National Library of Energy BETA

Sample records for medidas para desarrollar

  1. Los lideres de energia en EEUU toman medidas para desarrollar la Alianza de

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Energia y Clima de las Americas | Department of Energy lideres de energia en EEUU toman medidas para desarrollar la Alianza de Energia y Clima de las Americas Los lideres de energia en EEUU toman medidas para desarrollar la Alianza de Energia y Clima de las Americas June 16, 2009 - 12:00am Addthis In English LIMA, PERÚ - Ministros de energía y otros líderes de energía de gobiernos de a través de las Américas se reunieron con corporaciones de energía y otros expertos en Lima, el 15 y

  2. Herramientas para desarrollar proyectos de ERNC | Open Energy...

    Open Energy Info (EERE)

    Herramientas para desarrollar proyectos de ERNC Jump to: navigation, search En esta seccin, se presentan diferentes herramientas tiles a la hora de desarrollar proyectos de...

  3. Los lideres de energia en EEUU toman medidas para desarrollar...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    ... de los cinco elementos de ECPA: la eficiencia energtica, la energa renovable, los hidrocarburos ms limpios, la infraestructura crtica, y alivio de pobreza de energa. ...

  4. La Primera Medida de la Sección Eficaz

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    9/2009 Teppei Katori, MIT 1 La Primera Medida de la Sección Eficaz Doble Diferencial en la Dispersión Quasi- elastica de la Corriente Cargada del Neutrino Muónico Teppei Katori for the MiniBooNE collaboration Massachusetts Institute of Technology NuInt 09, Sitges, May, 19, 09 Work based on PhD thesis at Indiana University First Measurement of Muon Neutrino Charged Current Quasielastic (CCQE) Double Differential Cross Section 05/19/2009 Teppei Katori, MIT 2 outline 1.! Booster neutrino

  5. ParaView

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ... program in step 4 above. 1. Open ParaView and select File->Connect from the menu. 5. The server config script will start an xterm allowing you to login to the selected system. ...

  6. Category:En Espaol | Open Energy Information

    Open Energy Info (EERE)

    de recursos ERNC A cont. Gateway:Amrica LatinaModelos para desarrollar proyectos de ERNC Gateway:Amrica LatinaPotencial de recursos energticos renovables...

  7. PROGRAMA DE IGUALDAD DE ACCESO PARA PUERTO RICO: Recursos de...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    registro del usuario, una cuota de suscripcin, o algn otro tipo de cuota para tener acceso a artculos en texto completo. Importar Citaciones a un Programa de...

  8. SE HAN FINALIZADO LOS PREPARATIVOS PARA LA CONFERENCIA NACIONAL...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    PREPARATIVOS EN MARCHA PARA LA CONFERENCIA SOBRE JUSTICIA AMBIENTAL NACIONAL Y EL PROGRAMA DE CAPACITACIN 2014 2013 National Environmental Justice Conference and Training Program ...

  9. PREPARATIVOS EN MARCHA PARA LA CONFERENCIA SOBRE JUSTICIA AMBIENTAL...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    NACIONAL Y EL PROGRAMA DE CAPACITACIN 2014 PREPARATIVOS EN MARCHA PARA LA CONFERENCIA SOBRE JUSTICIA AMBIENTAL NACIONAL Y EL PROGRAMA DE CAPACITACIN 2014 La conferencia ...

  10. PREPARATIVOS EN MARCHA PARA LA CONFERENCIA SOBRE JUSTICIA AMBIENTAL

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    NACIONAL Y EL PROGRAMA DE CAPACITACIÓN 2014 | Department of Energy PREPARATIVOS EN MARCHA PARA LA CONFERENCIA SOBRE JUSTICIA AMBIENTAL NACIONAL Y EL PROGRAMA DE CAPACITACIÓN 2014 PREPARATIVOS EN MARCHA PARA LA CONFERENCIA SOBRE JUSTICIA AMBIENTAL NACIONAL Y EL PROGRAMA DE CAPACITACIÓN 2014 La conferencia regresa a D.C. del 26 al 28 de marzo de 2014 con la celebración de los 20 años de justicia ambiental pasados y futuros. PREPARATIVOS EN MARCHA PARA LA CONFERENCIA SOBRE JUSTICIA

  11. Theoretical Study of the Mechanism Behind the para-Selective...

    Office of Scientific and Technical Information (OSTI)

    in Zeolite H-Beta Citation Details In-Document Search Title: Theoretical Study of the Mechanism Behind the para-Selective Nitration of Toluene in Zeolite H-Beta Periodic ...

  12. Ortho- and para-hydrogen in neutron thermalization

    SciTech Connect (OSTI)

    Daemen, L. L.; Brun, T. O.

    1998-01-01

    The large difference in neutron scattering cross-section at low neutron energies between ortho- and para-hydrogen was recognized early on. In view of this difference (more than an order of magnitude), one might legitimately ask whether the ortho/para ratio has a significant effect on the neutron thermalization properties of a cold hydrogen moderator. Several experiments performed in the 60`s and early 70`s with a variety of source and (liquid hydrogen) moderator configurations attempted to investigate this. The results tend to show that the ortho/para ratio does indeed have an effect on the energy spectrum of the neutron beam produced. Unfortunately, the results are not always consistent with each other and much unknown territory remains to be explored. The problem has been approached from a computational standpoint, but these isolated efforts are far from having examined the ortho/para-hydrogen problem in neutron moderation in all its complexity. Because of space limitations, the authors cannot cover, even briefly, all the aspects of the ortho/para question here. This paper will summarize experiments meant to investigate the effect of the ortho/para ratio on the neutron energy spectrum produced by liquid hydrogen moderators.

  13. ParaDiS-FEM dislocation dynamics simulation code primer (Technical...

    Office of Scientific and Technical Information (OSTI)

    ParaDiS-FEM dislocation dynamics simulation code primer Citation Details In-Document Search Title: ParaDiS-FEM dislocation dynamics simulation code primer You are accessing a ...

  14. Las tecnogias de energia verde crean trabajos verdes (Green Jobs)

    SciTech Connect (OSTI)

    2010-10-01

    A medida que se comiencen a utilizar comercialmente estas nuevas tecnologías, se crearán nuevos puestos de empleo para los trabajadores norteamericanos.

  15. RVA: A Plugin for ParaView 3.14

    SciTech Connect (OSTI)

    2015-09-04

    RVA is a plugin developed for the 64-bit Windows version of the ParaView 3.14 visualization package. RVA is designed to provide support in the visualization and analysis of complex reservoirs being managed using multi-fluid EOR techniques. RVA, for Reservoir Visualization and Analysis, was developed at the University of Illinois at Urbana-Champaign, with contributions from the Illinois State Geological Survey, Department of Computer Science and National Center for Supercomputing Applications. RVA was designed to utilize and enhance the state-of-the-art visualization capabilities within ParaView, readily allowing joint visualization of geologic framework and reservoir fluid simulation model results. Particular emphasis was placed on enabling visualization and analysis of simulation results highlighting multiple fluid phases, multiple properties for each fluid phase (including flow lines), multiple geologic models and multiple time steps. Additional advanced functionality was provided through the development of custom code to implement data mining capabilities. The built-in functionality of ParaView provides the capacity to process and visualize data sets ranging from small models on local desktop systems to extremely large models created and stored on remote supercomputers. The RVA plugin that we developed and the associated User Manual provide improved functionality through new software tools, and instruction in the use of ParaView-RVA, targeted to petroleum engineers and geologists in industry and research. The RVA web site (http://rva.cs.illinois.edu) provides an overview of functions, and the development web site (https://github.com/shaffer1/RVA) provides ready access to the source code, compiled binaries, user manual, and a suite of demonstration data sets. Key functionality has been included to support a range of reservoirs visualization and analysis needs, including: sophisticated connectivity analysis, cross sections through simulation results between

  16. RVA: A Plugin for ParaView 3.14

    Energy Science and Technology Software Center (OSTI)

    2015-09-04

    RVA is a plugin developed for the 64-bit Windows version of the ParaView 3.14 visualization package. RVA is designed to provide support in the visualization and analysis of complex reservoirs being managed using multi-fluid EOR techniques. RVA, for Reservoir Visualization and Analysis, was developed at the University of Illinois at Urbana-Champaign, with contributions from the Illinois State Geological Survey, Department of Computer Science and National Center for Supercomputing Applications. RVA was designed to utilize andmore » enhance the state-of-the-art visualization capabilities within ParaView, readily allowing joint visualization of geologic framework and reservoir fluid simulation model results. Particular emphasis was placed on enabling visualization and analysis of simulation results highlighting multiple fluid phases, multiple properties for each fluid phase (including flow lines), multiple geologic models and multiple time steps. Additional advanced functionality was provided through the development of custom code to implement data mining capabilities. The built-in functionality of ParaView provides the capacity to process and visualize data sets ranging from small models on local desktop systems to extremely large models created and stored on remote supercomputers. The RVA plugin that we developed and the associated User Manual provide improved functionality through new software tools, and instruction in the use of ParaView-RVA, targeted to petroleum engineers and geologists in industry and research. The RVA web site (http://rva.cs.illinois.edu) provides an overview of functions, and the development web site (https://github.com/shaffer1/RVA) provides ready access to the source code, compiled binaries, user manual, and a suite of demonstration data sets. Key functionality has been included to support a range of reservoirs visualization and analysis needs, including: sophisticated connectivity analysis, cross sections through simulation results

  17. Para-nitrobenzyl esterases with enhanced activity in aqueous and nonaqueous media

    DOE Patents [OSTI]

    Arnold, Frances H.; Moore, Jeffrey C.

    1998-01-01

    A method for isolating and identifying modified para-nitrobenzyl esterases which exhibit improved stability and/or esterase hydrolysis activity toward selected substrates and under selected reaction conditions relative to the unmodified para-nitrobenzyl esterase. The method involves preparing a library of modified para-nitrobenzyl esterase nucleic acid segments (genes) which have nucleotide sequences that differ from the nucleic acid segment which encodes for unmodified para-nitrobenzyl esterase. The library of modified para-nitrobenzyl nucleic acid segments is expressed to provide a plurality of modified enzymes. The clones expressing modified enzymes are then screened to identify which enzymes have improved esterase activity by measuring the ability of the enzymes to hydrolyze the selected substrate under the selected reaction conditions. Specific modified para-nitrobenzyl esterases are disclosed which have improved stability and/or ester hydrolysis activity in aqueous or aqueous-organic media relative to the stability and/or ester hydrolysis activity of unmodified naturally occurring para-nitrobenzyl esterase.

  18. Para-nitrobenzyl esterases with enhanced activity in aqueous and nonaqueous media

    DOE Patents [OSTI]

    Arnold, F.H.; Moore, J.C.

    1999-05-25

    A method is disclosed for isolating and identifying modified para-nitrobenzyl esterases which exhibit improved stability and/or esterase hydrolysis activity toward selected substrates and under selected reaction conditions relative to the unmodified para-nitrobenzyl esterase. The method involves preparing a library of modified para-nitrobenzyl esterase nucleic acid segments (genes) which have nucleotide sequences that differ from the nucleic acid segment which encodes for unmodified para-nitrobenzyl esterase. The library of modified para-nitrobenzyl nucleic acid segments is expressed to provide a plurality of modified enzymes. The clones expressing modified enzymes are then screened to identify which enzymes have improved esterase activity by measuring the ability of the enzymes to hydrolyze the selected substrate under the selected reaction conditions. Specific modified para-nitrobenzyl esterases are disclosed which have improved stability and/or ester hydrolysis activity in aqueous or aqueous-organic media relative to the stability and/or ester hydrolysis activity of unmodified naturally occurring para-nitrobenzyl esterase. 43 figs.

  19. Para-nitrobenzyl esterases with enhanced activity in aqueous and nonaqueous media

    DOE Patents [OSTI]

    Arnold, Frances H.; Moore, Jeffrey C.

    1999-01-01

    A method for isolating and identifying modified para-nitrobenzyl esterases which exhibit improved stability and/or esterase hydrolysis activity toward selected substrates and under selected reaction conditions relative to the unmodified para-nitrobenzyl esterase. The method involves preparing a library of modified para-nitrobenzyl esterase nucleic acid segments (genes) which have nucleotide sequences that differ from the nucleic acid segment which encodes for unmodified para-nitrobenzyl esterase. The library of modified para-nitrobenzyl nucleic acid segments is expressed to provide a plurality of modified enzymes. The clones expressing modified enzymes are then screened to identify which enzymes have improved esterase activity by measuring the ability of the enzymes to hydrolyze the selected substrate under the selected reaction conditions. Specific modified para-nitrobenzyl esterases are disclosed which have improved stability and/or ester hydrolysis activity in aqueous or aqueous-organic media relative to the stability and/or ester hydrolysis activity of unmodified naturally occurring para-nitrobenzyl esterase.

  20. Para-nitrobenzyl esterases with enhanced activity in aqueous and nonaqueous media

    DOE Patents [OSTI]

    Arnold, F.H.; Moore, J.C.

    1998-04-21

    A method is disclosed for isolating and identifying modified para-nitrobenzyl esterases. These enzymes exhibit improved stability and/or esterase hydrolysis activity toward selected substrates and under selected reaction conditions relative to the unmodified para-nitrobenzyl esterase. The method involves preparing a library of modified para-nitrobenzyl esterase nucleic acid segments (genes) which have nucleotide sequences that differ from the nucleic acid segment which encodes for unmodified para-nitrobenzyl esterase. The library of modified para-nitrobenzyl nucleic acid segments is expressed to provide a plurality of modified enzymes. The clones expressing modified enzymes are then screened to identify which enzymes have improved esterase activity by measuring the ability of the enzymes to hydrolyze the selected substrate under the selected reaction conditions. Specific modified para-nitrobenzyl esterases are disclosed which have improved stability and/or ester hydrolysis activity in aqueous or aqueous-organic media relative to the stability and/or ester hydrolysis activity of unmodified naturally occurring para-nitrobenzyl esterase. 43 figs.

  1. DYNA3D/ParaDyn Regression Test Suite Inventory

    SciTech Connect (OSTI)

    Lin, J I

    2011-01-25

    The following table constitutes an initial assessment of feature coverage across the regression test suite used for DYNA3D and ParaDyn. It documents the regression test suite at the time of production release 10.1 in September 2010. The columns of the table represent groupings of functionalities, e.g., material models. Each problem in the test suite is represented by a row in the table. All features exercised by the problem are denoted by a check mark in the corresponding column. The definition of ''feature'' has not been subdivided to its smallest unit of user input, e.g., algorithmic parameters specific to a particular type of contact surface. This represents a judgment to provide code developers and users a reasonable impression of feature coverage without expanding the width of the table by several multiples. All regression testing is run in parallel, typically with eight processors. Many are strictly regression tests acting as a check that the codes continue to produce adequately repeatable results as development unfolds, compilers change and platforms are replaced. A subset of the tests represents true verification problems that have been checked against analytical or other benchmark solutions. Users are welcomed to submit documented problems for inclusion in the test suite, especially if they are heavily exercising, and dependent upon, features that are currently underrepresented.

  2. Conformation of ionizable poly Para phenylene ethynylene in dilute solutions

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Wijesinghe, Sidath; Maskey, Sabina; Perahia, Dvora; Grest, Gary S.

    2015-11-03

    The conformation of dinonyl poly para phenylene ethynylenes (PPEs) with carboxylate side chains, equilibrated in solvents of different quality is studied using molecular dynamics simulations. PPEs are of interest because of their tunable electro-optical properties, chemical diversity, and functionality which are essential in wide range of applications. The polymer conformation determines the conjugation length and their assembly mode and affects electro-optical properties which are critical in their current and potential uses. The current study investigates the effect of carboxylate fraction on PPEs side chains on the conformation of chains in the dilute limit, in solvents of different quality. The dinonylmore » PPE chains are modeled atomistically, where the solvents are modeled both implicitly and explicitly. Dinonyl PPEs maintained a stretched out conformation up to a carboxylate fraction f of 0.7 in all solvents studied. The nonyl side chains are extended and oriented away from the PPE backbone in toluene and in implicit good solvent whereas in water and implicit poor solvent, the nonyl side chains are collapsed towards the PPE backbone. Thus, rotation around the aromatic ring is fast and no long range correlations are seen within the backbone.« less

  3. ParaDiS-FEM dislocation dynamics simulation code primer (Technical...

    Office of Scientific and Technical Information (OSTI)

    When we try to perform discrete dislocation dynamics simulations for finite systems such as thin films or cylinders, the ParaDiS code must be extended. First, dislocations need to ...

