010 ER PT J AU Spethmann, N Kohler, J Schreppler, S Buchmann, L Stamper-Kurn, DM AF Spethmann, Nicolas Kohler, Jonathan Schreppler, Sydney Buchmann, Lukas Stamper-Kurn, Dan M. TI Cavity-mediated coupling of mechanical oscillators limited by quantum back-action SO NATURE PHYSICS LA English DT Article ID MICROWAVE FIELDS; OPTOMECHANICS; ATOMS; ENTANGLEMENT; TRANSITION; LIGHT AB A complex quantum system can be constructed by coupling simple elements. For example, trapped-ion(1,2) or superconducting(3) quantum bits may be coupled by Coulomb interactions, mediated by the exchange of virtual photons. Alternatively, quantum objects can be made to emit and exchange real photons, providing either unidirectional coupling in cascaded geometries(4-6), or bidirectional coupling that is particularly strong when both objects are placed within a common electromagnetic resonator(7). However, in such an open system, the capacity of a coupling channel to convey quantum information or generate entanglement may be compromised by photon loss(8). Here, we realize phase-coherent interactions between two addressable, spatially separated, near-groundstate mechanical oscillators within a driven optical cavity. We observe the quantum back-action noise imparted by the optical coupling resulting in correlated mechanical fluctuations of the two oscillators. Our results illustrate challenges and opportunities of coupling quantum objects with light for applications of quantum cavity optomechanics(8-14). C1 [Spethmann, Nicolas; Kohler, Jonathan; Schreppler, Sydney; Buchmann, Lukas; Stamper-Kurn, Dan M.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Spethmann, Nicolas] Tech Univ Kaiserslautern, Fachbereich Phys, D-67663 Kaiserslautern, Germany. [Stamper-Kurn, Dan M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Spethmann, N (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. EM spethmann@berkeley.edu OI Buchmann, Lukas/0000-0002-2527-6789; Kohler, Jonathan/0000-0003-3881-1514 FU Air Force Office of Scientific Research; NSF; Marie Curie International Outgoing Fellowship; US Department of Defense through National Defense Science and Engineering Graduate Fellowship Program; Swiss National Science Foundation FX This work was supported by the Air Force Office of Scientific Research and NSF. N.S. was supported by a Marie Curie International Outgoing Fellowship, J.K. and S.S. by the US Department of Defense through the National Defense Science and Engineering Graduate Fellowship Program, and L.B. by the Swiss National Science Foundation. NR 39 TC 6 Z9 6 U1 4 U2 9 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 JAN PY 2016 VL 12 IS 1 BP 27 EP U53 DI 10.1038/NPHYS3515 PG 8 WC Physics, Multidisciplinary SC Physics GA DA5IA UT WOS:000367835400014 ER PT J AU Kim, YK Sung, NH Denlinger, JD Kim, BJ AF Kim, Y. K. Sung, N. H. Denlinger, J. D. Kim, B. J. TI Observation of a d-wave gap in electron-doped Sr2IrO4 SO NATURE PHYSICS LA English DT Article ID HIGH-TEMPERATURE SUPERCONDUCTORS; PARTICLE; PHASE; STATE AB High-temperature superconductivity in cuprates emerges out of a highly enigmatic 'pseudogap' metal phase. The mechanism of high-temperature superconductivity is probably encrypted in the elusive relationship between the two phases, which spectroscopically is manifested as Fermi arcs-disconnected segments of zero-energy states-collapsing into d-wave point nodes upon entering the superconducting phase. Here, we reproduce this distinct cuprate phenomenology in the 5d transition-metal oxide Sr2IrO4. Using angle-resolved photo-emission, we show that the clean, low-temperature phase of 6-8% electron-doped Sr2IrO4 has gapless excitations only at four isolated points in the Brillouin zone, with a predominant d-wave symmetry of the gap. Our work thus establishes a connection between the low-temperature d-wave instability and the previously reported high-temperature Fermi arcs in electron-doped Sr2IrO4 (ref. 1). Although the physical origin of the d-wave gap remains to be understood, Sr2IrO4 is the first non-cuprate material to spectroscopically reproduce the complete phenomenology of the cuprates, thus offering a new material platform to investigate the relationship between the pseudogap and the d-wave gap. C1 [Kim, Y. K.; Denlinger, J. D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Kim, Y. K.] Inst for Basic Sci Korea, Ctr Correlated Electron Syst, Seoul 151742, South Korea. [Sung, N. H.; Kim, B. J.] Seoul Natl Univ, Dept Phys & Astron, Seoul 151747, South Korea. [Sung, N. H.; Kim, B. J.] Max Planck Inst Solid State Res, D-70569 Stuttgart, Germany. RP Kim, YK (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. EM bjkim@fkf.mpg.de RI Kim, Yeong Kwan/L-8207-2016 FU Office of Science, Office of Basic Energy Sciences, of US Department of Energy [DE-AC02-05CH11231]; [IBS-R009-D1] FX We acknowledge helpful discussions with C. Kim, G. Khaliullin, B. Keimer, M. Le Tacon, G. Jackeli, J. F. Mitchell, M. Norman and J. W. Allen. We thank B. Y. Kim for technical assistance. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under Contract No. DE-AC02-05CH11231. This work was supported by IBS-R009-D1. NR 38 TC 38 Z9 38 U1 19 U2 54 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 JAN PY 2016 VL 12 IS 1 BP 37 EP U65 DI 10.1038/NPHYS3503 PG 6 WC Physics, Multidisciplinary SC Physics GA DA5IA UT WOS:000367835400016 ER PT J AU Kemper, JB Vafek, O Betts, JB Balakirev, FF Hardy, WN Liang, RX Bonn, DA Boebinger, GS AF Kemper, J. B. Vafek, O. Betts, J. B. Balakirev, F. F. Hardy, W. N. Liang, Ruixing Bonn, D. A. Boebinger, G. S. TI Thermodynamic signature of a magnetic-field-driven phase transition within the superconducting state of an underdoped cuprate SO NATURE PHYSICS LA English DT Article ID HIGH-TEMPERATURE SUPERCONDUCTOR; D-WAVE SUPERCONDUCTORS; DENSITY-OF-STATES; YBA2CU3O6+X; HEAT; DOME AB More than a quarter century after the discovery of the high-temperature superconductor (HTS) YBa2Cu3O6+delta (YBCO; ref. 1), studies continue to uncover complexity in its phase diagram. In addition to HTS and the pseudogap(2,3), there is growing evidence for multiple phases with boundaries which are functions of temperature (T), doping (p) and magnetic field(4-8). Here we report the low-temperature electronic specific heat (C-elec) of YBa2Cu3O6.43 and YBa2Cu3O6.47 (p = 0.076 and 0.084) up to a magnetic field (H) of 34.5 T, a poorly understood region of the underdoped H-T-p phase space. We observe two regimes in the low-temperature limit: below a characteristic magnetic field H' approximate to 12-15 T, C-elec/T obeys an expected H-1/2 behaviour(9,10); however, near H' there is a sharp inflection followed by a linear-in-H behaviour. H' rests deep within the superconducting phase and, thus, the linear-in-H behaviour is observed in the zero-resistance regime(11). In the limit of zero temperature, C-elec/T is proportional to the zero-energy electronic density of states. At one of our dopings, the inflection is sharp only at lowest temperatures, and we thus conclude that this inflection is evidence of a magnetic-field-driven quantum phase transition. C1 [Kemper, J. B.; Vafek, O.; Boebinger, G. S.] Florida State Univ, Dept Phys, Tallahassee, FL 32310 USA. [Kemper, J. B.; Vafek, O.; Boebinger, G. S.] Florida State Univ, Natl High Magnet Field Lab, Tallahassee, FL 32310 USA. [Betts, J. B.; Balakirev, F. F.] Los Alamos Natl Lab, Natl High Magnet Field Lab, Los Alamos, NM 87545 USA. [Hardy, W. N.; Liang, Ruixing; Bonn, D. A.] Univ British Columbia, Dept Phys & Astron, Vancouver, BC V6T 1Z4, Canada. [Hardy, W. N.; Liang, Ruixing; Bonn, D. A.] Canadian Inst Adv Res, Toronto, ON M5G 1Z8, Canada. RP Kemper, JB (reprint author), Florida State Univ, Dept Phys, Tallahassee, FL 32310 USA. EM jonathon.kemper@gmail.com FU National Science Foundation [DMR-1157490]; State of Florida; US Department of Energy; Natural Science and Engineering Research Council of Canada; Canadian Institute for Advanced Research FX The authors thank S. Kivelson, R. Baumbach, A. Kapitulnik, M. Norman, B. Ramshaw, A. Shekhter, J. Sonier and S. Riggs for discussions and commentary on the manuscript, as well as A. Migliori for discussions on the experimental techniques. J.B.K. thanks