  4. Vehicle Technologies Office Merit Review 2015: ParaChoice: Parametric Vehicle Choice Modeling

    Office of Energy Efficiency and Renewable Energy (EERE)

    Presentation given by Sandia National Laboratory at 2015 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about ParaChoice:...

  5. SE HAN FINALIZADO LOS PREPARATIVOS PARA LA CONFERENCIA NACIONAL DE JUSTICIA MEDIOAMBIENTAL Y PROGRAMA DE FORMACIÓN 2013

    Broader source: Energy.gov [DOE]

    La National Environmental Justice Conference, Inc. (Conferencia de Justicia Medioambiental) se prepara para otro exitoso acontecimiento, ya que se aproxima la Conferencia Nacional de Justicia...

  6. Experiments at Scale with In-Situ Visualization Using ParaView/Catalyst in RAGE

    SciTech Connect (OSTI)

    Kares, Robert John

    2014-10-31

    In this paper I describe some numerical experiments performed using the ParaView/Catalyst in-situ visualization infrastructure deployed in the Los Alamos RAGE radiation-hydrodynamics code to produce images from a running large scale 3D ICF simulation on the Cielo supercomputer at Los Alamos. The detailed procedures for the creation of the visualizations using ParaView/Catalyst are discussed and several images sequences from the ICF simulation problem produced with the in-situ method are presented. My impressions and conclusions concerning the use of the in-situ visualization method in RAGE are discussed.

  7. Preparation of ortho-para ratio controlled D{sub 2} gas for muon-catalyzed fusion

    SciTech Connect (OSTI)

    Imao, H.; Ishida, K.; Matsuzaki, T.; Matsuda, Y.; Iwasaki, M.; Kawamura, N.; Strasser, P.; Toyoda, A.; Nagamine, K.

    2008-05-15

    A negative muon in hydrogen targets, e.g., D{sub 2} or D-T mixture, can catalyze nuclear fusions following a series of atomic processes involving muonic hydrogen molecular formation (muon-catalyzed fusion, {mu}CF). The ortho-para state of D{sub 2} is a crucial parameter not only for enhancing the fusion rate but also to precisely investigate various muonic atom processes. We have developed a system for controlling and measuring the ortho-para ratio of D{sub 2} gas for {mu}CF experiments. We successfully collected para-enriched D{sub 2} without using liquid-hydrogen coolant. Ortho-enriched D{sub 2} was also obtained by using a catalytic conversion method with a mixture of chromium oxide and alumina. The ortho-para ratio of D{sub 2} gas was measured with a compact Raman spectroscopy system. We produced large volume (5-30 l at STP), high-purity (less than ppm high-Z contaminant) D{sub 2} targets with a wide range of ortho-para ratios (ortho 20%-99%). By using the ortho-para controlled D{sub 2} in {mu}CF experiments, we observed the dependence of {mu}CF phenomena on the ortho-para ratio.

  8. The ortho:para ratio of H{sub 3}{sup +} in laboratory and astrophysical plasmas

    SciTech Connect (OSTI)

    Crabtree, Kyle N.; Indriolo, Nick; Kreckel, Holger; McCall, Benjamin J.

    2015-01-22

    The discovery of H{sub 3}{sup +} in the diffuse interstellar medium has dramatically changed our view of the cosmic-ray ionization rate in diffuse molecular clouds. However, another surprise has been that the ortho:para ratio of H{sub 3}{sup +} in these clouds is inconsistent with the temperature derived from the excitation of H{sub 2}, the dominant species in these clouds. In an effort to understand this discrepancy, we have embarked on an experimental program to measure the nuclear spin dependence of the dissociative electron recombination rate of H{sub 3}{sup +} using the CRYRING and TSR ion storage rings. We have also performed the first measurements of the reaction H{sub 3}{sup +}+H{sub 2}→H{sub 2}+H{sub 3}{sup +} below room temperature. This reaction is likely the most common bimolecular reaction in the universe, and plays an important role in interconverting ortho- and para-H{sub 3}{sup +}. Finally, we have constructed a steady-state chemical model for diffuse clouds, which takes into account the spin-dependence of the formation of H{sub 3}{sup +}, its electron recombination, and its reaction with H{sub 2}. We find that the ortho:para ratio of H{sub 3}{sup +} in diffuse clouds is likely governed by a competition between dissociative recombination and thermalization by reactive collisions.

  9. ParaDyn Implementation in the US Navy's DYSMAS Simulation System: FY08 Progress Report

    SciTech Connect (OSTI)

    Ferencz, R M; DeGroot, A J; Lin, J I; Zywicz, E; Durrenberger, J K; Sherwood, R J; Corey, I R

    2008-07-29

    The goal of this project is to increase the computational efficiency and capacity of the Navy's DYSMAS simulation system for full ship shock response to underwater explosion. Specifically, this project initiates migration to a parallel processing capability for the structural portion of the overall fluid-structure interaction model. The capstone objective for the first phase is to demonstrate operation of the DYSMAS simulation engine with a production model on a Naval Surface Warfare Center (IHD) parallel platform using the ParaDyn code for parallel processing of the structural dynamics. This year saw a successful launch to integrate ParaDyn, the high-parallel structural dynamics code from Lawrence Livermore National Laboratory (LLNL), into the DYSMAS system for simulating the response of ship structures to underwater explosion (UNDEX). The current LLNL version of DYNA3D, representing ten years of general development beyond the source branch used to initiate DYNA-N customization for DYSMAS, was first connected to the GEMINI flow code through DYSMAS Standard Coupler Interface (SCI). This permitted an early 'sanity check' by Naval Surface Warfare Center, Indian Head Division (NSWC-IHD) personnel that equivalent results were generated for their standard UNDEX test problems, thus ensuring the Verification & Validation pedigree they have developed remains intact. The ParaDyn code was then joined to the SCI in a manner requiring no changes to GEMINI. Three NSWC-IHD engineers were twice hosted at LLNL to become familiar with LLNL computer systems, the execution of the prototype software system, and to begin assessment of its accuracy and performance. Scaling data for the flow solver GEMINI was attained up to a one billion cell, 1000 processor run. The NSWC-IHD engineers were granted privileges to continue their evaluations through remote connections to LLNL's Open Computing Facility. Finally, the prototype changes were integrated into the mainline ParaDyn source

  10. In-Situ Visualization Experiments with ParaView Cinema in RAGE

    SciTech Connect (OSTI)

    Kares, Robert John

    2015-10-15

    A previous paper described some numerical experiments performed using the ParaView/Catalyst in-situ visualization infrastructure deployed in the Los Alamos RAGE radiation-hydrodynamics code to produce images from a running large scale 3D ICF simulation. One challenge of the in-situ approach apparent in these experiments was the difficulty of choosing parameters likes isosurface values for the visualizations to be produced from the running simulation without the benefit of prior knowledge of the simulation results and the resultant cost of recomputing in-situ generated images when parameters are chosen suboptimally. A proposed method of addressing this difficulty is to simply render multiple images at runtime with a range of possible parameter values to produce a large database of images and to provide the user with a tool for managing the resulting database of imagery. Recently, ParaView/Catalyst has been extended to include such a capability via the so-called Cinema framework. Here I describe some initial experiments with the first delivery of Cinema and make some recommendations for future extensions of Cinema’s capabilities.

  11. Practical in-situ determination of ortho-para hydrogen ratios via fiber-optic based Raman spectroscopy

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Sutherland, Liese -Marie; Knudson, James N.; Mocko, Michal; Renneke, Richard M.

    2015-12-17

    An experiment was designed and developed to prototype a fiber-optic-based laser system, which measures the ratio of ortho-hydrogen to para-hydrogen in an operating neutron moderator system at the Los Alamos Neutron Science Center (LANSCE) spallation neutron source. Preliminary measurements resulted in an ortho to para ratio of 3.06:1, which is within acceptable agreement with the previously published ratio. As a result, the successful demonstration of Raman Spectroscopy for this measurement is expected to lead to a practical method that can be applied for similar in-situ measurements at operating neutron spallation sources.

  12. ORTHO-TO-PARA ABUNDANCE RATIO OF WATER ION IN COMET C/2001 Q4 (NEAT): IMPLICATION FOR ORTHO-TO-PARA ABUNDANCE RATIO OF WATER

    SciTech Connect (OSTI)

    Shinnaka, Yoshiharu; Kawakita, Hideyo; Kobayashi, Hitomi; Boice, Daniel C.; Martinez, Susan E.

    2012-04-20

    The ortho-to-para abundance ratio (OPR) of cometary molecules is considered to be one of the primordial characteristics of cometary ices, and contains information concerning their formation. Water is the most abundant species in cometary ices, and OPRs of water in comets have been determined from infrared spectroscopic observations of H{sub 2}O rovibrational transitions so far. In this paper, we present a new method to derive OPR of water in comets from the high-dispersion spectrum of the rovibronic emission of H{sub 2}O{sup +} in the optical wavelength region. The rovibronic emission lines of H{sub 2}O{sup +} are sometimes contaminated by other molecular emission lines but they are not affected seriously by telluric absorption compared with near-infrared observations. Since H{sub 2}O{sup +} ions are mainly produced from H{sub 2}O by photoionization in the coma, the OPR of H{sub 2}O{sup +} is considered to be equal to that of water based on the nuclear spin conservation through the reaction. We have developed a fluorescence excitation model of H{sub 2}O{sup +} and applied it to the spectrum of comet C/2001 Q4 (NEAT). The derived OPR of water is 2.54{sup +0.32}{sub -0.25}, which corresponds to a nuclear spin temperature (T{sub spin}) of 30{sup +10}{sub -4} K. This is consistent with the previous value determined in the near-infrared for the same comet (OPR = 2.6 {+-} 0.3, T{sub spin} = 31{sup +11}{sub -5} K).

  13. Transient effects and pump depletion in stimulated Raman scattering. [Para-hydrogen

    SciTech Connect (OSTI)

    Carlsten, J.L.; Wenzel, R.G.; Druehl, K.

    1983-01-01

    Stimulated rotational Raman scattering in a 300-K multipass cell filled with para-H/sub 2/ with a single-mode CO/sub 2/-pumped laser is studied using a frequency-narrowed optical parametric oscillator (OPO) as a probe laser at the Stokes frequency for the S/sub 0/(O) transition. Amplification and pump depletion are examined as a function of incident pump energy. The pump depletion shows clear evidence of transient behavior. A theoretical treatment of transient stimulated Raman scattering, including effects of both pump depletion and medium saturation is presented. In a first approximation, diffraction effects are neglected, and only plane-wave interactions are considered. The theoretical results are compared to the experimental pulse shapes.

  14. Searching for Auxetics with DYNA3D and ParaDyn

    SciTech Connect (OSTI)

    Hoover, W G; Hoover, C G

    2004-09-11

    We sought to simulate auxetic behavior by carrying out dynamic analyses of mesoscopic model structures. We began by generating nearly periodic cellular structures. Four-node 'Shell' elements and eight-node 'Brick' elements are the basic building blocks for each cell. The shells and bricks obey standard elastic-plastic continuum mechanics. The dynamical response of the structures was next determined for a three-stage loading process: (1) homogeneous compression; (2) viscous relaxation; (3) uniaxial compression. The simulations were carried out with both serial and parallel computer codes--DYNA3D and ParaDyn--which describe the deformation of the shells and bricks with a robust contact algorithm. We summarize the results found here.

  15. Conformation of ionizable poly Para phenylene ethynylene in dilute solutions

    SciTech Connect (OSTI)

    Wijesinghe, Sidath; Maskey, Sabina; Perahia, Dvora; Grest, Gary S.

    2015-11-03

    The conformation of dinonyl poly para phenylene ethynylenes (PPEs) with carboxylate side chains, equilibrated in solvents of different quality is studied using molecular dynamics simulations. PPEs are of interest because of their tunable electro-optical properties, chemical diversity, and functionality which are essential in wide range of applications. The polymer conformation determines the conjugation length and their assembly mode and affects electro-optical properties which are critical in their current and potential uses. The current study investigates the effect of carboxylate fraction on PPEs side chains on the conformation of chains in the dilute limit, in solvents of different quality. The dinonyl PPE chains are modeled atomistically, where the solvents are modeled both implicitly and explicitly. Dinonyl PPEs maintained a stretched out conformation up to a carboxylate fraction f of 0.7 in all solvents studied. The nonyl side chains are extended and oriented away from the PPE backbone in toluene and in implicit good solvent whereas in water and implicit poor solvent, the nonyl side chains are collapsed towards the PPE backbone. Thus, rotation around the aromatic ring is fast and no long range correlations are seen within the backbone.

  16. LabVIEW-based control software for para-hydrogen induced polarization instrumentation

    SciTech Connect (OSTI)

    Agraz, Jose Grunfeld, Alexander; Li, Debiao; Cunningham, Karl; Willey, Cindy; Pozos, Robert; Wagner, Shawn

    2014-04-15

    The elucidation of cell metabolic mechanisms is the modern underpinning of the diagnosis, treatment, and in some cases the prevention of disease. Para-Hydrogen induced polarization (PHIP) enhances magnetic resonance imaging (MRI) signals over 10 000 fold, allowing for the MRI of cell metabolic mechanisms. This signal enhancement is the result of hyperpolarizing endogenous substances used as contrast agents during imaging. PHIP instrumentation hyperpolarizes Carbon-13 ({sup 13}C) based substances using a process requiring control of a number of factors: chemical reaction timing, gas flow, monitoring of a static magnetic field (B{sub o}), radio frequency (RF) irradiation timing, reaction temperature, and gas pressures. Current PHIP instruments manually control the hyperpolarization process resulting in the lack of the precise control of factors listed above, resulting in non-reproducible results. We discuss the design and implementation of a LabVIEW based computer program that automatically and precisely controls the delivery and manipulation of gases and samples, monitoring gas pressures, environmental temperature, and RF sample irradiation. We show that the automated control over the hyperpolarization process results in the hyperpolarization of hydroxyethylpropionate. The implementation of this software provides the fast prototyping of PHIP instrumentation for the evaluation of a myriad of {sup 13}C based endogenous contrast agents used in molecular imaging.

  17. ParaText : scalable solutions for processing and searching very large document collections : final LDRD report.

    SciTech Connect (OSTI)

    Crossno, Patricia Joyce; Dunlavy, Daniel M.; Stanton, Eric T.; Shead, Timothy M.

    2010-09-01

    This report is a summary of the accomplishments of the 'Scalable Solutions for Processing and Searching Very Large Document Collections' LDRD, which ran from FY08 through FY10. Our goal was to investigate scalable text analysis; specifically, methods for information retrieval and visualization that could scale to extremely large document collections. Towards that end, we designed, implemented, and demonstrated a scalable framework for text analysis - ParaText - as a major project deliverable. Further, we demonstrated the benefits of using visual analysis in text analysis algorithm development, improved performance of heterogeneous ensemble models in data classification problems, and the advantages of information theoretic methods in user analysis and interpretation in cross language information retrieval. The project involved 5 members of the technical staff and 3 summer interns (including one who worked two summers). It resulted in a total of 14 publications, 3 new software libraries (2 open source and 1 internal to Sandia), several new end-user software applications, and over 20 presentations. Several follow-on projects have already begun or will start in FY11, with additional projects currently in proposal.

  18. Simple ortho- and para-hydroquinones as compounds neuroprotective against oxidative stress in a manner associated with specific transcriptional activation

    SciTech Connect (OSTI)

    Satoh, Takumi Saitoh, Sachie; Hosaka, Manami; Kosaka, Kunio

    2009-02-06

    Electrophilic compounds protect neurons through the activation of the Keap1/Nrf2 pathway and the induction of phase-2 enzymes [T. Satoh, S.A. Lipton, Redox regulation of neuronal survival by electrophilic compounds, Trends Neurosci. 30 (2007) 38-45; T. Satoh, S. Okamoto, J. Cui, Y. Watanabe, K. Furuta, M. Suzuki, K. Tohyama, S.A. Lipton, Activation of the Keap1/Nrf2 pathway for neuroprotection by electrophilic phase II inducers. Proc. Natl. Acad. Sci. USA 103 (2006) 768-773]. Hydroquinone-type electrophilic compounds such as tert-butyl hydroquinone (TBHQ) and carnosic acid (CA) have attracted special attention, because the oxidative conversion of 'hydroquinone' to 'quinone' is essential for the transcriptional activation of the above-mentioned enzymes [T. Satoh, K. Kosaka, K. Itoh, A. Kobayashi, M. Yamamoto, Y. Shimojo, C. Kitajima, J. Cui, J. Kamins, S. Okamoto, T. Shirasawa, S.A. Lipton, Carnosic acid, a catechol-type electrophilic compound, protect neurons both in vitro and in vivo through activation of the Keap1/Nrf2 pathway via S-alkylation of specific cysteine, J. Neurochem. 104 (2008) 1161-1131; A.D. Kraft, D.A. Johnson, J.A. Johnson, Nuclear factor E2-related factor 2-dependent antioxidant response element activation by tert-butylhydroquinone and sulforaphane occurring preferentially in astrocytes conditions neurons against oxidative insult, J. Neurosci. 24 (2004) 1101-1112]. In the present study, we examined the relationship between electrophilicity and the protective effects afforded by electrophilic compounds. Electrophilicity was assessed in terms of the ability of a compound to bind to a cysteine on bovine serum albumin, by which we found that neuroprotective hydroquinones [TBHQ (para-) and CA (ortho-)] had distinctive patterns of cysteine binding compared with other electrophilic compounds. Further, we found that isomers of simple ortho- and para-hydroquinones such as 2-methylhydroquinone (para-) and 4-methyl-catechol (ortho-) [not in abstract] had

  19. Out-of-field organ doses and associated radiogenic risks from para-aortic radiotherapy for testicular seminoma

    SciTech Connect (OSTI)

    Mazonakis, Michalis Berris, Theocharis; Damilakis, John; Varveris, Charalambos; Lyraraki, Efrossyni

    2014-05-15

    Purpose: The aims of this study were to (a) calculate the radiation dose to out-of-field organs from radiotherapy for stage I testicular seminoma and (b) estimate the associated radiogenic risks. Methods: Monte Carlo methodology was employed to model radiation therapy with typical anteroposterior and posteroanterior para-aortic fields on an anthropomorphic phantom simulating an average adult. The radiation dose received by all main and remaining organs that defined by the ICRP publication 103 and excluded from the treatment volume was calculated. The effect of field dimensions on each organ dose was determined. Additional therapy simulations were generated by introducing shielding blocks to protect the kidneys from primary radiation. The gonadal dose was employed to assess the risk of heritable effects for irradiated male patients of reproductive potential. The lifetime attributable risks (LAR) of radiotherapy-induced cancer were estimated using gender- and organ-specific risk coefficients for patient ages of 20, 30, 40, and 50 years old. The risk values were compared with the respective nominal risks. Results: Para-aortic irradiation to 20 Gy resulted in out-of-field organ doses of 5.0538.6 mGy. Blocked field treatment led to a dose change up to 28%. The mean organ dose variation by increasing or decreasing the applied field dimensions was 18.7% 3.9% and 20.8% 4.5%, respectively. The out-of-field photon doses increased the lifetime intrinsic risk of developing thyroid, lung, bladder, prostate, and esophageal cancer by (0.11.4)%, (0.41.1)%, (2.55.4)%, (0.20.4)%, and (6.49.2)%, respectively, depending upon the patient age at exposure and the field size employed. A low risk for heritable effects of less than 0.029% was found compared with the natural incidence of these defects. Conclusions: Testicular cancer survivors are subjected to an increased risk for the induction of bladder and esophageal cancer following para-aortic radiotherapy. The probability for

  20. Communication: Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach

    SciTech Connect (OSTI)

    Hyeon-Deuk, Kim; Ando, Koji

    2014-05-07

    Liquid para-hydrogen (p-H{sub 2}) is a typical quantum liquid which exhibits strong nuclear quantum effects (NQEs) and thus anomalous static and dynamic properties. We propose a real-time simulation method of wave packet (WP) molecular dynamics (MD) based on non-empirical intra- and inter-molecular interactions of non-spherical hydrogen molecules, and apply it to condensed-phase p-H{sub 2}. The NQEs, such as WP delocalization and zero-point energy, are taken into account without perturbative expansion of prepared model potential functions but with explicit interactions between nuclear and electron WPs. The developed MD simulation for 100 ps with 1200 hydrogen molecules is realized at feasible computational cost, by which basic experimental properties of p-H{sub 2} liquid such as radial distribution functions, self-diffusion coefficients, and shear viscosities are all well reproduced.

  1. Refinement of the experimental dynamic structure factor for liquid para-hydrogen and ortho-deuterium using semi-classical quantum simulation

    SciTech Connect (OSTI)

    Smith, Kyle K. G. Rossky, Peter J.; Poulsen, Jens Aage; Cunsolo, A.

    2014-01-21

    The dynamic structure factor of liquid para-hydrogen and ortho-deuterium in corresponding thermodynamic states (T = 20.0?K, n = 21.24?nm{sup ?3}) and (T = 23.0?K, n = 24.61?nm{sup ?3}), respectively, has been computed by both the Feynman-Kleinert linearized path-integral (FK-LPI) and Ring-Polymer Molecular Dynamics (RPMD) methods and compared with Inelastic X Ray Scattering spectra. The combined use of computational and experimental methods enabled us to reduce experimental uncertainties in the determination of the true sample spectrum. Furthermore, the refined experimental spectrum of para-hydrogen and ortho-deuterium is consistently reproduced by both FK-LPI and RPMD results at momentum transfers lower than 12.8?nm{sup ?1}. At larger momentum transfers the FK-LPI results agree with experiment much better for ortho-deuterium than for para-hydrogen. More specifically we found that for k ? 20.0 nm{sup ?1} para-hydrogen provides a test case for improved approximations to quantum dynamics.

  2. Application of a New Ensemble Conserving Quantum Dynamics Simulation Algorithm to Liquid para-Hydrogen and ortho-Deuterium

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Smith, Kyle K.G.; Poulsen, Jens Aage; Nyman, Gunnar; Cunsolo, Alessandro; Rossky, Peter J.

    2015-06-30

    Here, we apply the Feynman-Kleinert Quasi-Classical Wigner (FK-QCW) method developed in our previous work [Smith et al., J. Chem. Phys. 142, 244112 (2015)] for the determination of the dynamic structure factor of liquid para-hydrogen and ortho-deuterium at state points of (T = 20.0 K, n = 21.24 nm-3) and (T = 23.0 K, n = 24.61 nm-3), respectively. When applied to this challenging system, it is shown that this new FK-QCW method consistently reproduces the experimental dynamic structure factor reported by Smith et al. [J. Chem. Phys. 140, 034501 (2014)] for all momentum transfers considered. Moreover, this shows that FK-QCWmore » provides a substantial improvement over the Feynman-Kleinert linearized path-integral method, in which purely classical dynamics are used. Furthermore, for small momentum transfers, it is shown that FK-QCW provides nearly the same results as ring-polymer molecular dynamics (RPMD), thus suggesting that FK-QCW provides a potentially more appealing algorithm than RPMD since it is not formally limited to correlation functions involving linear operators.« less

  3. Para-hydrogen and helium cluster size distributions in free jet expansions based on Smoluchowski theory with kernel scaling

    SciTech Connect (OSTI)

    Kornilov, Oleg; Toennies, J. Peter

    2015-02-21

    The size distribution of para-H{sub 2} (pH{sub 2}) clusters produced in free jet expansions at a source temperature of T{sub 0} = 29.5 K and pressures of P{sub 0} = 0.91.96 bars is reported and analyzed according to a cluster growth model based on the Smoluchowski theory with kernel scaling. Good overall agreement is found between the measured and predicted, N{sub k} = A?k{sup a} e{sup ?bk}, shape of the distribution. The fit yields values for A and b for values of a derived from simple collision models. The small remaining deviations between measured abundances and theory imply a (pH{sub 2}){sub k} magic number cluster of k = 13 as has been observed previously by Raman spectroscopy. The predicted linear dependence of b{sup ?(a+1)} on source gas pressure was verified and used to determine the value of the basic effective agglomeration reaction rate constant. A comparison of the corresponding effective growth cross sections ?{sub 11} with results from a similar analysis of He cluster size distributions indicates that the latter are much larger by a factor 6-10. An analysis of the three body recombination rates, the geometric sizes and the fact that the He clusters are liquid independent of their size can explain the larger cross sections found for He.

  4. Dosimetric Predictors of Duodenal Toxicity After Intensity Modulated Radiation Therapy for Treatment of the Para-aortic Nodes in Gynecologic Cancer

    SciTech Connect (OSTI)

    Verma, Jonathan [Department of Radiation Oncology, University of Miami Miller School of Medicine, Miami, Florida (United States); Sulman, Erik P.; Jhingran, Anuja [Department of Radiation Oncology, The University of Texas MD Anderson Cancer Center, Houston, Texas (United States); Tucker, Susan L. [Department of Bioinformatics and Computational Biology, The University of Texas MD Anderson Cancer Center, Houston, Texas (United States); Rauch, Gaiane M. [Department of Radiology, The University of Texas MD Anderson Cancer Center, Houston, Texas (United States); Eifel, Patricia J. [Department of Radiation Oncology, The University of Texas MD Anderson Cancer Center, Houston, Texas (United States); Klopp, Ann H., E-mail: aklopp@mdanderson.org [Department of Radiation Oncology, The University of Texas MD Anderson Cancer Center, Houston, Texas (United States)

    2014-02-01

    Purpose: To determine the incidence of duodenal toxicity in patients receiving intensity modulated radiation therapy (IMRT) for treatment of para-aortic nodes and to identify dosimetric parameters predictive of late duodenal toxicity. Methods and Materials: We identified 105 eligible patients with gynecologic malignancies who were treated with IMRT for gross metastatic disease in the para-aortic nodes from January 1, 2005, through December 31, 2009. Patients were treated to a nodal clinical target volume to 45 to 50.4 Gy with a boost to 60 to 66 Gy. The duodenum was contoured, and dosimetric data were exported for analysis. Duodenal toxicity was scored according to Radiation Therapy Oncology Group criteria. Univariate Cox proportional hazards analysis and recursive partitioning analysis were used to determine associations between dosimetric variables and time to toxicity and to identify the optimal threshold that separated patients according to risk of toxicity. Results: Nine of the 105 patients experienced grade 2 to grade 5 duodenal toxicity, confirmed by endoscopy in all cases. The 3-year actuarial rate of any duodenal toxicity was 11.7%. A larger volume of the duodenum receiving 55 Gy (V55) was associated with higher rates of duodenal toxicity. The 3-year actuarial rates of duodenal toxicity with V55 above and below 15 cm{sup 3} were 48.6% and 7.4%, respectively (P<.01). In Cox univariate analysis of dosimetric variables, V55 was associated with duodenal toxicity (P=.029). In recursive partitioning analysis, V55 less than 13.94% segregated all patients with duodenal toxicity. Conclusions: Dose-escalated IMRT can safely and effectively treat para-aortic nodal disease in gynecologic malignancies, provided that care is taken to limit the dose to the duodenum to reduce the risk of late duodenal toxicity. Limiting V55 to below 15 cm{sup 3} may reduce the risk of duodenal complications. In cases where the treatment cannot be delivered within these constraints

  5. Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen

    SciTech Connect (OSTI)

    Miller, William; Liu, Jian; Miller, William H.

    2008-03-15

    The linearized approximation to the semiclassical initial value representation (LSC-IVR) is used to calculate time correlation functions relevant to the incoherent dynamic structure factor for inelastic neutron scattering from liquid para-hydrogen at 14 K. Various time correlations functions were used which, if evaluated exactly, would give identical results, but they do not because the LSC-IVR is approximate. Some of the correlation functions involve only linear operators, and others involve non-linear operators. The consistency of the results obtained with the various time correlation functions thus provides a useful test of the accuracy of the LSC-IVR approximation and its ability to treat correlation functions involving both linear and nonlinear operators in realistic anharmonic systems. The good agreement of the results obtained from different correlation functions, their excellent behavior in the spectral moment tests based on the exact moment constraints, and their semi-quantitative agreement with the inelastic neutron scattering experimental data all suggest that the LSC-IVR is indeed a good short-time approximation for quantum mechanical correlation functions.

  6. Photoinduced quantum dynamics of ortho- and para-fulvene: Hindered photoisomerization due to mode selective fast radiationless decay via a conical intersection

    SciTech Connect (OSTI)

    Alfalah, S.; Deeb, O.; Belz, S.; Leibscher, M.; Manz, J.; Zilberg, S.

    2009-03-28

    In this study, we investigate the photoinduced nonadiabatic dynamics of para- and ortho-fulvene by a combination of quantum chemical ab initio calculations and quantum dynamical simulations. We explore the competition between two different pathways, the photoisomerization and radiationless decay via a conical intersection (CI) at planar configuration. For this purpose, we extend a previous two-dimensional model which included the molecular torsion and the antisymmetric stretch as a coupling mode [Grohmann et al., Chem. Phys. 338, 252 (2007)] to a three-dimensional model, taking into account also the symmetric stretch as additional vibrational mode. Quantum dynamical simulations show that upon excitation with a single short laser pulse, the mode selective motion along the symmetric stretch drives the system to the CI, followed by radiationless decay before photoisomerization of fulvene can take place, thus confirming previous semiclassical calculations [Bearpark et al., J. Am. Chem. Soc. 118, 5253 (1996)]. Moreover, we show that the competition between photoisomerization and radiationless decay at a planar geometry depends on the nonadiabatic coupling strength.

  7. Infrared identification of the {sigma}-complex of Cl-C{sub 6}H{sub 6} in the reaction of chlorine atom and benzene in solid para-hydrogen

    SciTech Connect (OSTI)

    Bahou, Mohammed; Witek, Henryk; Lee, Yuan-Pern

    2013-02-21

    The reaction of a chlorine atom with benzene (C{sub 6}H{sub 6}) is important in organic chemistry, especially in site-selective chlorination reactions, but its product has been a subject of debate for five decades. Previous experimental and theoretical studies provide no concrete conclusion on whether the product is a {pi}- or {sigma}-form of the Cl-C{sub 6}H{sub 6} complex. We took advantage of the diminished cage effect of para-hydrogen (p-H{sub 2}) to produce Cl in situ to react with C{sub 6}H{sub 6} (or C{sub 6}D{sub 6}) upon photolysis of a Cl{sub 2}/C{sub 6}H{sub 6} (or C{sub 6}D{sub 6})/p-H{sub 2} matrix at 3.2 K. The infrared spectrum, showing intense lines at 1430.5, 833.6, 719.8, 617.0, and 577.4 cm{sup -1}, and several weaker ones for Cl-C{sub 6}H{sub 6}, and the deuterium shifts of observed new lines unambiguously indicate that the product is a 6-chlorocyclohexadienyl radical, i.e., the {sigma}-complex of Cl-C{sub 6}H{sub 6}. Observation of the {sigma}-complex rather than the {pi}-complex indicates that the {sigma}-complex is more stable in solid p-H{sub 2} at 3.2 K. The spectral information is crucial for further investigations of the Cl + C{sub 6}H{sub 6} reaction either in the gaseous or solution phase.