C. Moir for assistance during experiments. A portion of this work was performed at the National High Magnetic Field Laboratory, which is supported by National Science Foundation Cooperative Agreement No. DMR-1157490, the State of Florida, and the US Department of Energy. Work at the University of British Columbia was supported by the Natural Science and Engineering Research Council of Canada and the Canadian Institute for Advanced Research. NR 30 TC 4 Z9 4 U1 8 U2 20 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 JAN PY 2016 VL 12 IS 1 BP 47 EP 51 DI 10.1038/NPHYS3502 PG 5 WC Physics, Multidisciplinary SC Physics GA DA5IA UT WOS:000367835400018 ER PT J AU Jau, YY Hankin, AM Keating, T Deutsch, IH Biedermann, GW AF Jau, Y. -Y. Hankin, A. M. Keating, T. Deutsch, I. H. Biedermann, G. W. TI Entangling atomic spins with a Rydberg-dressed spin-flip blockade SO NATURE PHYSICS LA English DT Article ID QUANTUM; ENTANGLEMENT; CIRCUITS; GATES AB Controlling the quantum entanglement between parts of a many-body system is key to unlocking the power of quantum technologies such as quantum computation, high-precision sensing, and the simulation of many-body physics. The spin degrees of freedom of ultracold neutral atoms in their ground electronic state provide a natural platform for such applications thanks to their long coherence times and the ability to control them with magneto-optical fields. However, the creation of strong coherent coupling between spins has been challenging. Here we demonstrate a strong and tunable Rydberg-dressed interaction between spins of individually trapped caesium atoms with energy shifts of order 1 MHz in units of Planck's constant. This interaction leads to a ground-state spin-flip blockade, whereby simultaneous hyperfine spin flips of two atoms are inhibited owing to their mutual interaction. We employ this spin-flip blockade to rapidly produce single-step Bell-state entanglement between two atoms with a fidelity >= 81(2)%. C1 [Jau, Y. -Y.; Hankin, A. M.; Keating, T.; Deutsch, I. H.; Biedermann, G. W.] Sandia Natl Labs, Albuquerque, NM 87123 USA. [Jau, Y. -Y.; Hankin, A. M.; Keating, T.; Deutsch, I. H.; Biedermann, G. W.] Univ New Mexico, Ctr Quantum Informat & Control CQuIC, Albuquerque, NM 87131 USA. RP Jau, YY (reprint author), Sandia Natl Labs, Albuquerque, NM 87123 USA. EM gbieder@sandia.gov RI Deutsch, Ivan/D-1882-2009 OI Deutsch, Ivan/0000-0002-1733-5750 FU Laboratory Directed Research and Development programme at Sandia National Laboratories; National Science Foundation's Center for Quantum Information and Control [NSF-1212445] FX We would like to thank L. P. Parazzoli and C. W. Chou for their early work on the experimental system. We also thank J. Lee for comments on the manuscript. This work was supported by the Laboratory Directed Research and Development programme at Sandia National Laboratories and through the National Science Foundation's Center for Quantum Information and Control NSF-1212445. NR 34 TC 28 Z9 28 U1 9 U2 18 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 JAN PY 2016 VL 12 IS 1 BP 71 EP 74 DI 10.1038/NPHYS3487 PG 4 WC Physics, Multidisciplinary SC Physics GA DA5IA UT WOS:000367835400022 ER PT J AU Ugeda, MM Bradley, AJ Zhang, Y Onishi, S Chen, Y Ruan, W Ojeda-Aristizabal, C Ryu, H Edmonds, MT Tsai, HZ Riss, A Mo, SK Lee, DH Zettl, A Hussain, Z Shen, ZX Crommie, MF AF Ugeda, Miguel M. Bradley, Aaron J. Zhang, Yi Onishi, Seita Chen, Yi Ruan, Wei Ojeda-Aristizabal, Claudia Ryu, Hyejin Edmonds, Mark T. Tsai, Hsin-Zon Riss, Alexander Mo, Sung-Kwan Lee, Dunghai Zettl, Alex Hussain, Zahid Shen, Zhi-Xun Crommie, Michael F. TI Characterization of collective ground states in single-layer NbSe2 SO NATURE PHYSICS LA English DT Article ID SCANNING-TUNNELING-MICROSCOPY; CHARGE-DENSITY WAVES; SUPERCONDUCTIVITY; TRANSITION; MECHANISM; CRYSTALS; 2H-NBSE2; ORDER AB Layered transition metal dichalcogenides are ideal systems for exploring the effects of dimensionality on correlated electronic phases such as charge density wave (CDW) order and superconductivity. In bulk NbSe2 a CDW sets in at T-CDW = 33 K and superconductivity sets in at T-c = 7.2 K. Below T-c these electronic states coexist but their microscopic formation mechanisms remain controversial. Here we present an electronic characterization study of a single two-dimensional (2D) layer of NbSe2 by means of low-temperature scanning tunnelling microscopy/spectroscopy (STM/STS), angle-resolved photoemission spectroscopy (ARPES), and electrical transport measurements. We demonstrate that 3 x 3 CDW order in NbSe2 remains intact in two dimensions. Superconductivity also still remains in the 2D limit, but its onset temperature is depressed to 1.9 K. Our STS measurements at 5 K reveal a CDW gap of Delta = 4 meV at the Fermi energy, which is accessible by means of STS owing to the removal of bands crossing the Fermi level for a single layer. Our observations are consistent with the simplified (compared to bulk) electronic structure of single-layer NbSe2, thus providing insight into CDW formation and superconductivity in this model strongly correlated system. C1 [Ugeda, Miguel M.; Bradley, Aaron J.; Onishi, Seita; Chen, Yi; Ruan, Wei; Ojeda-Aristizabal, Claudia; Edmonds, Mark T.; Tsai, Hsin-Zon; Riss, Alexander; Lee, Dunghai; Zettl, Alex; Crommie, Michael F.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Ugeda, Miguel M.] CIC nanoGUNE, Donostia San Sebastian 20018, Spain. [Ugeda, Miguel M.] Basque Fdn Sci, Ikerbasque, Bilbao 48011, Spain. [Zhang, Yi; Ryu, Hyejin; Mo, Sung-Kwan; Hussain, Zahid] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Zhang, Yi; Shen, Zhi-Xun] Stanford Inst Mat & Energy Sci, SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Zhang, Yi] Nanjing Univ, Sch Phys, Collaborat Innovat Ctr Adv Microstruct, Natl Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China. [Ruan, Wei] Tsinghua Univ, Dept Phys, State Key Lab Low Dimens Quantum Phys, Beijing 100084, Peoples R China. [Ojeda-Aristizabal, Claudia; Zettl, Alex; Crommie, Michael F.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Ojeda-Aristizabal, Claudia] Calif State Univ Long Beach, Dept Phys & Astron, Long Beach, CA 90840 USA. [Edmonds, Mark T.] Monash Univ, Sch Phys & Astron, Clayton, Vic, Australia. [Riss, Alexander] Vienna Univ Technol, Inst Appl Phys, A-1040 Vienna, Austria. [Zettl, Alex; Crommie, Michael F.] Univ Calif Berkeley, Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. [Zettl, Alex; Crommie, Michael F.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Shen, Zhi-Xun] Stanford Univ, Geballe Lab Adv Mat, Dept Phys, Stanford, CA 94305 USA. [Shen, Zhi-Xun] Stanford Univ, Geballe Lab Adv Mat, Dept Appl Phys, Stanford, CA 94305 USA. RP Ugeda, MM (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. EM mmugeda@berkeley.edu; crommie@berkeley.edu RI Mo, Sung-Kwan/F-3489-2013; Zhang, Yi/J-9025-2013; Tsai, Hsin-Zon/J-1682-2016; Moreno Ugeda, Miguel/N-3006-2016; Zettl, Alex/O-4925-2016; nanoGUNE, CIC/A-2623-2015; OI Mo, Sung-Kwan/0000-0003-0711-8514; Zhang, Yi/0000-0003-1204-8717; Tsai, Hsin-Zon/0000-0003-2097-0170; Zettl, Alex/0000-0001-6330-136X; Riss, Alexander/0000-0002-3212-7925 FU Office of Energy Research, Materials Sciences and Engineering Division, of the US Department of Energy (DOE) [DE-AC02-05CH11231]; National Science Foundation [DMR-1206512]; DOE BES [DE-AC02-05CH11231]; Max Planck Korea/POSTECH Research Initiative of NRF, Korea.; ARC Laureate Fellowship [FL120100038]; Austrian Science Fund (FWF) [J3026-N16] FX Research supported in part by the Director, Office of Energy Research, Materials Sciences and Engineering Division, of the US Department of Energy (DOE), under grant DE-AC02-05CH11231 supporting the sp2-bonded Materials Program (STM imaging and transport), and by the National Science Foundation under award # DMR-1206512 (STS spectroscopic analysis). Work at the ALS is supported by DOE BES under Contract No. DE-AC02-05CH11231. H.R. acknowledges support from Max Planck Korea/POSTECH Research Initiative of NRF, Korea. M.T.E. is supported by the ARC Laureate Fellowship project (FL120100038). A.R. acknowledges fellowship support by the Austrian Science Fund (FWF): J3026-N16. NR 35 TC 27 Z9 27 U1 45 