  8. Infrared absorption of trans-1-chloromethylallyl and trans-1-methylallyl radicals produced in photochemical reactions of trans-1,3-butadiene and C Script-Small-L {sub 2} in solid para-hydrogen

    SciTech Connect (OSTI)

    Bahou, Mohammed; Wu, Jen-Yu; Tanaka, Keiichi; Lee, Yuan-Pern

    2012-08-28

    The reactions of chlorine and hydrogen atoms with trans-1,3-butadiene in solid para-hydrogen (p-H{sub 2}) were investigated with infrared (IR) absorption spectra. When a p-H{sub 2} matrix containing C Script-Small-L {sub 2} and trans-1,3-butadiene was irradiated with ultraviolet light at 365 nm, intense lines at 650.3, 809.0, 962.2, 1240.6 cm{sup -1}, and several weaker ones due to the trans-1-chloromethylallyl radical, Bullet (CH{sub 2}CHCH)CH{sub 2}C Script-Small-L , appeared. Observed wavenumbers and relative intensities agree with the anharmonic vibrational wavenumbers and IR intensities predicted with the B3PW91/6-311++g(2d, 2p) method. That the C Script-Small-L atom adds primarily to the terminal carbon atom of trans-1,3-butadiene is in agreement with the path of minimum energy predicted theoretically, but in contrast to the reaction of C Script-Small-L + propene in solid p-H{sub 2}[J. Amicangelo and Y.-P. Lee, J. Phys. Chem. Lett. 1, 2956 (2010)] in which the addition of C Script-Small-L to the central C atom is favored, likely through steric effects in a p-H{sub 2} matrix. A second set of lines, intense at 781.6, 957.9, 1433.6, 2968.8, 3023.5, 3107.3 cm{sup -1}, were observed when the UV-irradiated C Script-Small-L {sub 2}/trans-1,3-butadiene/p-H{sub 2} matrix was further irradiated with IR light from a SiC source. These lines are assigned to the trans-1-methylallyl radical, Bullet (CH{sub 2}CHCH)CH{sub 3}, produced from reaction of 1,3-butadiene with a H atom resulted from the reaction of C Script-Small-L atoms with solid p-H{sub 2} exposed to IR radiation.

  9. Sistemas Eolicos Pequenos para Generacion de Electricidad: Una guia para consumidores en Nuevo Mexico

    SciTech Connect (OSTI)

    Not Available

    2007-09-01

    This Spanish version of the popular Small Wind Electric Systems: A New Mexico Consumer's Guide provides consumers with information to help them determine whether a small wind electric system can provide all or a portion of the energy they need for their home or business based on their wind resource, energy needs, and economics. Topics include how to make a home more energy efficient, how to choose the correct turbine size, the parts of a wind electric system, how to determine whether enough wind resource exists, how to choose the best site for a turbine, how to connect a system to the utility grid, and whether it's possible to become independent of the utility grid using wind energy. In addition, the cover of the guide contains a list of contacts for more information.

  10. Sistemas Eolicos Pequenos para Generacion de Electricidad; Una guia para consumidores en los EE.UU.

    SciTech Connect (OSTI)

    Not Available

    2007-09-01

    This Spanish version of the popular Small Wind Electric Systems: A U.S. Consumer's Guide provides consumers with information to help them determine whether a small wind electric system can provide all or a portion of the energy they need for their home or business based on their wind resource, energy needs, and economics. Topics include how to make a home more energy efficient, how to choose the correct turbine size, the parts of a wind electric system, how to determine whether enough wind resource exists, how to choose the best site for a turbine, how to connect a system to the utility grid, and whether it's possible to become independent of the utility grid using wind energy. In addition, the cover of the guide contains a list of contacts for more information.

  11. Centro de Energas Renovables (CER) en espaol | Open Energy...

    Open Energy Info (EERE)

    de barreras en la materializacin de proyectos. Promover y desarrollar una red de convenios y vnculos con centros e instituciones, a nivel nacional e internacional,...

  12. PROGRAMA DE IGUALDAD DE ACCESO PARA PUERTO RICO: Recursos de...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    MEDLINE es la base de datos bibliogrficos principal de la Biblioteca Nacional de Medicina (NLM). Esta herramienta de bsqueda del Web cubre las ramas de medicina,...

  13. Analyzing and Visualizing Cosmological Simulations with ParaView...

    Office of Scientific and Technical Information (OSTI)

    Therefore, the development of very efficient analysis tools combining qualitative and ... Research Org: Oak Ridge National Laboratory (ORNL) Sponsoring Org: ORNL work for others ...

  14. Vehicle Technologies Office Merit Review 2016: ParaChoice Model

    Office of Energy Efficiency and Renewable Energy (EERE)

    Presentation given by Sandia National Laboratory (SNL) at the 2016 DOE Vehicle Technologies Office and Hydrogen and Fuel Cells Program Annual Merit Review and Peer Evaluation Meeting about Analysis

  15. Ultrascale visualization capabilities for the ParaView/VTK framework

    Energy Science and Technology Software Center (OSTI)

    2009-06-09

    The software is a set of technologies developed by the SciDAC Institute for Ultrascale Visualization in order to address the visualization needs for petascale computing and beyond. These technologies include improved I/O performance, simulation co-processing, advanced rendering capabilities, and specialized visualization techniques developed for SciDAC applications.

  16. Modelos para evaluar y dimensionar proyectos de ERNC | Open Energy...

    Open Energy Info (EERE)

    consiguiente ahorro que trae la instalacin de un sistema fotovoltaico conectado a la red. El software realiza simulaciones horarias de generacin de electricidad que permiten...

  17. ParaView Red Blood Cell Tutorial | Argonne Leadership Computing...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    The examples can easily be run on a laptop, using the example data set provided. Tour of ... The data is available for download here (27MB compressed, 39MB uncompressed): Data set ...

  18. ParaView on Tukey | Argonne Leadership Computing Facility

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    to a running pvserver, you need to know the host (and port) where the server is listening. This will be the head node of the job. There are several ways to do this, but...

  19. Introduccion de nuevos servicios para el Publico Portuguese e

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Cray's Cascade Program John Levesque CTO Office Director - Cray Supercomputing Center of Excellence Preliminary Information Copyright 2006 Cray Inc. 3 High Productivity Computing Systems Goals:  Provide a new generation of economically viable high productivity computing systems for the national security and industrial user community (2007 - 2010) Impact:  Performance (efficiency): critical national security applications by a factor of 10X to 40X  Productivity (time-to-solution) 

  20. Apoyando La Energia Sostenible Para Todos (Spanish Fact Sheet)

    SciTech Connect (OSTI)

    Not Available

    2012-06-01

    The Clean Energy Solutions Center, an initiative of the Clean Energy Ministerial and UN-Energy, helps governments design and adopt policies and programs that support the deployment of transformational low-carbon technologies. The Solutions Center serves as a first-stop clearinghouse of clean energy policy reports, data, and tools and provides expert assistance and peer-to-peer learning forums. This factsheet highlights key Solutions Center offerings, including 'ask an expert' assistance on clean energy policy matters, training and peer learning, and technical resources for policy makers worldwide.

  1. Sistemas Eólicos Pequeños para Generación de Electricidad: Una guia para consumidores en Nuevo México

    SciTech Connect (OSTI)

    Not Available

    2005-10-01

    This Spanish version of the popular Small Wind Electric Systems: A New Mexico Consumer's Guide provides consumers with information to help them determine whether a small wind electric system can provide all or a portion of the energy they need for their home or business based on their wind resource, energy needs, and economics. Topics include how to make a home more energy efficient, how to choose the correct turbine size, the parts of a wind electric system, how to determine whether enough wind resource exists, how to choose the best site for a turbine, how to connect a system to the utility grid, and whether it's possible to become independent of the utility grid using wind energy. In addition, the cover of the guide contains a list of contacts for more information.

  2. Measurement of the angular distribution of the electron from W {r_arrow} e = {nu} decay, in p{anti p} at {radical}s = 1.8 TeV, as function of P{sub T}{sup W}; Medida de la distribucion angular del electron de W en e + neutrino en p{anti p} a 1.8 TeV

    SciTech Connect (OSTI)

    Ramos, M.I.M.

    1996-10-07

    The goal of this work was to study the behavior of the angular distribution of the electron form the decay of the W boson in a specific rest-frame of the W, the Collins-Soper frame. This thesis consists of four major divisions, each dealing with closely related themes: (a) Physics Background, (b) Description of the Hardware and General Software Tools, (c) Description of the Analysis and Specific Tools, and (d) Results and Conclusions. Each division is comprised of one or more chapters and each chapter is divided into sections and subsections.

  3. Vehicle Technologies Office Merit Review 2014: ParaChoice: Parametric Vehicle Choice Modeling

    Broader source: Energy.gov [DOE]

    Presentation given by Sandia National Laboratories at 2014 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about parametric...

  4. Servicios del Centro de Soluciones Para la Energia Limpia (Fact Sheet)

    SciTech Connect (OSTI)

    Not Available

    2014-05-01

    This is the Spanish translation of the Clean Energy Solutions Center Services fact sheet. The Clean Energy Solutions Center (Solutions Center) helps governments, advisors and analysts create policies and programs that advance the deployment of clean energy technologies. The Solutions Center partners with international organizations to provide online training, expert assistance, and technical resources on clean energy policy.

  5. Status of ParaDyn: DYNA3D for parallel computing

    SciTech Connect (OSTI)

    Goudreau, G.L.; Hoover, C.G.; DeGrout, A.J.; Raboin, P.J.

    1996-04-17

    The evolution of DYNA3D from a vector supercomputer code into a parallel code is reviewed. Current status and target applications, especially those of interest to the Department of Defense.

  6. Barotrauma em peixes em usinas hidrelétricas: ferramentas para o estudo

    SciTech Connect (OSTI)

    Do Vale Beirao, Bernardo; Castelo Branco Marciano, Natlia; de Souza Dias, Luma; Carvalho Falco, Ricardo; Wander Dias, Edson; Leite Fabrino, Daniela; Barreira Martinez, Carlos; Martins Da Silva, Luiz Gustavo; Walker, Ricardo W.; Brown, Richard S.; Deng, Zhiqun

    2015-09-30

    The main source of electric power generation in Brazil comes from hydropower plants, nevertheless, the installed power is expected to raise 56.8%, reaching a total of 116,000 MW at the year 2020. The increase at the hydroelectric sector will be responsible for a series of fish community impacts. One of the impacts over the fish community is related to fish kills due to downstream passage through turbines or fish entrance at the draft tube from the tailrace. Usually when there is a maneuver and the turbine stops, fish get attracted and enter the draft tube and, just as the downstream passage through a turbine, when the turbine starts, a rapid decompression occurs and can cause barotrauma. When such events happen, according to Boyle’s law (P1V1=P2V2), swim bladder volume expands at the same rate that the pressure decreases, which can lead to the organ’s rupture.

  7. I D A E Instituto para la Diversificacion y Ahorro de la Energia...

    Open Energy Info (EERE)

    and technical counselling, as well as project financing for technological innovation and or a replicable kind. The Institute also develops an intense international...

  8. One Month, Two Reasons to Celebrate the Hispanic Energy Community | Un Mes, Dos Razones Para Celebrar la Comunidad Hispana en Energía

    Broader source: Energy.gov [DOE]

    As one of the nation’s largest ethnic minority groups, Hispanics can play a major role in America’s energy future. To empower these future leaders, the Energy Department provides resources that help Spanish-speaking families, teachers, and students learn about energy.

  9. Employment-generating projects for the energy and minerals sectors of Honduras. Proyectos generadores de empleos para los sectores energetico y minero de Honduras

    SciTech Connect (OSTI)

    Frank, J.A.

    1988-12-01

    A mission to Honduras invited by the Government of Honduras and sponsored by the Organization of American States addressed the generation of employment in various areas of interest to the country. The mission was made up of experts from numerous countries and international agencies. In the energy sector, the mission recommended consolidating the sector under a coordinating body; carrying out projects to promote reforestation, tree farms, and rational forest utilization; encouraging industrial energy conservation; developing alternative energy sources; and promoting rural electrification and expansion of the electrical grid. In the mining sector, the mission supported promotion and technical assistance for small gold-leaching and placer operations, the national mineral inventory, detailed exploration of promising sites, and the development of a mining school. 13 refs., 7 tabs.

  10. Conocimiento de Energía: Principios Esenciales y Conceptos Fundamentales para la Educación de Energía

    SciTech Connect (OSTI)

    2014-06-01

    This is the Spanish version of our Energy Literacy guidebook. Esta guía presenta conceptos de energía que, cuando se entienden y se aplican, ayudan a individuos y a comunidades a tomar decisiones sobre la energía con conocimiento de causa. No es un currículo sino que ofrece un marco sobre el cual puede basarse un plan de estudios. La guía se dirige a cualquier persona que participe en la educación de energía.

  11. Report on the CEPA activities [Consorcio Educativo para la Proteccion Ambiental/Educational Consortium for Environmental Preservation] [Final report of activities from 1998 to 2002

    SciTech Connect (OSTI)

    Cruz, Miriam

    2003-02-01

    This report compiles the instances of scientific, educational, and institutional cooperation on environmental issues and other activities in which CEPA was engaged during the past five years, and includes several annual reports and meeting summaries. CEPA is a collaborative international consortium that brings together higher education institutions with governmental agencies, research laboratories, and private sector entities. CEPA's mission is to strengthen the technical, professional, and educational environmental infrastructure in the United States and Latin America. The CEPA program includes curriculum development, student exchange, faculty development, and creation of educational materials, joint research, and other cooperative activities. CEPA's goals are accomplished by actively working with Hispanic-serving institutions of higher education in the United States, in collaboration with institutions of higher education in Latin America and other Consortium members to deliver competitive environmental programs.

  12. Manual for ERLE (Energy-Related Laboratory Equipment). Instructions and information for institutions of higher learning concerning used energy-related laboratory equipment grants; Manual para ERLE [Equipo de Laboratorio Relacionado con la Energia]. Instrucciones e informacion para instituciones de educacion superior sobre subvenciones de equipo de laboratorio usado relacionado con la energia

    SciTech Connect (OSTI)

    Not Available

    1994-10-01

    This is a listing of energy related equipment available through the Energy-Related Laboratory Equipment Grant Program which grants used equipment to institutions of higher education for energy-related research. Information included is an overview of the program, how to apply for a grant of equipment, eligibility requirements, types of equipment available, and the costs for the institution.

  13. Ayuda:Pginas protegidas | Open Energy Information

    Open Energy Info (EERE)

    sysop pueden dar carcter de protegida a una pgina, o en su defecto, quitar este estado para levantar la restriccin. Existen varias razones para justificar la proteccin...

  14. BID | Open Energy Information

    Open Energy Info (EERE)

    sostenible y respetuosa con el clima. Fundado en 1959, somos la mayor fuente de financiamiento para el desarrollo de Amrica Latina y el Caribe, con un slido compromiso para...

  15. Albany, OR * Anchorage, AK * Morgantown, WV * Pittsburgh, PA...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    quantifiable and relevant para- meters, while leaving the sample available for further testing. Facilities Medical CT Scanner Core-scale Characterization and Fluid Flow The...

  16. Vehiculos de combustible flexible: brindando opciones en combustible...

    Alternative Fuels and Advanced Vehicles Data Center [Office of Energy Efficiency and Renewable Energy (EERE)]

    actualizada para convertidores de combustible alternativo de la EPA en su sitio web, www.epa.govotaq certdearmfrcisd0602.pdf. El E85 afecta el desempeo del...

  17. Centro de Energas Renovables (CER) | Open Energy Information

    Open Energy Info (EERE)

    para invertir en energas renovables En septiembre Ernst &38; Young lanz el Renewable energy country attractiveness index - 2015, que posiciona a Chile en el nmero...

  18. --No Title--

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    properties. Carbon nanoclusters produced by high-repetition-rate laser ablation of graphite and glassy carbon, which is typical diamagnetic material, exhibits para- and...

  19. Untitled Document

    Open Energy Info (EERE)

    comunidade cientfica e empregado na produo de mapas de irradiao solar para a Europa (Beyer et al., 1996; Cano et al., 1986). No presente documento so apresentados...

  20. CSE Solar Energy | Open Energy Information

    Open Energy Info (EERE)

    CSE Solar Energy Jump to: navigation, search Logo: CSE Solar Energy Name: CSE Solar Energy Abbreviation: CSE Solar Energy Address: rua belem do para Place: Campinas, So Paulo...

  1. ORISE Resources: Puerto Rico Equal Access Program

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Puerto Rico Equal Access Program: Programa de Igualdad de Acceso para Puerto Rico: Recursos de Informacin del VIHSIDA de la Biblioteca Nacional de Medicina Workbook The Oak...

  2. Communication: Quantum molecular dynamics simulation of liquid...

    Office of Scientific and Technical Information (OSTI)

    Communication: Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach Citation Details In-Document Search Title: Communication:...

  3. Antonio Ruette Agroindustrial Ltda | Open Energy Information

    Open Energy Info (EERE)

    Ruette Agroindustrial Ltda Jump to: navigation, search Name: Antonio Ruette Agroindustrial Ltda Place: Para-so, Sao Paulo, Brazil Zip: 15825-000 Product: Sao Paulo-based...