U2 136 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 JAN PY 2016 VL 12 IS 1 BP 92 EP U126 DI 10.1038/NPHYS3527 PG 7 WC Physics, Multidisciplinary SC Physics GA DA5IA UT WOS:000367835400026 ER PT J AU Noble, PJ Ball, GI Zimmerman, SH Maloney, J Smith, SB Kent, G Adams, KD Karlin, RE Driscoll, N AF Noble, Paula J. Ball, G. Ian Zimmerman, Susan H. Maloney, Jillian Smith, Shane B. Kent, Graham Adams, Kenneth D. Karlin, Robert E. Driscoll, Neal TI Holocene paleoclimate history of Fallen Leaf Lake, CA., from geochemistry and sedimentology of well-dated sediment cores SO QUATERNARY SCIENCE REVIEWS LA English DT Article DE Holocene; Lake cores; Geochemistry; Paleoclimate; Lake Tahoe basin; Great Basin; Neopluvial ID DOLLAR POINT FAULT; SIERRA-NEVADA; TAHOE BASIN; PYRAMID LAKE; QUATERNARY HISTORY; CALIFORNIA-NEVADA; EXTENDED DROUGHT; LATE PLEISTOCENE; WALKER LAKE; GREAT-BASIN AB Millennial-scale shifts in aridity patterns have been documented during the Holocene in the western United States, yet the precise timing, severity, and regional extent of these shifts prompts further study. We present lake sediment core data from Fallen Leaf Lake, a subalpine system at the southern end of the Lake Tahoe basin for which 80% of the contemporary inflow is derived from snowpack delivered by Pacific frontal storm systems. A high quality age model has been constructed using C-14 ages on plant macrofossils, Pb-210, and the Tsoyowata tephra datum (7.74-7.95 cal kyr BP). One core captures the transition from the Late Tioga-younger Dryas glaciolacustrine package to laminated opaline clay at 11.48 cal kyr BR Early Holocene sedimentation rates are relatively high (similar to 1.9 mm/year) and cooler winter temperatures are inferred by the presence of pebbles interpreted to be transported out into the lake via shore ice. There is a geochemically distinct interval from similar to 4.71 to 3.65 cal kyr BP that is interpreted as a late Holocene neopluvial, characterized by depleted delta C-13 and lower C:N that point to reduced runoff of terrigenous organic matter, increased winter precipitation, and increased algal productivity. The largest Holocene signal in the cores occurs at the end of the neopluvial, at 3.65 cal kyr BP, and marks a shift into a climate state with variable precipitation, yet is overall more arid than the neopluvial. This new climate state persists for similar to 3 ka, until the Little Ice Age. Low sedimentation rates (0.5 mm/year), the homogeneous opaline sediment, and steadily increasing contributions of terrestrial vs. algal organic matter in these cores suggest that the lowstand state of Fallen Leaf Lake may have been the norm from 3.65 to 0.55 cal kyr BP, punctuated by short term high precipitation years or multi-year intervals capable of rapid short duration lake level rise. Fallen Leaf Lake is strongly influenced by changes in winter precipitation and temperature, manifested largely by the geochemical proxies, and highlights unique advantages of subalpine lakes in regional paleoclimate reconstructions. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Noble, Paula J.; Smith, Shane B.; Karlin, Robert E.] Univ Nevada, Dept Geol Sci & Engn, Reno, NV 89557 USA. [Ball, G. Ian] Chevron Energy Technol Co, Houston, TX 77002 USA. [Zimmerman, Susan H.] Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, Livermore, CA 94550 USA. [Maloney, Jillian] San Diego State Univ, Dept Geol Sci, San Diego, CA 92182 USA. [Kent, Graham] Univ Nevada, Nevada Seismol Lab, Reno, NV 89557 USA. [Adams, Kenneth D.] Desert Res Inst, Div Earth & Ecosyst Sci, Reno, NV 89512 USA. [Kent, Graham; Driscoll, Neal] Univ Calif San Diego, Scripps Inst Oceanog, Geosci Res Div, La Jolla, CA 92093 USA. RP Noble, PJ (reprint author), Univ Nevada, Dept Geol Sci & Engn, Reno, NV 89557 USA. EM noblepj@unr.edu FU National Science Foundation [EAR-127499, OCE-0649410]; U.S. Geological Survey National Earthquake Hazards Reduction Program [10HQPA1000, 06HQGR0064, 02HQGR0072]; Lawrence Livermore National Laboratory, Directed Research and Development [09-ERI-003]; Department of Defense (DoD) National Defense Science and Engineering Graduate (NDSEG) [32 CFR 168a]; Edna Bailey Sussman Foundation FX We thank Anders Noren and Kristina Brady (LRC, Univ. MN) who deployed the Kullenberg coring system at FLL, directed our coring operations, and provided lab training and support at the LRC. Thanks also to LRC staff members A. Myrbo, R. O'Grady, and J. Heck who provided helpful advice during core processing. Thanks to M. Rosen for logistical support and advice during our planning stages, to L. Stratton for coordinating coring operations and help with initial core processing, to J. Kleppe for additional logistical advice and lake access. This project was funded by National Science Foundation grants EAR-127499 and OCE-0649410, U.S. Geological Survey National Earthquake Hazards Reduction Program grants 10HQPA1000, 06HQGR0064, and 02HQGR0072, Lawrence Livermore National Laboratory, Directed Research and Development grant 09-ERI-003, Department of Defense (DoD) National Defense Science and Engineering Graduate (NDSEG) Fellowship 32 CFR 168a, and the Edna Bailey Sussman Foundation. NR 65 TC 0 Z9 0 U1 5 U2 16 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0277-3791 J9 QUATERNARY SCI REV JI Quat. Sci. Rev. PD JAN 1 PY 2016 VL 131 BP 193 EP 210 DI 10.1016/j.quascirev.2015.10.037 PN A PG 18 WC Geography, Physical; Geosciences, Multidisciplinary SC Physical Geography; Geology GA DA0MC UT WOS:000367490200013 ER PT J AU Wang, WC Tao, L AF Wang, Wei-Cheng Tao, Ling TI Bio-jet fuel conversion technologies SO RENEWABLE & SUSTAINABLE ENERGY REVIEWS LA English DT Review DE Bio-jet fuel; Alcohol-to-jet; Hydro-processed renewable jet; Fischer-Tropsch; Catalytic upgrading sugars to hydrocarbons; Direct sugar to hydrocarbon ID LIFE-CYCLE ASSESSMENT; FISCHER-TROPSCH PROCESS; DILUTE SULFURIC-ACID; WASTE COOKING OIL; TECHNOECONOMIC ANALYSIS; BIODIESEL PRODUCTION; FAST PYROLYSIS; THERMOCHEMICAL CONVERSION; CLOSTRIDIUM-BEIJERINCKII; ETHANOL-PRODUCTION AB Biomass-derived jet (bio-jet) fuel has become a key element in the aviation industry's strategy to reduce operating costs and environmental impacts. Researchers from the oil-refining industry, the aviation industry, government, biofuel companies, agricultural organizations, and academia are working toward developing a commercially viable and sustainable process that produces a long-lasting renewable jet fuel with low production costs and low greenhouse emissions. This jet fuel, additionally, must meet ASTM International specifications and potentially be a 100% drop-in replacement for current petroleum jet fuel. In this study, the current technologies for producing renewable jet fuels, categorized by alcohols-to-jet, oil-to-jet, syngas-to-jet, and sugar-to-jet pathways are reviewed. The main challenges for each technology pathway, including conceptual process design, process economics and life-cycle assessment of greenhouse gas emissions are discussed. Although the feedstock price and availability and energy intensity of the process are significant barriers, biomass-derived jet fuel has the potential to replace a significant portion of conventional jet fuel required to meet commercial and military demand. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Wang, Wei-Cheng] Natl Cheng Kung Univ, Dept Aeronaut & Astronaut, Tainan 70101, Taiwan. [Wang, Wei-Cheng] Natl Cheng Kung Univ, Res Ctr Energy Technol & Strategy, Tainan 70101, Taiwan. [Tao, Ling] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Wang, WC (reprint author), Natl Cheng Kung Univ, Dept Aeronaut & Astronaut, 1 Univ Rd, Tainan 70101, Taiwan. EM wilsonwang@mail.ncku.edu.tw FU Ministry of Science and Technology, Taiwan [104-2628-E-006-007-MY3]; U.S. Department of Energy, Bioenergy Technologies Office [DE-AC36-08GO28308]; National Renewable Energy Laboratory FX The work was sponsored by the Ministry of Science and Technology, Taiwan, through grant 104-2628-E-006-007-MY3 and also supported by the U.S. Department of Energy, Bioenergy Technologies Office, under Contract no. DE-AC36-08GO28308 with the National Renewable Energy Laboratory. NR 242 TC 9 Z9 10 U1 37 U2 79 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1364-0321 J9 RENEW SUST ENERG REV JI Renew. Sust. Energ. Rev. PD JAN PY 2016 VL 53 BP 801 EP 822 DI 10.1016/j.rser.2015.09.016 PG 22 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Science & Technology - Other Topics; Energy & Fuels GA DA4GL UT WOS:000367758100056 ER PT J AU Youinou, GJ AF Youinou, Gilles J. TI Powering sustainable low-carbon economies: Some facts and figures SO RENEWABLE & SUSTAINABLE ENERGY REVIEWS LA English DT Review DE Renewable energy; Nuclear energy; Natural resources; CO2 emissions; Costs AB The latest report from the Intergovernmental Panel on Climate Change urges that global CO2 emissions from the power sector should be reduced by 90 percent or more below 2010 levels between 2040 and 2070. Such a reduction will most likely require greatly increasing the share of wind, solar, energy storage and nuclear energy in the energy mix in the next 40-50 years. This paper emphasizes the importance of developing large energy storage systems without which, wind and solar can only have a limited impact on CO2 emissions as it will depend mainly on the energy mix used during wind and solar down time. The large areas that are required would be challenging, but not unrealistic, as long as a solution for energy storage exists. Carbon capture and storage has considerable potential to reduce CO2 emissions from coal and gas power plants, but also from heavy industries such as cement and steel manufacturing. To give an idea of the scale of the required infrastructure, in the United States, coal and gas power plants emit approximately 2.4 billion tonnes of CO2 per year; whereas the US annual petroleum consumption is about 0.9 billion tonnes (6.9 billion barrels). This paper also emphasizes that uranium and thorium used in breeder reactors represent an almost infinite source of low-carbon energy. The issues associated with the management of nuclear wastes are real, but they are not the uniquely difficult issues perceived by the media, much of the public and by many politicians. Finally, the investment necessary to implement a wind and solar powered economy would very likely be higher than that necessary to implement a nuclear powered economy because of the much larger number of GWe required. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Youinou, Gilles J.] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Youinou, GJ (reprint author), Idaho Natl Lab, Idaho Falls, ID 83415 USA. EM gilles.youinou@inl.gov NR 63 TC 4 Z9 4 U1 18 U2 67 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1364-0321 J9 RENEW SUST ENERG REV JI Renew. Sust. Energ. Rev. PD JAN PY 2016 VL 53 BP 1626 EP 1633 DI 10.1016/j.rser.2015.08.067 PG 8 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Science & Technology - Other Topics; Energy & Fuels GA DA4GL UT WOS:000367758100116 ER PT J AU Prill, D Juhas, P Billinge, SJL Schmidt, MU AF Prill, Dragica Juhas, Pavol Billinge, Simon J. L. Schmidt, Martin U. TI Towards solution and refinement of organic crystal structures by fitting to the atomic pair distribution function SO ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES LA English DT Article DE pair distribution function; organic crystal structures; structure refinement; structure solution ID RAY-POWDER DIFFRACTION; X-RAY; INTERATOMIC DISTANCES; ELECTRON-DIFFRACTION; MOLECULAR STRUCTURE; NANOSTRUCTURE; NANOPARTICLES; COMPONENTS; SOFTWARE; PROGRAM AB A method towards the solution and refinement of organic crystal structures by fitting to the atomic pair distribution function (PDF) is developed. Approximate lattice parameters and molecular geometry must be given as input. The molecule is generally treated as a rigid body. The positions and orientations of the molecules inside the unit cell are optimized starting from random values. The PDF is obtained from carefully measured X-ray powder diffraction data. The method resembles 'real-space' methods for structure solution from powder data, but works with PDF data instead of the diffraction pattern itself. As such it may be used in situations where the organic compounds are not long-range-ordered, are poorly crystalline, or nanocrystalline. The procedure was applied to solve and refine the crystal structures of quinacridone (beta phase), naphthalene and allopurinol. In the case of allopurinol it was even possible to successfully solve and refine the structure in P1 with four independent molecules. As an example of a flexible molecule, the crystal structure of paracetamol was refined using restraints for bond lengths, bond angles and selected torsion angles. In all cases, the resulting structures are in excellent agreement with structures from single-crystal data. C1 [Prill, Dragica; Schmidt, Martin U.] Goethe Univ Frankfurt, Inst Inorgan & Analyt Chem, D-60438 Frankfurt, Germany. [Juhas, Pavol; Billinge, Simon J. L.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Billinge, Simon J. L.] Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA. RP Billinge, SJL (reprint author), Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. EM sb2896@columbia.edu; m.schmidt@chemie.uni-frankfurt.de RI Fachbereich14, Dekanat/C-8553-2015; OI Juhas, Pavol/0000-0001-8751-4458 FU Laboratory Directed Research and Development (LDRD) (Complex Modelling) at Brookhaven National Laboratory (BNL) [12-007]; US Department of Energy [SC0012704]; US Department of Energy, Division of Materials Sciences and Division of Chemical Sciences [DE-SC00112704] FX The authors acknowledge the participation of Jan von Cosel and Benedikt Kloss (both Goethe University) on this project. Data collection, development of the DiffPy-CMI modelling software and PDF simulations were supported by Laboratory Directed Research and Development (LDRD) Program 12-007 (Complex Modelling) at Brookhaven National Laboratory (BNL), which is supported by US Department of Energy through contract SC0012704. X-ray experiments were carried out at the National Synchrotron Light Source (NSLS) beamline X17A, at BNL. BNL is supported by the US Department of Energy, Division of Materials Sciences and Division of Chemical Sciences, DE-SC00112704. NR 45 TC 2 Z9 2 U1 8 U2 27 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 2053-2733 J9 ACTA CRYSTALLOGR A JI Acta Crystallogr. Sect. A PD JAN PY 2016 VL 72 BP 62 EP 72 DI 10.1107/S2053273315022457 PN 1 PG 11 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA CZ8UE UT WOS:000367373800006 PM 26697868 ER PT J AU Angyal, A Ilyas, Z Hadadi, E Johnston, J Ariaans, M Kraus, R Wilson, H Bauer, R Rader, D Francis, S Kiss-Toth, E AF Angyal, Adrienn Ilyas, Zabran Hadadi, Eva Johnston, Jessica Ariaans, Mark Kraus, Ronald Wilson, Heather Bauer, Robert Rader, Daniel Francis, Sheila Kiss-Toth, Endre TI DOES MYELOID EXPRESSION OF TRIB1 REGULATE PLASMA LIPID LEVELS SO ATHEROSCLEROSIS LA English DT Meeting Abstract C1 [Angyal, Adrienn; Ilyas, Zabran; Hadadi, Eva; Johnston, Jessica; Ariaans, Mark; Wilson, Heather; Francis, Sheila; Kiss-Toth, Endre] Univ Sheffield, Dept Cardiovasc Sci, Sheffield, S Yorkshire, England. [Kraus, Ronald] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. [Bauer, Robert; Rader, Daniel] Univ Penn, Cardiovasc Inst, Philadelphia, PA 19104 USA. [Bauer, Robert; Rader, Daniel] Univ Penn, Inst Translat Med & Therapeut, Philadelphia, PA 19104 USA. RI Kiss-Toth, Endre/A-8596-2014 OI Kiss-Toth, Endre/0000-0003-4406-4017 NR 0 TC 0 Z9 0 U1 0 U2 1 PU ELSEVIER IRELAND LTD PI CLARE PA ELSEVIER HOUSE, BROOKVALE PLAZA, EAST PARK SHANNON, CO, CLARE, 00000, IRELAND SN 0021-9150 EI 1879-1484 J9 ATHEROSCLEROSIS JI Atherosclerosis PD JAN PY 2016 VL 244 BP E6 EP E7 PG 2 WC Cardiac & Cardiovascular Systems; Peripheral Vascular Disease SC Cardiovascular System & Cardiology GA CZ8UR UT WOS:000367375100021 ER PT J AU Kim, S No, K Hong, S AF Kim, Suran No, Kwangsoo Hong, Seungbum TI Visualization of ion transport in Nafion using electrochemical strain microscopy SO CHEMICAL COMMUNICATIONS LA English DT Article ID ATOMIC-FORCE MICROSCOPY; FUEL-CELLS; PROTON CONDUCTIVITY; NANOSCALE; MEMBRANES; ELECTROLYTES; ELECTRODES; ACTUATORS; DYNAMICS; TIME AB The electromechanical response of a Nafion membrane immersed in water was probed using electrochemical