  4. ACM Biotech | Open Energy Information

    Open Energy Info (EERE)

    Biotech Jump to: navigation, search Name: ACM Biotech Place: Bavaria, Germany Product: German company developing palm oill plantations in Para, Brazil. References: ACM Biotech1...

  5. NORTH AMERICAN ISO 50001/SEP PILOT PROGRAM INFORMATIONAL WEBINAR...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    energy agencies in Canada and Mexico, National Resources Canada and Comisin Nacional para el Uso Eficiente de la Energa (National Commission for the Efficient Use of Energy). ...

  6. Energa Elica | Open Energy Information

    Open Energy Info (EERE)

    Elica Jump to: navigation, search Energa Elica en Latinoamrica Este mapa muestra la capacidad instalada en MW, para cada pas de Latinomerica. La informacin fue...

  7. Ayuda:Subpginas | Open Energy Information

    Open Energy Info (EERE)

    organizar pginas por medio de categoras, elemento mucho ms adecuado para crear una red jerrquica de informacin. Vase tambin Meta:Help:LinkSubpage feature...

  8. Gateway:Amrica Latina/Financiamiento | Open Energy Information

    Open Energy Info (EERE)

    sitio web provee publicaciones, una base de datos gratis de prestamistas en lnea, una red de alianza para intercambio de buenas prcticas y recursos compartidos, entrenamiento...

  9. Biopalma da Amaz nia | Open Energy Information

    Open Energy Info (EERE)

    da Amaznia Place: Belem, Para, Brazil Product: Brazilian palm oil plantation for food industry developer company. Coordinates: -1.454426, -48.502537 Show Map Loading...

  10. Gateway:Amrica Latina/Diseo de polticas y programas | Open...

    Open Energy Info (EERE)

    para garantizar el desarrollo sostenible, teniendo en cuenta la equidad social, crecimiento econmico, la gobernabilidad y compatibilidad con el ambiente, de acuerdo con los...

  11. Evaluacin del impacto | Open Energy Information

    Open Energy Info (EERE)

    sectores de la economa. Puede ser utilizado para las fuentes de emisin de gases de efecto invernadero tanto del sector elctrico como de los otros sectores. Adems puede...

  12. Hydrogen Liquefaction

    Broader source: Energy.gov (indexed) [DOE]

    Equilibrium Liquid Hydrogen is 0.2% Ortho, 99.8% Para 3 Liquid Supply North America ... Forecourt: attributes & challenges (NFPA-55) Energy & Capital: LH2 will ...

  13. Microsoft Word - EOD final final report.doc

    Office of Scientific and Technical Information (OSTI)

    ... phenolic group) present at the para position relative to the propane side chain. ... provided a suitable leaving group exists at the - position of the propane side chain. ...

  14. U.S. Department of Energy U.S. Energy...

    Gasoline and Diesel Fuel Update (EIA)

    ...intercity bus transportation OTHS Other shuttle service PARA Paratransit (a.k.a. demand response) PERS Personal transportation RENT Daily or short-term rental STUD Student ...

  15. mira_bootcamp_May2014_vis_slides.pptx

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    across processes, read in parallel 23 Movie Making VisItParaView: save animation can save animation file can save individual images I tend to do...

  16. Ayuda:Registro de Cambios | Open Energy Information

    Open Energy Info (EERE)

    la edicin. Vista Mejorada Si se encuentra conectado al sitio y se tiene habilitado Javascript, se podr probar la vista "mejorada". Para acceder a esto simplemente dirjase a...

  17. Ayuda:Eliminar una pgina | Open Energy Information

    Open Energy Info (EERE)

    La pgina est obsoleta. En este caso se requiere reescribir las oraciones en tiempo pasado para convertir la pgina en un registro de historial. Otra opcin es...

  18. Application Deadline Extended to Jan. 8, 2016: Opportunity from...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    ... energy agencies in Canada and Mexico, National Resources Canada and Comisin Nacional para el Uso Eficiente de la Energa (National Commission for the Efficient Use of Energy). ...

  19. Slide 1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    chemicals and transportation fuels from lignocellulosic biomass. DMF has a high octane number and is the precursor to green para-xylene. CTH enables selective...

  20. La energia geotermica en la actualidad: Geothermal Today (Spanish version - 2003)

    SciTech Connect (OSTI)

    2003-09-01

    Por encargo del Secretario Abraham, la Oficina de Eficiencia Energética y Energía Renovable suministra el liderazgo a nivel nacional para impulsar las tecnologías de eficiencia energética y energía renovables, para saltar por encima de las limitaciones del status quo, y para alcanzar beneficios ambientales notables. El Programa de Tecnologías Geotérmicas, parte crítica de nuestro esfuerzo conjunto, está avanzando a grandes zancadas para aumentar la viabilidad y el despliegue de electricidad ...

  1. Biotins Energia | Open Energy Information

    Open Energy Info (EERE)

    Biotins Energia Jump to: navigation, search Name: Biotins Energia Place: Para-so do Tocantins, Tocantins, Brazil Zip: 77600-000 Product: Brazil based biodiesel producer, with...

  2. Conocimiento de Energia

    Broader source: Energy.gov [DOE]

    Obtenga una copia gratis de Conocimiento de Energía -– una guía para la enseñanza de energía –- o escríbanos a energyliteracy@ee.doe.gov para obtener folletos gratis por correo.

  3. Bioelectrochemical Integration of Waste Heat Recovery, Waste-to-Energy

    Broader source: Energy.gov (indexed) [DOE]

    a Folleto para colorear y de actividades 1 ¿Qué es bioenergía y de dónde proviene? ? Bioenergía es un tipo de energía renovable que se deriva de la biomasa para generar calor, electricidad, productos renovables y combustibles líquidos para el transporte. 2 Biocombustibles provienen de la biomasa (plantas-árboles) y desechos Pacas Rastrojo de maíz Pastos altos Trocitos de madera D E SEC H O S Algas 2 3 BIOMASA Combustible Etanol Biodiésel Combustible de aviones Diésel Gasolina

  4. Biocombustibles

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    a Folleto para colorear y de actividades 1 ¿Qué es bioenergía y de dónde proviene? ? Bioenergía es un tipo de energía renovable que se deriva de la biomasa para generar calor, electricidad, productos renovables y combustibles líquidos para el transporte. 2 Biocombustibles provienen de la biomasa (plantas-árboles) y desechos Pacas Rastrojo de maíz Pastos altos Trocitos de madera D E SEC H O S Algas 2 3 BIOMASA Combustible Etanol Biodiésel Combustible de aviones Diésel Gasolina

  5. Freedom of Information Act

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    RECEiVED ISY BPA FOLk OFFICE TillS DATE - iia(j DUE DATE: LOG zOf c4f9 F Lsa Este mensaie es para uso exciusivo de su destinatario intencional. Cualquier uso de la...

  6. Ayuda:Categoras | Open Energy Information

    Open Energy Info (EERE)

    modificar el ttulo de la pgina visible en la categora. Crear una categora El proceso de creacin de categoras es el mismo que se utiliza para crear pginas wiki...

  7. Tesis LT.PDF

    Open Energy Info (EERE)

    es muy deficiente, pues esta vara mucho por zonas, en dependencia de la nubosidad. Una red de estaciones para caracterizar el rgimen de radiacin solar en todo el pas...

  8. Gateway:Amrica Latina/Aprender ms sobre las ERNC | Open Energy...

    Open Energy Info (EERE)

    search En esta seccin encontrar una seleccin de webcasts disponibles en la red, para aprender ms de cada etapa de la cadena de valor de un proyecto de ERNC. Etapas...

  9. Accident Investigations

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    1995-09-29

    Cancels Para. 1 Thru 5, 6A(1) Thru (10), Both 6F (1) Thru (8) and the second misnumbered 6F, and chaps. I and II of DOE 5484.1.

  10. E-Verify If you have the Right to Work Poster (English)

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    SI USTED TIENE DERECHO A TRABAJAR, no deje que nadie se lo quite. Si tiene derecho a trabajar legalmente en los Estados Unidos, existen leyes para protegerlo contra la discrim-...

  11. Job Safety and Health Poster Spanish | Department of Energy

    Office of Environmental Management (EM)

    Spanish Departamento de Energa (DOE) de Seguridad en el Trabajo y el cartel de la Salud. Programa DOE Order 440.1B de Proteccin del Trabajador para DOE (Incluyendo la...

  12. STEP Brochure (Spanish)

    Energy Savers [EERE]

    porque un hogar con un mejor nivel de energa vale ms para los compradores; y * SALUD, al ayudar a identificar moho, humedad, prdidas de CO, y problemas de calidad de...

  13. Diapositiva 1

    Open Energy Info (EERE)

    se utilizaron los siguientes parmetros en el mdulo de anlisis geoestadstico de ArcGis: Tamao del lag igual a 9000 metros. Para ello se utiliz la regla emprica de que...

  14. Translation--Final Tank Closure and Waste Management Environmental...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ... de Proteccin de Ro P.O. Box 450, Mail Stop H6-60 Richland, WA 99352 TC&WMEIS@saic.com Fax: 509-376-7701 - Telfono: 888-829-6347 Para ver documentos relacionados con el ...

  15. University of Delaware | CCEI Patents

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Patents and Patent Applications Production of Para-xylene by Catalytically Reacting 2,5-Dimethylfuran and Ethylene in a Solvent Dauenhauer, P. J.; Williams, C. L.; Vlachos, D. G.; ...

  16. Worker Protection Management for DOE Federal and Contractor Employees

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    1995-09-30

    Cancels DOE 3790.1B, Except VIII; attach. 2, para. 2C, 2D(2)-(3), 2E(1)-(8), attach. 3, para. 2C, 2D(2)-(3), 2E(1)-(7), of DOE 5480.4; DOE 5480.7A; DOE 5480.8A; DOE 5480.9A; DOE 5480.10; DOE 5480.16A; DOE 5483.1A

  17. General Environmental Protection Program

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    1990-06-29

    To establish environmental protection program requirements, authorities, and responsibilities for Department of Energy (DOE) Operations for assuring compliance with applicable Federal, State and local environmental protection laws and regulations, Executive Orders, and internal Department policies. Cancels DOE O 5480.1A. Para. 2b, 4b, and 4c of Chap. II and para. 2d and 3b of Chap. III canceled by DOE O 231.1.

  18. Seguridad Laboral y Salud Cartel Español

    Broader source: Energy.gov [DOE]

    Departamento de Energía (DOE) de Seguridad en el Trabajo y el cartel de la Salud. Programa DOE Order 440.1B de Protección del Trabajador para DOE (Incluyendo la Administración Nacional de Seguridad Nuclear) Los empleados federales y el Título 10, Código de Regulaciones Federales (CFR), parte 851, Programa de Salud de los Trabajadores y la Seguridad, ambas requieren que un cartel de seguridad y salud de los trabajadores sea publicado en un lugar visible para informar a los empleados de sus derechos y responsabilidades. En el pasado, el DOE ha tenido dos de seguridad y salud del trabajador posters separadas: una para los empleados federales compatible con el orden 440.1B y una segunda para los empleados del contratista consistente con 10 CFR 851. Este cartel sirve como un único cartel DOE tanto Federal y el contratista empleados. El cartel incluye secciones sobre empleados y representantes de los trabajadores los derechos, las responsabilidades, y del Departamento de Energía y del Departamento de Energía de los contratistas empleados responsabilidades. También se incluye un espacio para que los funcionarios para identificar la seguridad y la salud representante local y dónde encontrar información acerca de

  19. Advanced Hydrogen Liquefaction Process

    SciTech Connect (OSTI)

    Schwartz, Joseph; Kromer, Brian; Neu, Ben; Jankowiak, Jerome; Barrett, Philip; Drnevich, Raymond

    2011-09-28

    The project identified and quantified ways to reduce the cost of hydrogen liquefaction, and reduce the cost of hydrogen distribution. The goal was to reduce the power consumption by 20% and then to reduce the capital cost. Optimizing the process, improving process equipment, and improving ortho-para conversion significantly reduced the power consumption of liquefaction, but by less than 20%. Because the efficiency improvement was less than the target, the program was stopped before the capital cost was addressed. These efficiency improvements could provide a benefit to the public to improve the design of future hydrogen liquefiers. The project increased the understanding of hydrogen liquefaction by modeling different processes and thoroughly examining ortho-para separation and conversion. The process modeling provided a benefit to the public because the project incorporated para hydrogen into the process modeling software, so liquefaction processes can be modeled more accurately than using only normal hydrogen. Adding catalyst to the first heat exchanger, a simple method to reduce liquefaction power, was identified, analyzed, and quantified. The demonstrated performance of ortho-para separation is sufficient for at least one identified process concept to show reduced power cost when compared to hydrogen liquefaction processes using conventional ortho-para conversion. The impact of improved ortho-para conversion can be significant because ortho para conversion uses about 20-25% of the total liquefaction power, but performance improvement is necessary to realize a substantial benefit. Most of the energy used in liquefaction is for gas compression. Improvements in hydrogen compression will have a significant impact on overall liquefier efficiency. Improvements to turbines, heat exchangers, and other process equipment will have less impact.

  20. Ahorre Energía

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Ahorre Energía energysaver.gov Consejos sobre el ahorro de dinero y energía en el hogar 3 Ahorre dinero y energía el día de hoy Comience a ahorrar con las cosas que puede hacer hoy mismo, y use una estrategia integral para asegurar que sus inversiones sean óptimas para ahorrar dinero y energía. 4 El consumo de energía de su casa Averigue como su casa usa energía y dónde pierde la mayor parte de su energía, para poder elaborar un plan de ahorro a corto y largo plazo. 7 Fugas de aire y

  1. Conocimiento

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Conocimiento de Energía Principios Esenciales y Conceptos Fundamentales para la Educación de Energía Una Estructura para la Enseñanza de Energía para Alumnos de Todas las Edades estudios sin prescripción alguna de cuándo, dónde y cómo debe presentarse el contenido. El uso previsto de esta guía incluye, pero no se limita a, la educación formal o informal en materia de energía, al desarrollo de normas de educación, al diseño del plan de estudios, al desarrollo de evaluación de

  2. Plug-In Electric Vehicle Handbook for Consumers (Spanish Version) (Brochure), Clean Cities, Energy Efficiency & Renewable Energy (EERE)

    Alternative Fuels and Advanced Vehicles Data Center [Office of Energy Efficiency and Renewable Energy (EERE)]

    Manual del vehículo eléctrico enchufable para consumidores Manual del vehículo eléctrico enchufable para consumidores 2 Aviso legal Este informe fue preparado en el marco de un trabajo patrocinado por una agencia del gobierno de los Estados Unidos. Ni el gobierno de los Estados Unidos ni ninguna de sus agencias, ni ninguno de sus empleados, otorgan ninguna garantía, ya sea expresa o implícita, ni asumen ninguna obligación ni responsabilidad legal por la exactitud, integridad o utilidad de

  3. Fermilab | Visit Fermilab | Colloquium | Committee Members 2014-2015

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Committee Members 2014 - 2015 Member Email Pushpa Bhat – Chair BHAT@FNAL.GOV Barbara Kronkow – Secretary kronkow@fnal.gov Mike Albrow ALBROW@FNAL.GOV Giorgio Ambrosio GIORGIO@FNAL.GOV Lance Cooley LDCOOLEY@FNAL.GOV Patrick Fox PJFOX@FNAL.GOV Doug Glenzinski DOUGLASG@FNAL.GOV Anna Grassellino ANNAG@FNAL.GOV Dan Hooper DHOOPER@FNAL.GOV Patrick Hurh HURH@FNAL.GOV Robert Kephart KEPHART@FNAL.GOV Paul Lebrun LEBRUN@FNAL.GOV Don Lincoln LINCOLN@FNAL.GOV Adam Para PARA@FNAL.GOV Rob Plunkett

  4. Anaerobic dehalogenation of hydroxylated polychlorinated biphenyls by Desulfitobacterium dehalogenans

    SciTech Connect (OSTI)

    Wiegel, J.; Zhang, X.; Wu, Q.

    1999-05-01

    Ten years after reports on the existence of anaerobic dehalogenation of polychlorinated biphenyls (PCBs) in sediment slurries, the authors report here on the rapid reductive dehalogenation of para-hydroxylated PCBs (HO-PCBs), the excreted main metabolites of PCB in mammals, which can exhibit estrogenic and antiestrogenic activities in humans. The anaerobic bacterium Desulfitobacterium dehalogenans completely dehalogenates all flanking chlorines (chlorines in ortho position to the para-hydroxyl group) from congeners such as 3,3{prime},5,5{prime}-tetrachloro-4,4{prime}-dihydroxybiphenyl.

  5. MarmotViz User Guide

    SciTech Connect (OSTI)

    Alexander S. Rattner; Donna Post Guillen; Srinivas Garimella; Alark Joshi

    2012-08-01

    MarmotViz is an illustrative visualization plug-in for ParaView. It is intended for generating enhanced visualizations of time-varying datasets on unstructured connected meshes. A detailed description of the implemented algorithms and program structure can be found in the related document: Generalized framework and algorithms for illustrative visualization of time-varying data on unstructured meshes . This document provides details for compiling/building MarmotViz, using the MarmotViz plug-in in ParaView, and extending the MarmotViz plug-in.

  6. Classification of generalized quantum statistics associated with the exceptional Lie (super)algebras

    SciTech Connect (OSTI)

    Stoilova, N. I.; Jeugt, J. van der

    2007-04-15

    Generalized quantum statistics (GQS) associated with a Lie algebra or Lie superalgebra extends the notion of para-Bose or para-Fermi statistics. Such GQS have been classified for all classical simple Lie algebras and basic classical Lie superalgebras. In the current paper we finalize this classification for all exceptional Lie algebras and superalgebras. Since the definition of GQS is closely related to a certain Z grading of the Lie (super)algebra G, our classification reproduces some known Z gradings of exceptional Lie algebras. For exceptional Lie superalgebras such a classification of Z gradings has not been given before.

  7. Conrad L. Longmire, 1961 | U.S. DOE Office of Science (SC)

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Conocimiento de Energia Conocimiento de Energia Conocimiento de Energia Conocimiento de Energía: Principios Esenciales y Conceptos Fundamentales para la Educación de Energía presenta conceptos de energía que, cuando se entienden y se aplican, ayudan a individuos y a comunidades a tomar decisiones sobre la energía con conocimiento de causa. Descargue una copia gratis de Conocimiento de Energía (en la parte inferior de esta página) o escríbanos a energyliteracy@ee.doe.gov para obtener

  8. Parallel Dislocation Simulator

    Energy Science and Technology Software Center (OSTI)

    2006-10-30

    ParaDiS is software capable of simulating the motion, evolution, and interaction of dislocation networks in single crystals using massively parallel computer architectures. The software is capable of outputting the stress-strain response of a single crystal whose plastic deformation is controlled by the dislocation processes.

  9. Parabosonic string and space-time non-commutativity

    SciTech Connect (OSTI)

    Seridi, M. A.; Belaloui, N.

    2012-06-27

    We investigate the para-quantum extension of the bosonic strings in a non-commutative space-time. We calculate the trilinear relations between the mass-center variables and the modes and we derive the Virasoro algebra where a new anomaly term due to the non-commutativity is obtained.

  10. Paradyn a parallel nonlinear, explicit, three-dimensional finite-element code for solid and structural mechanics user manual

    SciTech Connect (OSTI)

    Hoover, C G; DeGroot, A J; Sherwood, R J

    2000-06-01

    ParaDyn is a parallel version of the DYNA3D computer program, a three-dimensional explicit finite-element program for analyzing the dynamic response of solids and structures. The ParaDyn program has been used as a production tool for over three years for analyzing problems which range in size from a few tens of thousands of elements to between one-million and ten-million elements. ParaDyn runs on parallel computers provided by the Department of Energy Accelerated Strategic Computing Initiative (ASCI) and the Department of Defense High Performance Computing and Modernization Program. Preprocessing and post-processing software utilities and tools are designed to facilitate the generation of partitioned domains for processors on a massively parallel computer and the visualization of both resultant data and boundary data generated in a parallel simulation. This manual provides a brief overview of the parallel implementation; describes techniques for running the ParaDyn program, tools and utilities; and provides examples of parallel simulations.

  11. Metallocene catalyst containing bulky organic group

    DOE Patents [OSTI]

    Marks, T.J.; Ja, L.; Yang, X.

    1996-03-26

    An ionic metallocene catalyst for olefin polymerization which comprises: (1) a cyclopentadienyl-type ligand, a Group IVB transition metal, and alkyl, aryl, or hydride substituents, as a cation, and (2) a weakly coordinating anion comprising boron substituted with halogenated, such as tetrafluoro-aryl substituents preferably containing silylalkyl substitution, such as para-silyl t-butyldimethyl.

  12. Metallocene catalyst containing bulky organic group

    DOE Patents [OSTI]

    Marks, Tobin J.; Ja, Li; Yang, Xinmin

    1996-03-26

    An ionic metallocene catalyst for olefin polymerization which comprises: (1) a cyclopentadienyl-type ligand, a Group IVB transition metal, and alkyl, aryl, or hydride substituents, as a cation, and (2) a weakly coordinating anion comprising boron substituted with halogenated, such as tetra fluoro, aryl substituents preferably containing silylalkyl substitution, such as para-silyl t-butyldimethyl.

  13. Safety Requirements for the Packaging and Transportation of Hazardous Materials, Hazardous Substances, and Hazardous Wastes

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    1985-07-09

    Cancels Chapter 3 of DOE 5480.1A. Canceled by DOE O 460.1 of 9-27-1995 and by DOE N 251.4 & Para. 9c canceled by DOE O 231.1 of 9-30-1995.

  14. Information Security Program

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    1995-09-28

    Establishes an Information Security Program for the protection and control of classified and sensitive information. Cancels DOE 5630.8A, DOE 5639.1, DOE 5639.5, DOE 5639.6A, DOE 5639.7, DOE M 5632.1C-1, Chapter III, Para. 1, 2, and 4-9

  15. Development of quality control procedures for mass produced and released Bactrocera Philippinensis (Diptera: Tephritidae) for sterile insect technique programs

    SciTech Connect (OSTI)

    Resilva, S.; Obra, G.; Zamora, N.; Gaitan, E.

    2007-03-15

    Quality control procedures for Bactrocera philippinensis Drew and Hancock 1994 (Diptera: Tephritidae) used in sterile insect technique (SIT) programs were established in the mass rearing facility at the Philippine Nuclear Research Institute. Basic studies on pupal irradiation, holding/packaging systems, shipping procedures, longevity, sterility studies, and pupal eye color determination in relation to physiological development at different temperature regimes were investigated. These studies will provide baseline data for the development of quality control protocols for an expansion of B. philippinensis field programs with an SIT component in the future. (author) [Spanish] Los procedimientos de control de calidad para Bactrocera philippinensis Drew y Hancock 1994 (Diptera: Tephritidae) usados en programas de la tecnica de insecto esteril (TIE) fueron establecidos en la facilidad de cria en masa del Instituto Filipino de Investigacion Nuclear. Estudios basicos sobre la irradiacion de las pupas, sistemas de almacenaje/empaque, procedimientos del envio, longevidad, estudios de esterilidad y la determinacion del color de ojo de la pupa en relacion con el desarrollo fisiologico en regimenes diferentes de temperatura fueron investigados. Estos estudios proveeran una linea de informacion basica para el desarrollo de protocolos de control de calidad para una expansion de los programas de campo para B. philippinensis con un componente de TIS en el futuro. (author)

  16. Mira Performance Boot Camp 2015 | Argonne Leadership Computing...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Performance Vis - Holger Brunst, Dresden University of Technology 10:00 - 10:30 a.m. TAU Performance System - Sameer Shende, ParaTools, Inc. 10:30 a.m. - 12:00 p.m. Hands-on...

  17. Occupational Safety and Health Program for DOE Contractor Employees at Government-Owned Contractor-Operated Facilities

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    1983-06-22

    Cancels DOE O 5483.1. Canceled by DOE O 440.1 of 9-30-1995 and by DOE N 251.4 & para. 2a, 2b, 2c of Chapter III canceled by DOE O 231.1.

  18. Environmental Compliance Issue Coordination

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    1993-01-07

    To establish the Department of Energy (DOE) requirements for coordination of significant environmental compliance issues to ensure timely development and consistent application of Departmental environmental policy and guidance. Cancels DOE O 5400.2. Para. 5a(2) and 5a(7) canceled by DOE O 231.1.

  19. Operational characteristics of the J-PARC cryogenic hydrogen system for a spallation neutron source

    SciTech Connect (OSTI)

    Tatsumoto, Hideki; Ohtsu, Kiichi; Aso, Tomokazu; Kawakami, Yoshihiko; Teshigawara, Makoto

    2014-01-29

    The J-PARC cryogenic hydrogen system provides supercritical hydrogen with the para-hydrogen concentration of more than 99 % and the temperature of less than 20 K to three moderators so as to provide cold pulsed neutron beams of a higher neutronic performance. Furthermore, the temperature fluctuation of the feed hydrogen stream is required to be within 0.25 K. A stable 300-kW proton beam operation has been carried out since November 2012. The para-hydrogen concentrations were measured during the cool-down process. It is confirmed that para-hydrogen always exists in the equilibrium concentration because of the installation of an ortho-para hydrogen convertor. Propagation characteristics of temperature fluctuation were measured by temporarily changing the heater power under off-beam condition to clarify the effects of a heater control for thermal compensation on the feed temperature fluctuation. The experimental data gave an allowable temperature fluctuation of 1.05 K. It is clarified through a 286-kW and a 524-kW proton beam operations that the heater control would be applicable for the 1-MW proton beam operation by extrapolating from the experimental data.

  20. Quality management systems for fruit fly (Diptera: Tephritidae) sterile insect technique

    SciTech Connect (OSTI)

    Caceres, C.; Robinson, A.; Shelly, T.; Hendrichs, J.

    2007-03-15

    The papers presented in this issue are focused on developing and validating procedures to improve the overall quality of sterile fruit flies for use in area-wide integrated pest management (AW-IPM) programs with a sterile insect technique (SIT) component. The group was coordinated and partially funded by the Joint FAO/IAEA Programme of Nuclear Techniques in Food and Agriculture, International Atomic Energy Agency, Vienna, Austria, under a five-year Coordinated Research Project (CRP) on 'Quality Assurance in Mass-Reared and Released Fruit Flies for Use in SIT Programmes'. Participants in the CRP from 16 countries came from both basic and applied fields of expertise to ensure that appropriate and relevant procedures were developed. A variety of studies was undertaken to develop protocols to assess strain compatibility and to improve colonization procedures and strain management. Specific studies addressed issues related to insect nutrition, irradiation protocols, field dispersal and survival, field cage behavior assessments, and enhancement of mating competitiveness. The main objective was to increase the efficiency of operational fruit fly programs using sterile insects and to reduce their cost. Many of the protocols developed or improved during the CRP will be incorporated into the international quality control manual for sterile tephritid fruit flies, standardizing key components of the production, sterilization, shipment, handling, and release of sterile insects. (author) [Spanish] Los articulos presentados en este numero se enfocan en el desarrollo y la validacion de procedimientos para mejorar la calidad total de moscas de las frutas esteriles para su uso en programas de manejo integrado de plagas en donde la tecnica del insecto esteril (TIE) es uno de los componentes clave. El grupo fue coordinado y parcialmente financiado por la Division Conjunta de Tecnicas Nucleares para la Alimentacion y la Agricultura de la FAO/OIEA, Viena, Austria, por un periodo de

  1. 10502015 SPE_ Memo for Distbution-Call for 2016 Team Members.pdf

    Office of Environmental Management (EM)

    folleto para colorear ENERGÍA HIDRÁULICA ENERGÍA SOLAR TU CASA ENERGÍA GEOTÉRMICA BIOENERGÍA ENERGÍA EÓLICA ¡Forma parte de la nueva generación en energía limpia! ponte en onda Energía limpia puede venir del sol. 2 Energía en el viento puede producir electricidad. Nosotros podemos crear energía con el movimiento del agua. Bioenergía viene de plantas que podemos convertir a combustibles. Leña Trocitos de madera Paja Maíz Pastos Altos Podemos usar energía de la tierra para

  2. SDAV Viz July Progress Update: LANL

    SciTech Connect (OSTI)

    Sewell, Christopher Meyer

    2012-07-30

    SDAV Viz July Progress Update: (1) VPIC (Vector Particle in Cell) Kinetic Plasma Simulation Code - (a) Implemented first version of an in-situ adapter based on Paraview CoProcessing Library, (b) Three pipelines: vtkDataSetMapper, vtkContourFilter, vtkPistonContour, (c) Next, resolve issue at boundaries of processor domains; add more advanced viz/analysis pipelines; (2) Halo finding/merger trees - (a) Summer student Wathsala W. from University of Utah is working on data-parallel halo finder algorithm using PISTON, (b) Timo Bremer (LLNL), Valerio Pascucci (Utah), George Zagaris (Kitware), and LANL people are interested in using merger trees for tracking the evolution of halos in cosmo simulations; discussed possible overlap with work by Salman Habib and Katrin Heitmann (Argonne) during their visit to LANL 7/11; (3) PISTON integration in ParaView - Now available from ParaView github.

  3. Nuclear spin conversion of water inside fullerene cages detected by low-temperature nuclear magnetic resonance

    SciTech Connect (OSTI)

    Mamone, Salvatore Concistr, Maria; Carignani, Elisa; Meier, Benno; Krachmalnicoff, Andrea; Johannessen, Ole G.; Denning, Mark; Carravetta, Marina; Whitby, Richard J.; Levitt, Malcolm H.; Lei, Xuegong; Li, Yongjun; Goh, Kelvin; Horsewill, Anthony J.

    2014-05-21

    The water-endofullerene H{sub 2}O@C{sub 60} provides a unique chemical system in which freely rotating water molecules are confined inside homogeneous and symmetrical carbon cages. The spin conversion between the ortho and para species of the endohedral H{sub 2}O was studied in the solid phase by low-temperature nuclear magnetic resonance. The experimental data are consistent with a second-order kinetics, indicating a bimolecular spin conversion process. Numerical simulations suggest the simultaneous presence of a spin diffusion process allowing neighbouring ortho and para molecules to exchange their angular momenta. Cross-polarization experiments found no evidence that the spin conversion of the endohedral H{sub 2}O molecules is catalysed by {sup 13}C nuclei present in the cages.

  4. 102940_EEREcoloringbook_spanish.indd

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    folleto para colorear ENERGÍA HIDRÁULICA ENERGÍA SOLAR TU CASA ENERGÍA GEOTÉRMICA BIOENERGÍA ENERGÍA EÓLICA ¡Forma parte de la nueva generación en energía limpia! ponte en onda Energía limpia puede venir del sol. 2 Energía en el viento puede producir electricidad. Nosotros podemos crear energía con el movimiento del agua. Bioenergía viene de plantas que podemos convertir a combustibles. Leña Trocitos de madera Paja Maíz Pastos Altos Podemos usar energía de la tierra para

  5. Ahorre Energía | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Ahorre Energía Ahorre Energía Consejos sobre cómo ahorrar dinero y energía en su casa En su propia casa, usted tiene el poder para ahorrar dinero y energía. El ahorro de energía reduce la demanda general de recursos del país para producir energía, y el aumento de eficiencia energética es equivalente a agregar otra fuente de energía limpia a nuestra red de electricidad. Esta guía le muestra lo fácil que es reducir el uso de energía en su casa, y también en los caminos. Estas

  6. Regional

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    3 AÇORIANO ORIENTAL SEGUNDA-FEIRA, 5 DE MARÇO DE 2012 PUB Da Graciosa para a Índia graças à estação atmosférica Carlos está atualmente a trabalhar na estação atmosférica móvel instalada na Índia, a dois mil metros de altitude Estar no lugar certo na hora cer- ta pode mudar radicalmente a vida de uma pessoa. Foi isso que aconteceu ao graciosense Carlos Sousa, de 41 anos, que começou por ser trabalhador daconstrução civil antes de emigrar para os Es- tados Unidos da América. No

  7. Collaboration Topics - Visualization | National Nuclear Security

    National Nuclear Security Administration (NNSA)

    Administration | (NNSA) Visualization This collaboration area focuses on visualization and data analysis and centers on the open source development of the Visualization Toolkit (VTK), which forms the basis of our customized visualization and analysis tools (ParaView, VisIt and LOVE). We are partnering on common VTK needs and working on methods for visualizing and analyzing data on advanced architectures that are memory and I/O constrained. Accomplishments 1) Portions of the CEA visualization

  8. Paraquantum extension of the Wess-Zumino model

    SciTech Connect (OSTI)

    Maghlaoui, L.; Belaloui, N.