strain microscopy (ESM) to redistribute protons and measure the resulting local strain that is caused by the movement of protons. We also measured the relaxation of protons from the surface resulting from proton diffusion. Using this technique, we can visualize and analyze the local strain change resulting from the redistribution and relaxation of hydrated protons. C1 [Kim, Suran; Hong, Seungbum] Argonne Natl Lab, Div Mat Sci, Lemont, IL 60439 USA. [Kim, Suran; No, Kwangsoo; Hong, Seungbum] Korea Adv Inst Sci & Technol, Dept Mat Sci & Engn, Daejeon 305701, South Korea. RP No, K (reprint author), Korea Adv Inst Sci & Technol, Dept Mat Sci & Engn, Daejeon 305701, South Korea. EM ksno@kaist.ac.kr; hong@anl.gov RI Hong, Seungbum/B-7708-2009; No, Kwangsoo/C-1983-2011 OI Hong, Seungbum/0000-0002-2667-1983; FU U.S. Department of Energy, Office of Science, Materials Sciences and Engineering Division; National Research Foundation of Korea (NRF) - Korean government [2015R1D1A1A01056983]; Brain Korea 21 Plus; KAIST FX The work was supported by the U.S. Department of Energy, Office of Science, Materials Sciences and Engineering Division. The work at KAIST (S. K. and K. N., sample preparation and manuscript writing) was supported by the National Research Foundation of Korea (NRF) funded by the Korean government (No. 2015R1D1A1A01056983). S. K. acknowledges support from Brain Korea 21 Plus and KAIST for the guest graduate student program at Argonne National Laboratory. NR 32 TC 3 Z9 3 U1 4 U2 15 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2016 VL 52 IS 4 BP 831 EP 834 DI 10.1039/c5cc07412f PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA CZ8BA UT WOS:000367323700045 PM 26579550 ER PT J AU Gao, Y Shan, RQ Lyra, S Li, C Wang, H Chen, JH Lu, TF AF Gao, Yang Shan, Ruiqin Lyra, Sgouria Li, Cong Wang, Hai Chen, Jacqueline H. Lu, Tianfeng TI On lumped-reduced reaction model for combustion of liquid fuels SO COMBUSTION AND FLAME LA English DT Article DE Model reduction; Lumped fuel cracking reactions; Bifurcation analysis; Direct numerical simulation; n-Dodecane; n-Butane ID PERFECTLY STIRRED REACTORS; N-DODECANE OXIDATION; REACTION-MECHANISMS; IGNITION; FLAME; BIFURCATION; EXTINCTION; REDUCTION AB A systematic approach to developing compact reduced reaction models is proposed for liquid hydrocarbon fuels using n-dodecane and n-butane as the model fuels. The approach has three elements. Fast fuel cracking reactions are treated by the quasi-steady state approximation (QSSA) and lumped into semi-global reactions to yield key cracking products that are C-1-C-4 in size. Directed relation graph (DRG) and sensitivity analysis reduce the foundational fuel chemistry model to a skeletal model describing the oxidation of the C1-C4 compounds. Timescale-based reduction using, e.g., QSSA, is then employed to produce the final reduced model. For n-dodecane, a 24-species reduced model is derived from JetSurF and tested against the detailed model for auto-ignition, perfectly stirred reactors (PSR), premixed flame propagation, and extinction of premixed and non-premixed counterflow flames. It is shown that the QSSA of fuel cracking reactions is valid and robust under high-temperature conditions from laminar flames, where mixing is controlled by molecular diffusion, to perfectly stirred reactors, which correspond to the limit of fast turbulent mixing. Bifurcation analysis identifies the controlling processes of ignition and extinction and shows that these phenomena are insensitive to the details of fuel cracking. To verify the applicability of the above finding to turbulent flames, 2-D direct numerical simulation (DNS) of a lean turbulent premixed flame of n-butane/air with Karlovitz number of 250 was carried out using a reduced model developed from USC-Mech II. The results show that QSSA for fuel cracking remains valid even under intense turbulence conditions. Statistical analysis of the DNS data shows that fuel cracking is complete before the flame zone, and for the conditions tested, turbulent transport does not bring any significant fuel molecules into the flame zones, thus further substantiating the validity of the approach proposed. (C) 2015 The Combustion Institute. Published by Elsevier Inc. All rights reserved. C1 [Gao, Yang; Shan, Ruiqin; Li, Cong; Lu, Tianfeng] Univ Connecticut, Dept Mech Engn, Storrs, CT 06269 USA. [Lyra, Sgouria; Chen, Jacqueline H.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94550 USA. [Wang, Hai] Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA. RP Lu, TF (reprint author), Univ Connecticut, Dept Mech Engn, Storrs, CT 06269 USA. EM tlu@engr.uconn.edu RI Lu, Tianfeng/D-7455-2014 OI Lu, Tianfeng/0000-0001-7536-1976 FU Air Force Office of Scientific Research [FA9550-13-1-0057, FA9550-11-1-0217, FA9550-15-1-0496, FA9550-12-1-0472]; Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences of the US Department of Energy; United States Department of Energy [DE-AC04-94AL85000] FX This work was supported by the Air Force Office of Scientific Research under Grants FA9550-13-1-0057, FA9550-11-1-0217, FA9550-15-1-0496 and FA9550-12-1-0472, and by the Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences of the US Department of Energy. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under Contract DE-AC04-94AL85000. NR 34 TC 2 Z9 2 U1 6 U2 12 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 JAN PY 2016 VL 163 BP 437 EP 446 DI 10.1016/j.combustflame.2015.10.018 PG 10 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA CZ7KP UT WOS:000367278600035 ER PT J AU Gedenk, E AF Gedenk, Eric TI Researchers Mine Information from Next-Generation Subsurface Flow Simulations SO COMPUTING IN SCIENCE & ENGINEERING LA English DT Article C1 [Gedenk, Eric] Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA. RP Gedenk, E (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA. EM gedenked@ornl.gov FU DOE Office of Science User Facility [DE-AC05-00OR22725, DE-AC02-06CH11357]; US Department of Energy [DE-AC05-00OR22725]; DOE Public Access Plan FX The Oak Ridge Leadership Computing Facility is a DOE Office of Science User Facility supported under contract DE-AC05-00OR22725. The Argonne Leadership Computing Facility is a DOE Office of Science User Facility supported under contract DE-AC02-06CH11357. This manuscript has been authored by UT-Battelle, LLC under contract DE-AC05-00OR22725 with the US Department of Energy. The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. The DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). NR 0 TC 0 Z9 0 U1 0 U2 0 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1521-9615 EI 1558-366X J9 COMPUT SCI ENG JI Comput. Sci. Eng. PD JAN-FEB PY 2016 VL 18 IS 1 BP 88 EP 91 DI 10.1109/MCSE.2016.15 PG 4 WC Computer Science, Interdisciplinary Applications SC Computer Science GA CZ7DS UT WOS:000367260700010 ER PT J AU Dasgupta, A Poco, J Bertini, E Silva, CT AF Dasgupta, Aritra Poco, Jorge Bertini, Enrico Silva, Claudio T. TI Reducing the Analytical Bottleneck for Domain Scientists: Lessons from a Climate Data Visualization Case Study SO COMPUTING IN SCIENCE & ENGINEERING LA English DT Article ID INFORMATION VISUALIZATION; UNCERTAINTY; USERS C1 [Dasgupta, Aritra] Pacific NW Natl Lab, Richland, WA 99352 USA. [Poco, Jorge] Univ Washington, Seattle, WA 98195 USA. [Bertini, Enrico; Silva, Claudio T.] NYU, Sch Engn, New York, NY 10003 USA. RP Dasgupta, A (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM aritra.dasgupta@pnnl.gov; jpocom@uw.edu; enrico.bertini@nyu.edu; csilva@nyu.edu OI Poco, Jorge/0000-0001-9096-6287 NR 21 TC 0 Z9 0 U1 2 U2 5 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1521-9615 EI 1558-366X J9 COMPUT SCI ENG JI Comput. Sci. Eng. PD JAN-FEB PY 2016 VL 18 IS 1 BP 92 EP 100 PG 9 WC Computer Science, Interdisciplinary Applications SC Computer Science GA CZ7DS UT WOS:000367260700011 ER PT J AU Foust, RD Bauer, AM Costanza-Robinson, M Blinn, DW Prince, RC Pickering, IJ George, GN AF Foust, Richard D., Jr. Bauer, Anne-Marie Costanza-Robinson, Molly Blinn, Dean W. Prince, Roger C. Pickering, Ingrid J. George, Graham N. TI Arsenic transfer and biotransformation in a fully characterized freshwater food web SO COORDINATION CHEMISTRY