    2007-11-20

    A most simple paraextension of the Wess-Zumino model is investigated. As a parabosons-parafermions system, this model forms a field theoretical realization of a supersymmetric Poincare algebra (SPA), where, the parasupercharges satisfy the bilinear commutations relations dictated by these types of systems. The closure of the transformations algebra is established with a bilinear product rule for the fermionic elements. Finally, we verify that these parasupercharges are really the generators of the (para)supersymmetric transformations.

  9. Decision document for the sanitary sewer system interim response action at Rocky Mountain Arsenal. Final report

    SciTech Connect (OSTI)

    Not Available

    1989-03-01

    The Interim Response Action (IRA) for the Sanitary Sewer System at the Rocky Mountain Arsenal (RMA) is being conducted as part of the IRA process for RMA in accordance with the June 5, 1987 report to the court in United States v. Shell Oil Co. and the proposed modified Consent Decree. This IRA project will consist of 'remediation of certain priority portions of the sanitary sewer to minimize the potential pathway of contaminant flow' (para 9.1(j), Consent Decree, 1988).

  10. RAIL ROUTING PRACTICES AND PROPOSED ALTERNATIVES

    Office of Environmental Management (EM)

    on "Strawman" Report: RAIL ROUTING PRACTICES AND PROPOSED ALTERNATIVES Number Section Comment Response RTG-1-AAR SECTION II Safeguards Routing Regulations, Para. 2 The NRC has identified five types of route characteristics that receive special consideration when NRC staff review routes for approval pursuant to 10 CFR 73: (1) routes through highly populated areas; (2) routes that would place the shipment or escort vehicle in a significantly disadvantageous position (for example, tunnels

  11. National Environmental Policy Act Compliance Program

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    1992-11-10

    To establish Department of Energy (DOE) responsibilities and procedures to implement the National Environmental Policy Act of 1969 (NEPA) Cancels DOE O 5440.1D. Canceled by DOE O 451.1 of 9-11-1995 and by DOE N 251.4 & Para. 5b(1) and 6a(23) is canceled by DOE O 231.1 of 9-30-1995.

  12. Cooley | Argonne Leadership Computing Facility

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Changes from Tukey to Cooley Compiling and Linking Using Cobalt on Cooley Visit on Cooley Paraview on Cooley ParaView Tutorial VNC on Cooley Policies Documentation Feedback Please provide feedback to help guide us as we continue to build documentation for our new computing resource. [Feedback Form] Cooley The primary purpose of Cooley is to analyze and visualize data produced on Mira. Equipped with state-of-the-art graphics processing units (GPUs), Cooley converts computational data from Mira

  13. Mira_Scaling_0516

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    John C. Linford, Sameer S hende, e t al. {jlinford,sameer}@paratools.com Scaling Y our Science on M ira 24 May 2 016, A LCF * Integrated toolkit for performance problem s olving - Instrumentation, measurement, analysis, visualization - Portable profiling and tracing - Performance data management and data mining * Direct and indirect measurement * Free, open source, BSD license * Available on a ll HPC p latforms (and some non---HPC) * http://tau.uoregon.edu/ Copyright © ParaTools, Inc. 2 TAU

  14. Ponte en onda: prende la energía limpia, (Spanish) Get Current

    SciTech Connect (OSTI)

    2015-05-01

    Cambiar a tecnologías de energía limpia significa que fortalecemos la economía y protegemos al medio ambiente. Este libreto de actividades educativas para todas las edades promueve el uso consciente de la energía, con datos de distintas formas de energía aplicables y una variedad de rompecabezas y crucigramas en temas energéticos.

  15. Engineering a monolignol 4-O-methyltransferase with high selectivity for the condensed lignin precursor coniferyl alchohol

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Cai, Yuanheng; Shanklin, John; Mohammad -Wadud Bhuiya; Liu, Chang -Jun

    2015-09-16

    Lignin, a rigid biopolymer in plant cell walls, is derived from the oxidative polymerization of three monolignols. The composition of monolignol monomers dictates the degree of lignin condensation, reactivity, and thus the degradability of plant cell walls. Guaiacyl lignin is regarded as the condensed structural unit. Polymerization of lignin is initiated through the deprotonation of the para-hydroxyl group of monolignols. Therefore, preferentially modifying the para-hydroxyl of a specific monolignol to deprive its dehydrogenation propensity would disturb the formation of particular lignin subunits. Here, we test the hypothesis that specific remodeling the active site of a monolignol 4-O-methyltransferase would create anmore » enzyme that specifically methylates the condensed guaiacyl lignin precursor coniferyl alcohol. Combining crystal structural information with combinatorial active site saturation mutagenesis and starting with the engineered promiscuous enzyme, MOMT5 (T133L/E165I/F175I/F166W/H169F), we incrementally remodeled its substrate binding pocket by the addition of four substitutions, i.e. M26H, S30R, V33S, and T319M, yielding a mutant enzyme capable of discriminately etherifying the para-hydroxyl of coniferyl alcohol even in the presence of excess sinapyl alcohol. The engineered enzyme variant has a substantially reduced substrate binding pocket that imposes a clear steric hindrance thereby excluding bulkier lignin precursors. Lastly, the resulting enzyme variant represents an excellent candidate for modulating lignin composition and/or structure in planta.« less

  16. Changes to Saturn's zonal-mean tropospheric thermal structure after the 2010-2011 northern hemisphere storm

    SciTech Connect (OSTI)

    Achterberg, R. K.; Hesman, B. E.; Gierasch, P. J.; Conrath, B. J.; Fletcher, L. N.; Bjoraker, G. L.; Flasar, F. M.

    2014-05-10

    We use far-infrared (20-200 μm) data from the Composite Infrared Spectrometer on the Cassini spacecraft to determine the zonal-mean temperature and hydrogen para-fraction in Saturn's upper troposphere from observations taken before and after the large northern hemisphere storm in 2010-2011. During the storm, zonal mean temperatures in the latitude band between approximately 25°N and 45°N (planetographic latitude) increased by about 3 K, while the zonal mean hydrogen para-fraction decreased by about 0.04 over the same latitudes, at pressures greater than about 300 mbar. These changes occurred over the same latitude range as the disturbed cloud band seen in visible images. The observations are consistent with low para-fraction gas being brought up from the level of the water cloud by the strong convective plume associated with the storm, while being heated by condensation of water vapor, and then advected zonally by the winds near the plume tops in the upper troposphere.

  17. Engineering a monolignol 4-O-methyltransferase with high selectivity for the condensed lignin precursor coniferyl alchohol

    SciTech Connect (OSTI)

    Cai, Yuanheng; Shanklin, John; Mohammad -Wadud Bhuiya; Liu, Chang -Jun

    2015-09-16

    Lignin, a rigid biopolymer in plant cell walls, is derived from the oxidative polymerization of three monolignols. The composition of monolignol monomers dictates the degree of lignin condensation, reactivity, and thus the degradability of plant cell walls. Guaiacyl lignin is regarded as the condensed structural unit. Polymerization of lignin is initiated through the deprotonation of the para-hydroxyl group of monolignols. Therefore, preferentially modifying the para-hydroxyl of a specific monolignol to deprive its dehydrogenation propensity would disturb the formation of particular lignin subunits. Here, we test the hypothesis that specific remodeling the active site of a monolignol 4-O-methyltransferase would create an enzyme that specifically methylates the condensed guaiacyl lignin precursor coniferyl alcohol. Combining crystal structural information with combinatorial active site saturation mutagenesis and starting with the engineered promiscuous enzyme, MOMT5 (T133L/E165I/F175I/F166W/H169F), we incrementally remodeled its substrate binding pocket by the addition of four substitutions, i.e. M26H, S30R, V33S, and T319M, yielding a mutant enzyme capable of discriminately etherifying the para-hydroxyl of coniferyl alcohol even in the presence of excess sinapyl alcohol. The engineered enzyme variant has a substantially reduced substrate binding pocket that imposes a clear steric hindrance thereby excluding bulkier lignin precursors. Lastly, the resulting enzyme variant represents an excellent candidate for modulating lignin composition and/or structure in planta.

  18. RVA. 3-D Visualization and Analysis Software to Support Management of Oil and Gas Resources

    SciTech Connect (OSTI)

    Keefer, Donald A.; Shaffer, Eric G.; Storsved, Brynne; Vanmoer, Mark; Angrave, Lawrence; Damico, James R.; Grigsby, Nathan

    2015-12-01

    A free software application, RVA, has been developed as a plugin to the US DOE-funded ParaView visualization package, to provide support in the visualization and analysis of complex reservoirs being managed using multi-fluid EOR techniques. RVA, for Reservoir Visualization and Analysis, was developed as an open-source plugin to the 64 bit Windows version of ParaView 3.14. RVA was developed at the University of Illinois at Urbana-Champaign, with contributions from the Illinois State Geological Survey, Department of Computer Science and National Center for Supercomputing Applications. RVA was designed to utilize and enhance the state-of-the-art visualization capabilities within ParaView, readily allowing joint visualization of geologic framework and reservoir fluid simulation model results. Particular emphasis was placed on enabling visualization and analysis of simulation results highlighting multiple fluid phases, multiple properties for each fluid phase (including flow lines), multiple geologic models and multiple time steps. Additional advanced functionality was provided through the development of custom code to implement data mining capabilities. The built-in functionality of ParaView provides the capacity to process and visualize data sets ranging from small models on local desktop systems to extremely large models created and stored on remote supercomputers. The RVA plugin that we developed and the associated User Manual provide improved functionality through new software tools, and instruction in the use of ParaView-RVA, targeted to petroleum engineers and geologists in industry and research. The RVA web site (http://rva.cs.illinois.edu) provides an overview of functions, and the development web site (https://github.com/shaffer1/RVA) provides ready access to the source code, compiled binaries, user manual, and a suite of demonstration data sets. Key functionality has been included to support a range of reservoirs visualization and analysis needs, including

  19. Extended Field Intensity Modulated Radiation Therapy With Concomitant Boost for Lymph Node–Positive Cervical Cancer: Analysis of Regional Control and Recurrence Patterns in the Positron Emission Tomography/Computed Tomography Era

    SciTech Connect (OSTI)

    Vargo, John A.; Kim, Hayeon; Choi, Serah; Sukumvanich, Paniti; Olawaiye, Alexander B.; Kelley, Joseph L.; Edwards, Robert P.; Comerci, John T.; Beriwal, Sushil

    2014-12-01

    Purpose: Positron emission tomography/computed tomography (PET/CT) is commonly used for nodal staging in locally advanced cervical cancer; however the false negative rate for para-aortic disease are 20% to 25% in PET-positive pelvic nodal disease. Unless surgically staged, pelvis-only treatment may undertreat para-aortic disease. We have treated patients with PET-positive nodes with extended field intensity modulated radiation therapy (IMRT) to address the para-aortic region prophylactically with concomitant boost to involved nodes. The purpose of this study was to assess regional control rates and recurrence patterns. Methods and Materials: Sixty-one patients with cervical cancer (stage IBI-IVA) diagnosed from 2003 to 2012 with PET-avid pelvic nodes treated with extended field IMRT (45 Gy in 25 fractions with concomitant boost to involved nodes to a median of 55 Gy in 25 fractions) with concurrent cisplatin and brachytherapy were retrospectively analyzed. The nodal location was pelvis-only in 41 patients (67%) and pelvis + para-aortic in 20 patients (33%). There were a total of 179 nodes, with a median number of positive nodes of 2 (range, 1-16 nodes) per patient and a median nodal size of 1.8 cm (range, 0.7-4.5 cm). Response was assessed by PET/CT at 12 to 16 weeks. Results: Complete clinical and imaging response at the first follow-up visit was seen in 77% of patients. At a mean follow-up time of 29 months (range, 3-116 months), 8 patients experienced recurrence. The sites of persistent/recurrent disease were as follows: cervix 10 (16.3%), regional nodes 3 (4.9%), and distant 14 (23%). The rate of para-aortic failure in patients with pelvic-only nodes was 2.5%. There were no significant differences in recurrence patterns by the number/location of nodes, largest node size, or maximum node standardized uptake value. The rate of late grade 3+ adverse events was 4%. Conclusions: Extended field IMRT was well tolerated and resulted in low regional recurrence

  20. Collaborative Visualization for Large-Scale Accelerator Electromagnetic Modeling (Final Report)

    SciTech Connect (OSTI)

    William J. Schroeder

    2011-11-13

    This report contains the comprehensive summary of the work performed on the SBIR Phase II, Collaborative Visualization for Large-Scale Accelerator Electromagnetic Modeling at Kitware Inc. in collaboration with Stanford Linear Accelerator Center (SLAC). The goal of the work was to develop collaborative visualization tools for large-scale data as illustrated in the figure below. The solutions we proposed address the typical problems faced by geographicallyand organizationally-separated research and engineering teams, who produce large data (either through simulation or experimental measurement) and wish to work together to analyze and understand their data. Because the data is large, we expect that it cannot be easily transported to each team member's work site, and that the visualization server must reside near the data. Further, we also expect that each work site has heterogeneous resources: some with large computing clients, tiled (or large) displays and high bandwidth; others sites as simple as a team member on a laptop computer. Our solution is based on the open-source, widely used ParaView large-data visualization application. We extended this tool to support multiple collaborative clients who may locally visualize data, and then periodically rejoin and synchronize with the group to discuss their findings. Options for managing session control, adding annotation, and defining the visualization pipeline, among others, were incorporated. We also developed and deployed a Web visualization framework based on ParaView that enables the Web browser to act as a participating client in a collaborative session. The ParaView Web Visualization framework leverages various Web technologies including WebGL, JavaScript, Java and Flash to enable interactive 3D visualization over the web using ParaView as the visualization server. We steered the development of this technology by teaming with the SLAC National Accelerator Laboratory. SLAC has a computationally-intensive problem

  1. Framework Application for Core Edge Transport Simulation (FACETS)

    SciTech Connect (OSTI)

    Dr. Allen D. Malony; Dr. Sameer S. Shende; Dr. Kevin A. Huck; Mr. Alan Morris, and Mr. Wyatt Spear

    2012-03-14

    The goal of the FACETS project (Framework Application for Core-Edge Transport Simulations) was to provide a multiphysics, parallel framework application (FACETS) that will enable whole-device modeling for the U.S. fusion program, to provide the modeling infrastructure needed for ITER, the next step fusion confinement device. Through use of modern computational methods, including component technology and object oriented design, FACETS is able to switch from one model to another for a given aspect of the physics in a flexible manner. This enables use of simplified models for rapid turnaround or high-fidelity models that can take advantage of the largest supercomputer hardware. FACETS does so in a heterogeneous parallel context, where different parts of the application execute in parallel by utilizing task farming, domain decomposition, and/or pipelining as needed and applicable. ParaTools, Inc. was tasked with supporting the performance analysis and tuning of the FACETS components and framework in order to achieve the parallel scaling goals of the project. The TAU Performance System® was used for instrumentation, measurement, archiving, and profile / tracing analysis. ParaTools, Inc. also assisted in FACETS performance engineering efforts. Through the use of the TAU Performance System, ParaTools provided instrumentation, measurement, analysis and archival support for the FACETS project. Performance optimization of key components has yielded significant performance speedups. TAU was integrated into the FACETS build for both the full coupled application and the UEDGE component. The performance database provided archival storage of the performance regression testing data generated by the project, and helped to track improvements in the software development.

  2. UNVEILING SOURCES OF HEATING IN THE VICINITY OF THE ORION BN/KL HOT CORE AS TRACED BY HIGHLY EXCITED INVERSION TRANSITIONS OF AMMONIA

    SciTech Connect (OSTI)

    Goddi, C.; Humphreys, E. M. L.; Greenhill, L. J.; Chandler, C. J.; Matthews, L. D.