REVIEWS LA English DT Review DE Arsenic; Biotransformation; Diminution; Food web; Montezuma Well ID RAY-ABSORPTION SPECTROSCOPY; SECONDARY PRODUCTION; POPULATION-DYNAMICS; SPECIATION; CHAIN; RICE; BIOACCUMULATION; HETEROPTERA; GROUNDWATER; METABOLISM AB X-ray absorption near edge spectroscopy (XANES) was combined with ICP-MS to understand arsenic transfer and transformation within the freshwater Montezuma Well (central Arizona, USA) food web. Montezuma Well water contains 110 mu gL(-1) arsenic (100% H3AsO4), which was shown previously to originate from ore deposits approximately 30 km to the west, and transported underground to enter Montezuma Well through vents in the bottom of this collapsed travertine spring. The Montezuma Well food web contains three trophic levels with only five organisms in the top two levels, making it possible to account for the arsenic in >90% of the biomass of the food web. Arsenic diminution generally occurs between trophic levels, with 702 mg kg(-1) As in the primary producers, 3.4 mg kg(-1) As in the second trophic level, and <1.3 mg kg(-1) As for the top-tier of the littoral zone food web. A notable exception to the biodiminution trend is the very high total arsenic content (2810 mg kg(-1)) of Motobdella montezuma, an endemic leech and top predator. The biotransformed (sulfur-coordinated) arsenic in M. montezuma appears to be present almost entirely on the surface of the organism, possibly suggesting a detoxification mechanism. XANES sample spectra were fit by a linear combination of model arsenic compound spectra and indicated that arsenic enters the food web from the Well water entirely as inorganic As(V) and is transformed within the food web into more reduced and organic arsenic species, including sulfur-coordinated and methylated compounds. (C) 2015 Elsevier B.V. All rights reserved. C1 [Foust, Richard D., Jr.; Bauer, Anne-Marie; Costanza-Robinson, Molly] No Arizona Univ, Dept Chem & Biochem, Flagstaff, AZ 86011 USA. [Blinn, Dean W.] No Arizona Univ, Dept Biol Sci, Flagstaff, AZ 86011 USA. [Prince, Roger C.] ExxonMobil Res & Engn Co, Annandale, NJ 08801 USA. [Pickering, Ingrid J.; George, Graham N.] Stanford Synchrotron Radiat Lab, Menlo Pk, CA USA. RP Foust, RD (reprint author), James Madison Univ, Dept Chem & Biochem, Harrisonburg, VA 22807 USA. EM foustrd@jmu.edu RI Pickering, Ingrid/A-4547-2013; OI Pickering, Ingrid/0000-0002-0936-2994 FU U.S. Department of Energy [DE-FC04-90AL66158, DE-FC02-02-EW15254]; National Science Foundation [DBI-0244221, CHE-0116804]; Department of Energy, Offices of Basic Energy Sciences and Biological and Environmental Research [DE-AC03-76SF00515]; National Institutes of Health, National Center for Research Resources, Biomedical Technology Program; National Institute of General Medical Sciences FX We acknowledge the financial assistance of the U.S. Department of Energy through two cooperative agreements, DE-FC04-90AL66158 and DE-FC02-02-EW15254, administered by the HBCU-MI Environmental Technology Consortium. We also acknowledge the financial assistance of the National Science Foundation for grants DBI-0244221 and CHE-0116804. This work was performed at SLAC National Accelerator Laboratory, Menlo Park, CA, operated by Stanford University for the U.S. Department of Energy Office of Science. The Stanford Synchrotron Radiation Laboratory is funded by the Department of Energy, Offices of Basic Energy Sciences and Biological and Environmental Research (DE-AC03-76SF00515); the National Institutes of Health, National Center for Research Resources, Biomedical Technology Program, and the National Institute of General Medical Sciences. We are grateful to Mr. Glenn Henderson and Ms. Kathy Davis, Park Superintendents for Montezuma Well National Monument, for their support and for granting access to the Well as needed for this research project. We thank Professor Michael Ketterer, Metropolitan State University of Denver, for assistance obtaining ICP-MS data. Finally, we wish to thank Professor David Salt, Purdue University, for assistance in gaining access to the facilities at SSRL and for his many helpful suggestions in preparing biological samples for XANES analysis. NR 60 TC 0 Z9 0 U1 10 U2 34 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0010-8545 EI 1873-3840 J9 COORDIN CHEM REV JI Coord. Chem. Rev. PD JAN 1 PY 2016 VL 306 SI SI BP 558 EP 565 DI 10.1016/j.ccr.2015.03.005 PN 2 PG 8 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DA0JL UT WOS:000367483300008 ER PT J AU Jia, WX Liu, M Yang, YH He, HL Zhu, XD Yang, F Yin, C Xiang, WN AF Jia, Wenxiao Liu, Min Yang, Yuanhe He, Honglin Zhu, Xudong Yang, Fang Yin, Cai Xiang, Weining TI Estimation and uncertainty analyses of grassland biomass in Northern China: Comparison of multiple remote sensing data sources and modeling approaches SO ECOLOGICAL INDICATORS LA English DT Article DE Grassland biomass; NDVI; Root-to-shoot ratio; Uncertainty analysis; Northern China ID NET PRIMARY PRODUCTIVITY; ABOVEGROUND BIOMASS; CARBON STORAGE; TIME-SERIES; MODIS; VEGETATION; PATTERNS; AVHRR; PERFORMANCE; ALLOCATION AB Accurate estimation of grassland biomass and its dynamics are crucial not only for the biogeochemical dynamics of terrestrial ecosystems, but also for the sustainable use of grassland resources. However, estimations of grassland biomass on large spatial scale usually suffer from large variability and mostly lack quantitative uncertainty analyses. In this study, the spatial grassland biomass estimation and its uncertainty were assessed based on 265 field measurements and remote sensing data across Northern China during 2001-2005. Potential sources of uncertainty, including remote sensing data sources (DATsrc), model forms (MODfrm) and model parameters (biomass allocation, BMallo, e.g. root:shoot ratio), were determined and their relative contribution was quantified. The results showed that the annual grassland biomass in Northern China was 1268.37 +/- 180.84Tg (i.e., 532.02 +/- 99.71 g/m(2)) during 2001-2005, increasing from western to eastern area, with a mean relative uncertainty of 19.8%. There were distinguishable differences among the uncertainty contributions of three sources (BMallo >DATsrc>MODfrm), which contributed 52%, 27% and 13%, respectively. This study highlighted the need to concern the uncertainty in grassland biomass estimation, especially for the uncertainty related to BMallo. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Jia, Wenxiao; Liu, Min; Yang, Fang; Xiang, Weining] E China Normal Univ, Sch Ecol & Environm Sci, Shanghai Key Lab Urban Ecol Proc & EcoRestorat, Shanghai 200241, Peoples R China. [Yang, Yuanhe] Chinese Acad Sci, Inst Bot, State Key Lab Vegetat & Environm Change, Beijing 100093, Peoples R China. [He, Honglin] Chinese Acad Sci, Inst Geog Sci & Nat Resources Res, Key Lab Ecosyst Network Observat & Modeling, Beijing 100101, Peoples R China. [Zhu, Xudong] Colorado State Univ, Nat Resource Ecol Lab, Ft Collins, CO 80523 USA. [Zhu, Xudong] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Yin, Cai] E China Normal Univ, Sch Geog Sci, Shanghai 200241, Peoples R China. RP Liu, M (reprint author), E China Normal Univ, Sch Ecol & Environm Sci, Shanghai Key Lab Urban Ecol Proc & EcoRestorat, Shanghai 200241, Peoples R China. EM mliu@re.ecnu.edu.cn RI Yang, Yuanhe/D-1448-2011 FU Non-profit Special Research fund of National Environmental Protection of China [201109030]; Science and Technology Projects of China on "Certified carbon budget affected by climate change and related issues" [XDA05050700]; National Natural Science Foundation of China [41201092, 41471076] FX This study benefited from the NASA's Earth Observing System (EOS) Data Gateway for the AVHRR, SPOT-VGT, and MODIS NDVI products. This study was supported by the Non-profit Special Research fund of National Environmental Protection of China (201109030), the Science and Technology Projects of China on "Certified carbon budget affected by climate change and related issues" (grant XDA05050700), and the National Natural Science Foundation of China (grant 41201092, 41471076). The authors thank Dr. Varenyam Achal for revising and polishing the English writing. We are also very grateful for three anonymous reviewers in providing invaluable suggestions and comments, which helped us to improve this manuscript. NR 54 TC 1 Z9 2 U1 10 U2 41 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1470-160X EI 1872-7034 J9 ECOL INDIC JI Ecol. Indic. PD JAN PY 2016 VL 60 BP 1031 EP 1040 DI 10.1016/j.ecolind.2015.09.001 PG 10 WC Biodiversity Conservation; Environmental Sciences SC Biodiversity & Conservation; Environmental Sciences & Ecology GA CZ9GW UT WOS:000367407000104 ER PT J AU Sathre, R Breunig, H Greenblatt, J Larsen, P Masanet, E McKone, T Quinn, N Scown, C AF Sathre, Roger Breunig, Hanna Greenblatt, Jeffery Larsen, Peter Masanet, Eric McKone, Thomas Quinn, Nigel Scown, Corinne TI Spatially-explicit water balance implications of carbon capture and sequestration SO ENVIRONMENTAL MODELLING & SOFTWARE LA English DT Article DE Water balance; Water stress; CCS; Climate change mitigation; GIS; Electricity supply ID POWER-PLANTS; CO2 CAPTURE; STORAGE; MANAGEMENT; DIOXIDE; IMPACTS AB Implementation of carbon capture and sequestration (CCS) will increase water demand due to the cooling water requirements of CO2 capture equipment. If the captured CO2 is injected into saline aquifers for sequestration, brine may be extracted to manage the aquifer pressure, and can be desalinated to provide additional freshwater supply. We conduct a geospatial analysis to determine how CCS may affect local water supply and demand across the contiguous United States. We calculate baseline indices for each county in the year 2005, and project future water supply and demand with and without CCS through 2030. We conduct sensitivity analyses to identify the system parameters that most significantly affect water balance. Water supply changes due to inter-annual variability and projected climate change are overwhelmingly the most significant sources of variation. CCS can have strong local effects on water supply and demand, but overall it has a modest effect on water balances. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Sathre, Roger; Breunig, Hanna; Greenblatt, Jeffery; Larsen, Peter; McKone, Thomas; Quinn, Nigel; Scown, Corinne] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Breunig, Hanna; McKone, Thomas] Univ Calif Berkeley, Berkeley, CA 94720 USA. [Larsen, Peter] Stanford Univ, Stanford, CA 94305 USA. [Masanet, Eric] Northwestern Univ, Evanston, IL USA. RP Sathre, R (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM rsathre@lbl.gov RI Scown, Corinne/D-1253-2013; Masanet, Eric /I-5649-2012; Quinn, Nigel/G-2407-2015 OI Quinn, Nigel/0000-0003-3333-4763 FU U.S. Department of Energy [DE-AC02-05CH11231] FX Lawrence Berkeley National Laboratory is supported by the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 36 TC 0 Z9 0 U1 2 U2 8 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1364-8152 EI 1873-6726 J9 ENVIRON MODELL SOFTW JI Environ. Modell. Softw. PD JAN PY 2016 VL 75 SI SI BP 153 EP 162 DI 10.1016/j.envsoft.2015.10.011 PG 10 WC Computer Science, Interdisciplinary Applications; Engineering, Environmental; Environmental Sciences SC Computer Science; Engineering; Environmental Sciences & Ecology GA CZ4XI UT WOS:000367105900012 ER PT J AU Young, DL Nemeth, W LaSalvia, V Reedy, R Essig, S Bateman, N Stradins, P AF Young, David L. Nemeth, William LaSalvia, Vincenzo Reedy, Robert Essig, Stephanie Bateman, Nicholas Stradins, Paul TI Interdigitated Back Passivated Contact (IBPC) Solar Cells Formed by Ion Implantation SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Ion implantation; passivated contacts; silicon solar cells ID SI; INTERFACE; OXIDES AB We describe work toward an interdigitated back passivated contact (IBPC) solar cell formed by patterned ion-implanted passivated contacts. Formation of electron and hole passivated contacts to n-type Cz wafers using a thin SiO2 layer and ion-implanted amorphous silicon (a-Si) is described. P and B were ion implanted into intrinsic a-Si films, forming symmetric and IBPC test structures. The recombination parameter J(0), as measured by a Sinton lifetime tester after thermal annealing, was J(0) similar to 2.4 fA/cm(2) for Si: P and J(0) similar to 10 fA/cm(2) for Si: B contacts. The contact resistivity for the passivated contacts was found to be 0.46 Omega.cm(2) for the n-type contact and 0.04 Omega.cm(2) for the p-type contact. The IBPC solar cell test structure gave 1-sun V-oc values of 682 mV and pFF = 80%. The benefits of the ion-implanted IBPC cell structure are discussed. C1 [Young, David L.; Nemeth, William; LaSalvia, Vincenzo; Reedy, Robert; Essig, Stephanie; Stradins, Paul] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Bateman, Nicholas] Appl Mat Inc, Gloucester, MA 01930 USA. RP Young, DL (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM david.young@nrel.gov; william.nemeth@nrel.gov; Vincenzo.LaSalvia@nrel.gov; Bob.Reedy@nrel.gov; stephanie.essig@googlemail.com; Nicholas_Bateman@amat.com; pauls.stradins@nrel.gov FU U.S. Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy Laboratory FX This work was supported by the U.S. Department of Energy under Contract DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. NR 28 TC 2 Z9 2 U1 2 U2 18 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2016 VL 6 IS 1 BP 41 EP 47 DI 10.1109/JPHOTOV.2015.2483364 PG 7 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA CZ7AI UT WOS:000367251900006 ER PT J AU Campanelli, MB Osterwald, CR AF Campanelli, Mark B. Osterwald, Carl R. TI Effective Irradiance Ratios to Improve I-V Curve Measurements and Diode Modeling Over a Range of Temperature and Spectral and Total Irradiance SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Current-voltage (I-V) curve measurement; diode model; effective irradiance ratio; irradiance dependence; model calibration; short-circuit current temperature coefficient; spectral correction; spectral dependence; temperature dependence ID SOLAR-CELLS; CALIBRATION; PERFORMANCE AB We present an integrated measurement and modeling approach based on the effective irradiance ratio, which is simply the ratio of the short-circuit current of a photovoltaic (PV) device under operating conditions to its short-circuit current under standard test conditions. Using a PV reference device to measure effective irradiance with respect to a standard spectrum, this approach handles device-specific and reference-device-specific temperature and spectral irradiance effects that are significant factors in performance measurements, such as IEC 61853-1, as well as in the diode-based equivalent circuit performance models that are calibrated from such measurements. Avoiding the use of spectrally dependent short-circuit current temperature coefficients, this approach uses a temperature-dependent spectral correction function that is a direct extension of the standardized spectral correction parameter used by numerous PV calibration laboratories. When a matched reference device is used, this function becomes identically one, and it need not be computed. This approach should be useful in the advancement of PV performance testing and modeling that use reference devices to monitor irradiance. C1 [Campanelli, Mark B.] Intelligent Measurement Syst LLC, Bozeman, MT 59715 USA. [Osterwald, Carl R.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Campanelli, MB (reprint author), Intelligent Measurement Syst LLC, Bozeman, MT 59715 USA. EM mark.campanelli@gmail.com; Carl.Osterwald@nrel.gov FU U.S. Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy Laboratory FX This work was supported by the U.S. Department of Energy under Contract DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. NR 31 TC 1 Z9 1 U1 0 U2 1 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2016 VL 6 IS 1 BP 48 EP 55 DI 10.1109/JPHOTOV.2015.2489866 PG 8 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA CZ7AI UT WOS:000367251900007 ER PT J AU Simon, J Schulte, KL Young, DL Haegel, NM Ptak, AJ AF Simon, John Schulte, Kevin L. Young, David L. Haegel, Nancy M. Ptak, Aaron J. TI GaAs Solar Cells Grown by Hydride Vapor-Phase Epitaxy and the Development of GaInP Cladding Layers SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Gallium arsenide; hydride vapor-phase epitaxy (HVPE); photovoltaics AB The high cost of high-efficiency III-V photovoltaic devices currently limits them to niche markets. Hydride vapor-phase epitaxy (HVPE) growth of III-V materials recently reemerged as a low-cost, high-throughput alternative to conventional metal-organic vapor-phase epitaxy (MOVPE) growth of high-efficiency solar cells. Previously, we demonstrated unpassivated HVPE-grown GaAs p-n junctions with good quantum efficiency and high open-circuit voltage (V-oc). In this work, we demonstrate the growth of GaInP by HVPE for use as a high-quality surface passivation layer to GaAs solar cells. Solar cells grown with GaInP window layers show significantly improved quantum efficiency compared with unpassivated cells, increasing the short-circuit current (J(SC)) of these low-cost devices. These results show the potential of low-cost HVPE for the growth of high-quality III-V devices. C1 [Simon, John; Schulte, Kevin L.; Young, David L.; Haegel, Nancy M.; Ptak, Aaron J.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Simon, J (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM john.simon@nrel.gov; kevin.schulte@nrel.gov; David.Young@nrel.gov; nancy.haegel@nrel.go; aaron.ptak@nrel.gov FU U.S. Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy Laboratory FX This work was supported by the U.S. Department of Energy under Contract DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. 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 17 TC 3 Z9 3 U1 5 U2 16 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2016 VL 6 IS 1 BP 191 EP 195 DI 10.1109/JPHOTOV.2015.2501723 PG 5 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA CZ7AI UT WOS:000367251900027 ER PT J AU Cheng, DL Mather, BA Seguin, R Hambrick, J Broadwater, RP AF Cheng, Danling Mather, Barry A. Seguin, Richard Hambrick, Joshua Broadwater, Robert P. TI Photovoltaic (PV) Impact Assessment for Very High Penetration Levels SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Distributed power generation; photovoltaic (PV) systems; power system simulation; PV impact assessment AB This paper describes a granular approach for investigating the impacts of very high photovoltaic (PV) generation penetration. Studies on two real-world distribution feeders connected to PV plants are presented. The studies include both steady-state and time-series power flow analyses, which include the effects of solar variability. The goal of the study is to predict the effects of increasing levels of PV generation as it reaches very high penetration levels. The loss and return of generation with and without regulation is simulated to capture short-term problems such as voltage fluctuations. Impact results from the analyses are described along with potential mitigations. C1 [Cheng, Danling; Seguin, Richard; Hambrick, Joshua] Elect Distribut Design Inc, Blacksburg, VA 24060 USA. [Mather, Barry A.] Natl Renewable Energy Lab, Distributed Energy Syst Integrat Grp, Golden, CO 80401 USA. [Hambrick, Joshua] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Broadwater, Robert P.] Virginia Tech, Dept Elect & Comp Engn, Blacksburg, VA 24061 USA. RP Cheng, DL (reprint author), Elect Distribut Design Inc, Blacksburg, VA 24060 USA. EM dcheng@vt.edu; barry.mather@nrel.gov; rich-seguin@edd-us.com; joshua.hambrick@ge.com; dew@vt.edu FU U.S. Department of Energy [DOE-EE0002061]; National Renewable Energy Laboratory FX This work was supported by the U.S. Department of Energy under Contract DOE-EE0002061 with the National Renewable Energy Laboratory. NR 19 TC 1 Z9 1 U1 0 U2 0 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2016 VL 6 IS 1 BP 295 EP 300 DI 10.1109/JPHOTOV.2015.2481605 PG 6 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA CZ7AI UT WOS:000367251900042 ER PT J AU Kuciauskas, D Dippo, P Zhao, Z Cheng, L Kanevce, A Metzger, WK Gloeckler, M AF Kuciauskas, Darius Dippo, Pat Zhao, Zhibo Cheng, Long Kanevce, Ana Metzger, Wyatt K. Gloeckler, Markus TI Recombination Analysis in Cadmium Telluride Photovoltaic Solar Cells With Photoluminescence Spectroscopy SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Cadmium telluride; photovoltaic (PV) device; recombination; time-resolved photoluminescence (TRPL) ID CDTE THIN-FILM; CARRIER LIFETIME; TEMPERATURE; EFFICIENCY; CRYSTAL; SURFACE AB We used photoluminescence (PL) spectroscopy to study recombination in polycrystalline CdS/CdTe photovoltaic solar cells with open-circuit voltages in the range of 0.899-0.895 V. From PL emission spectra, we identified defects with an activation energy of 0.11-0.12 eV in the junction and back-contact regions. At < 100 K, lifetimes in devices were similar to those in single crystals and ranged from 300-400 ns. Strong lifetime temperature dependence at 100-300 K suggests the presence of a relatively shallow recombination center. Therefore, it is possible that in CdTe solar cells, lifetime is limited by relatively shallow defects. C1 [Kuciauskas, Darius; Dippo, Pat; Kanevce, Ana; Metzger, Wyatt K.] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Zhao, Zhibo; Cheng, Long; Gloeckler, Markus] First Solar Inc, Perrysburg, OH 43551 USA. RP Kuciauskas, D (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM darius.kuciauskas@nrel.gov; pat.dippo@nrel.gov; zzhao@firstsolar.com; lcheng@firstsolar.com; ana.kanevce@nrel.gov; wy-att.metzger@nrel.gov; Mgloeckler@firstsolar.com FU U.S. Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy Laboratory (NREL); NREL-First Solar Cooperative Research and Development Agreement FX This work was supported by the U.S. Department of Energy under Contract DE-AC36-08-GO28308 with the National Renewable Energy Laboratory (NREL) and by NREL-First Solar Cooperative Research and Development Agreement. NR 33 TC 3 Z9 3 U1 4 U2 22 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2016 VL 6 IS 1 BP 313 EP 318 DI 10.1109/JPHOTOV.2015.2483366 PG 6 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA CZ7AI UT WOS:000367251900045 ER PT J AU Steiner, MA Geisz, JF Ward, JS Garcia, I Friedman, DJ King, RR Chiu, PT France, RM Duda, A Olavarria, WJ Young, M Kurtz, SR AF Steiner, Myles A. Geisz, John F. Ward, J. Scott Garcia, Ivan Friedman, Daniel J. King, Richard R. Chiu, Philip T. France, Ryan M. Duda, Anna Olavarria, Waldo J. Young, Michelle Kurtz, Sarah R. TI Optically Enhanced Photon Recycling in Mechanically Stacked Multijunction Solar Cells SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Luminescent coupling; mechanical stack; multijunction solar cell; photon recycling; III-V solar cell ID EFFICIENCY; LUMINESCENCE AB Multijunction solar cells can be fabricated by mechanically bonding together component cells that are grown separately. Here, we present four-junction four-terminal mechanical stacks composed of GaInP/GaAs tandems grown on GaAs substrates and GaInAsP/GaInAs tandems grown on InP substrates. The component cells were bonded together with a low-index transparent epoxy that acts as an angularly selective reflector to the GaAs bandedge luminescence, while simultaneously transmitting nearly all of the subbandgap light. As determined by electroluminescence measurements and optical modeling, the GaAs subcell demonstrates a higher internal radiative limit and, thus, higher subcell voltage, compared with GaAs subcells without the epoxy reflector. The best cells demonstrate 38.8 +/- 1.0% efficiency under the global spectrum at 1000 W/m(2) and similar to 42% under the direct spectrum at similar to 100 suns. Eliminating the series resistance is the key challenge for further improving the concentrator cells. C1 [Steiner, Myles A.; Geisz, John F.; Ward, J. Scott; Garcia, Ivan; Friedman, Daniel J.; France, Ryan M.; Duda, Anna; Olavarria, Waldo J.; Young, Michelle; Kurtz, Sarah R.] Natl Renewable Energy Lab, Golden, CO 80401 USA. [King, Richard R.; Chiu, Philip T.] Boeing Spectrolab, Sylmar, CA 91342 USA. RP Steiner, MA (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM myles.steiner@nrel.gov; john.geisz@nrel.gov; scott.ward@nrel.gov; igarcia@ies-def.upm.es; daniel.friedman@nrel.gov; Richard.R.King@asu.edu; philip.t.chiu@boeing.com; ryan.france@nrel.gov; anna.duda@nrel.gov; waldo.olavarria@nrel.gov; michelle.young@nrel.gov; sarah.kurtz@nrel.gov RI Garcia,