    2011-09-20

    Using the Expanded Very Large Array, we have mapped the vicinity of the Orion BN/KL Hot Core with subarcsecond angular resolution in seven metastable inversion transitions of ammonia (NH{sub 3}): (J, K) = (6,6) to (12,12). This emission comes from levels up to 1500 K above the ground state, enabling identification of source(s) responsible for heating the region. We used this multi-transition data set to produce images of the rotational/kinetic temperature (T {sub rot}/T {sub kin}) and the column density N {sub col} of NH{sub 3} for ortho and para species separately and on a position-by-position basis. We find T {sub rot} and N {sub col} in the range 160-490 K and (1-4) x 10{sup 17} cm{sup -2}, respectively. Our spatially resolved images show that the highest (column) density and hottest gas is found in a northeast-southwest elongated ridge to the southeast of Source I. We have also measured the ortho-para ratio of ammonia, estimated to vary in the range 0.9-1.6. Enhancement of ortho with respect to para and the offset of hot NH{sub 3} emission peaks from known (proto)stellar sources provide evidence that the NH{sub 3} molecules have been released from dust grains into the gas phase through the passage of shocks and not by stellar radiation. We propose that the combined effect of Source I's proper motion and its low-velocity outflow impinging on a pre-existing dense medium is responsible for the excitation of NH{sub 3} and the Orion Hot Core. Finally, we found for the first time evidence of a slow ({approx}5 km s{sup -1}) and compact ({approx}1000 AU) outflow toward IRc7.

  3. Monolayer-induced band shifts at Si(100) and Si(111) surfaces

    SciTech Connect (OSTI)

    Mkinen, A. J. Kim, Chul-Soo; Kushto, G. P.

    2014-01-27

    We report our study of the interfacial electronic structure of Si(100) and Si(111) surfaces that have been chemically modified with various organic monolayers, including octadecene and two para-substituted benzene derivatives. X-ray photoelectron spectroscopy reveals an upward band shift, associated with the assembly of these organic monolayers on the Si substrates, that does not correlate with either the dipole moment or the electron withdrawing/donating character of the molecular moieties. This suggests that the nature and quality of the self-assembled monolayer and the intrinsic electronic structure of the semiconductor material define the interfacial electronic structure of the functionalized Si(100) and Si(111) surfaces.

  4. Degradation of polychlorinated biphenyl mixtures in soil using phanerochaete chrysosporium in nutrient rich, non-ligninolytic conditions

    DOE Patents [OSTI]

    Yadav, Jagjit S.; Reddy, Chilekampalli A.; Quensen, John F.; Tiedje, James M.

    2000-01-01

    Substantial degradation of polychlorinated biphenyl (PCB) mixtures is carried out using the white rot fungus Phanerochaete chrysosporium, under nutrient, carbon and nitrogen source rich, non-ligninolytic conditions. The PCBs with various numbers of ortho, meta, and para chlorines were extensively degraded, indicating relative nonspecificity for the position of chlorine substitutions on the biphenyl ring. Maximal degradation of PCBs in a mixture was observed in malt extract medium (18.4% on a molar basis), in which most of the individual PCBs were degraded.

  5. MarmotViz

    SciTech Connect (OSTI)

    Rattner, Alexander

    2013-07-09

    MarmotViz is an illustrative visualization plug-in for ParaView. It enables users to identify and track time-varying features in simulation datasets. It permits the application of illustrative visualization effects to these features including: selective visualization, feature coloring, boundary smoothing, haloing, silhouette outlining, speedlines, and strobe silhouettes. These techniques serve to assist in exploration and interpretation of simulation data and can be used to generate enhanced renderings for presentation. The MarmotViz plug-in is developed as a flexible framework, and can be easily extended to incorporate new region-of-interest (ROI) identification algorithms, feature matching and tracking algorithms, and illustrative visualization effects.

  6. Limite Marinha A Estrutura de Pesquisa Climática do Programa Atmospheric

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Nuvens, Aerossóis e Precipitação na Camada Limite Marinha A Estrutura de Pesquisa Climática do Programa Atmospheric Radiation Measurement (ARM), do Departamento de Ener- gia dos E.U. da América, patrocina, durante 20 meses, uma campanha científica que se realiza na Ilha Graciosa, arquipélago dos Açores. Os cientistas envolvidos na campanha de estudo das Nuvens, Aerossóis e Precipitação da Camada Limite Marinha, utilizam um dispositivo móvel do ARM (ARM Mobile Facility - AMF) para o

  7. Using Cobalt on Cooley | Argonne Leadership Computing Facility

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Changes from Tukey to Cooley Compiling and Linking Using Cobalt on Cooley Visit on Cooley Paraview on Cooley ParaView Tutorial VNC on Cooley Policies Documentation Feedback Please provide feedback to help guide us as we continue to build documentation for our new computing resource. [Feedback Form] Using Cobalt on Cooley Overview Like our Blue Gene system, Cooley uses the Cobalt job scheduler. Use the "qstat" command to see what jobs are in the queue, and the "nodelist"

  8. Health assessment for Stringfellow, Glen Avon, California, Region 9. CERCLIS No. CAT08001286. Final report

    SciTech Connect (OSTI)

    Not Available

    1989-05-25

    The Stringfellow Hazardous Waste site lies at the head of the Pyrite Canyon in Riverside County less than a mile north of the community of Glen Avon. The principal contaminants of concern in the ground water include trichloroethene (TCE), chloroform, chlorobenzene, dichlorobenzene, nitrate, sodium, sulfate, para-chlorobenzene sulfonic acid (p-CBSA), chromium, and cadmium. The principal environmental pathways for contaminant transport include ground water, surface water, soil, sediment, and air. The Pyrite Canyon portion of the site is of public health concern because of the risk to human health resulting from probable past and present exposure to hazardous substances that may result in adverse human health effects.

  9. Direct non-Born-Oppenheimer variational calculations of all bound vibrational states corresponding to the first rotational excitation of D{sub 2} performed with explicitly correlated all-particle Gaussian functions

    SciTech Connect (OSTI)

    Sharkey, Keeper L.; Kirnosov, Nikita; Adamowicz, Ludwik

    2015-05-07

    Direct variational calculations where the Born-Oppenheimer approximation is not assumed are done for all rovibrational states of the D{sub 2} molecule corresponding to first excited rotational level (the N = 1 states). All-particle explicitly correlated Gaussian basis functions are used in the calculations. The exponential parameters of the Gaussians are optimized with the aid of analytically calculated energy gradient determined with respect to these parameters. The results allow to determine the ortho-para spin isomerization energies as a function of the vibrational quantum number.

  10. Solving the Unsovlable: The Nanostructure of Gold at 1.1 Å Resolution

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Solving the Unsovlable: The Nanostructure of Gold at 1.1 Å Resolution Print For the first time, a team of scientists led by Roger Kornberg has synthesized thiol-covered gold nanoparticles and, using ALS Beamlines 5.0.2 and 8.2.2 and SSRL Beamlines 11-1 and 11-3, conclusively ascertained their atomic structure (at 1.1 Å resolution). The gold-thiol nanoparticle consists of 102 gold atoms surrounded by 44 molecules of a thiol compound (para-mercaptobenzoic acid, or p-MBA). The central gold atoms

  11. Improved di-p-xylylene polymer and apparatus and method for making the same

    DOE Patents [OSTI]

    Jahn, R.K.; Liepins, R.

    Solid di-para-xylyene dimer is sublimed in a sublimation furnace at approximately 100 to 200/sup 0/C and subsequently conducted to a pyrolysis furnace where it is pyrolyzed to the diradical p-xylylene monomer while in the vapor state at approximately 600 degrees C. The diradical monomer is then introduced into a deposition chamber for deposition onto a suitable substrate. The deposition chamber includes electrodes for producing a low pressure plasma through which the diradical monomer passes prior to deposition. The interaction of the diradical monomer with the low pressure plasma results in the formation of poly-p-xylyene film which is exceptionally hard and thermally stable.

  12. Solving the Unsovlable: The Nanostructure of Gold at 1.1 Å Resolution

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Solving the Unsovlable: The Nanostructure of Gold at 1.1 Å Resolution Print For the first time, a team of scientists led by Roger Kornberg has synthesized thiol-covered gold nanoparticles and, using ALS Beamlines 5.0.2 and 8.2.2 and SSRL Beamlines 11-1 and 11-3, conclusively ascertained their atomic structure (at 1.1 Å resolution). The gold-thiol nanoparticle consists of 102 gold atoms surrounded by 44 molecules of a thiol compound (para-mercaptobenzoic acid, or p-MBA). The central gold atoms

  13. Solving the Unsovlable: The Nanostructure of Gold at 1.1 Å Resolution

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Solving the Unsovlable: The Nanostructure of Gold at 1.1 Å Resolution Print For the first time, a team of scientists led by Roger Kornberg has synthesized thiol-covered gold nanoparticles and, using ALS Beamlines 5.0.2 and 8.2.2 and SSRL Beamlines 11-1 and 11-3, conclusively ascertained their atomic structure (at 1.1 Å resolution). The gold-thiol nanoparticle consists of 102 gold atoms surrounded by 44 molecules of a thiol compound (para-mercaptobenzoic acid, or p-MBA). The central gold atoms

  14. Solving the Unsovlable: The Nanostructure of Gold at 1.1 Å Resolution

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Solving the Unsovlable: The Nanostructure of Gold at 1.1 Å Resolution Print For the first time, a team of scientists led by Roger Kornberg has synthesized thiol-covered gold nanoparticles and, using ALS Beamlines 5.0.2 and 8.2.2 and SSRL Beamlines 11-1 and 11-3, conclusively ascertained their atomic structure (at 1.1 Å resolution). The gold-thiol nanoparticle consists of 102 gold atoms surrounded by 44 molecules of a thiol compound (para-mercaptobenzoic acid, or p-MBA). The central gold atoms

  15. Solving the Unsovlable: The Nanostructure of Gold at 1.1 Å Resolution

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Solving the Unsovlable: The Nanostructure of Gold at 1.1 Å Resolution Print For the first time, a team of scientists led by Roger Kornberg has synthesized thiol-covered gold nanoparticles and, using ALS Beamlines 5.0.2 and 8.2.2 and SSRL Beamlines 11-1 and 11-3, conclusively ascertained their atomic structure (at 1.1 Å resolution). The gold-thiol nanoparticle consists of 102 gold atoms surrounded by 44 molecules of a thiol compound (para-mercaptobenzoic acid, or p-MBA). The central gold atoms

  16. Selective posttranslational modification of phage-displayed polypeptides

    DOE Patents [OSTI]

    Tsao, Meng-Lin; Tian, Feng; Schultz, Peter

    2013-02-05

    The invention relates to posttranslational modification of phage-displayed polypeptides. These displayed polypeptides comprise at least one unnatural amino acid, e.g., an aryl-azide amino acid such as p-azido-L-phenylalanine, or an alkynyl-amino acid such as para-propargyloxyphenylalanine, which are incorporated into the phage-displayed fusion polypeptide at a selected position by using an in vivo orthogonal translation system comprising a suitable orthogonal aminoacyl-tRNA synthetase and a suitable orthogonal tRNA species. These unnatural amino acids advantageously provide targets for posttranslational modifications such as azide-alkyne [3+2]cycloaddition reactions and Staudinger modifications.

  17. Selective posttranslational modification of phage-displayed polypeptides

    DOE Patents [OSTI]

    Tsao, Meng-Lin; Tian, Feng; Schultz, Peter

    2013-11-19

    The invention relates to posttranslational modification of phage-displayed polypeptides. These displayed polypeptides comprise at least one unnatural amino acid, e.g., an aryl-azide amino acid such as p-azido-L-phenylalanine, or an alkynyl-amino acid such as para-propargyloxyphenylalanine, which are incorporated into the phage-displayed fusion polypeptide at a selected position by using an in vivo orthogonal translation system comprising a suitable orthogonal aminoacyl-tRNA synthetase and a suitable orthogonal tRNA species. These unnatural amino acids advantageously provide targets for posttranslational modifications such as azide-alkyne [3+2] cycloaddition reactions and Staudinger modifications.

  18. Low temperature bainitic ferrite: Evidence of carbon super-saturation and tetragonality

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Garcia-Mateo, C.; Jimenez, J. A.; Yen, Hung-Wei; Miller, Michael K.; Morales-Rivas, L; Kuntz, M; Ringer, S. P.; Yang, Jer-Ren; Caballero, Francesca G.

    2015-03-31

    Experimental evidence indicates that bainitic ferrite formed by transformation at low temperatures (200-350 °C) includes quantities of carbon in solid solution far beyond those expected from para-equilibrium. A change in the conventional symmetry of the bainitic ferrite lattice from cubic to tetragonal explains the abnormal solid solubility detected. This carbon supersaturation was measured by atom probe tomography, and the tetragonality of the bainitic ferrite, was characterized by means of X-ray diffraction analysis and high resolution transmission electron microscopy.

  19. Studies of thin films and surfaces with optical harmonic generation and electron spectroscopy

    SciTech Connect (OSTI)

    Wilk, D.E.

    1996-01-01

    Optical second harmonic generation (SHG) and sum frequency generation (SFG) were used to study C{sup 60} thin solid films (low energy ED forbidden electronic excitations), and electron spectroscopy was used to study organic overlayers (xylenes) on Pt(111). Theory of SHG from a thin film is described in terms of surface and bulk contributions as well as local and nonlocal contributions to the optical nonlinearities. (1)In situ SHG data on C{sub 60} films during UHV film growth can be described in terms of only nonlocal contributions to both surface and bulk nonlinear susceptibilities. Microscopic origin of SHG response is discussed in terms of electric quadrupole and ED transitions of C{sub 60}. (2)Adsorption and thermal decomposition of ortho- and para-xylene on Pt(111) is studied using HREELS, LEED, AES, and thermal desorption spectroscopy. We have observed preferential decomposition of the methyl groups which leads to distinct decomposition pathways for ortho- and para-xylene on Pt(111).

  20. Cis-Chlorobenzene dihydrodiol dehydrogenase (TcbB) from Pseudomonas sp. strain P51, expressed in Escherichia coli DH5{alpha}(pTCB149), catalyzes enantioselective dehydrogenase reactions

    SciTech Connect (OSTI)

    Raschke, H.; Fleischmann, T.; Meer, J.R. van der; Kohler, H.P.E.

    1999-12-01

    cis-Chlorobenzene dihydrodiol dehydrogenase (CDD) from Pseudomonas sp. strain P51, cloned into Escherichia coli DH5{alpha}(pTCB149) was able to oxidize cis-dihydrodihydroxy derivatives (cis-dihydrodiols) of dihydronaphthalene, indene, and four para-substituted toluenes to the corresponding catechols. During the incubation of a nonracemic mixture of cis-1,2-indandiol, only the (+)-cis-(1R,2S) enantiomer was oxidized; the (-)-cis-(S,2R) enantiomer remained unchanged, CDD oxidized both enantiomers of cis-1,2-dihydroxy-1,2,3,4-tetrahydronaphthalene, but oxidation of the (+)-cis-(1S,2R) enantiomer was delayed until the (-)-cis-(1R,2S) enantiomer was completely depleted. When incubated with nonracemic mixtures of para-substituted cis-toluene dihydrodiols, CDD always oxidized the major enantiomer at a higher rate than the minor enantiomer. When incubated with racemic 1-indanol, CDD enantioselectively transformed the (+)-(1S) enatiomer to 1-indanone. This stereoselective transformation shows that CDD also acted as an alcohol dehydrogenase. Additionally, CDD was able to oxidize (+)-cis-(1R,2S)-dihydroxy-1,2-dihydronaphthalene, (+)-cis-monochlorobiphenyl dihydrodiols, and (+)-cis-toluene dihydrodiol to the corresponding catechols.

  1. Computational mechanics

    SciTech Connect (OSTI)

    Goudreau, G.L.

    1993-03-01

    The Computational Mechanics thrust area sponsors research into the underlying solid, structural and fluid mechanics and heat transfer necessary for the development of state-of-the-art general purpose computational software. The scale of computational capability spans office workstations, departmental computer servers, and Cray-class supercomputers. The DYNA, NIKE, and TOPAZ codes have achieved world fame through our broad collaborators program, in addition to their strong support of on-going Lawrence Livermore National Laboratory (LLNL) programs. Several technology transfer initiatives have been based on these established codes, teaming LLNL analysts and researchers with counterparts in industry, extending code capability to specific industrial interests of casting, metalforming, and automobile crash dynamics. The next-generation solid/structural mechanics code, ParaDyn, is targeted toward massively parallel computers, which will extend performance from gigaflop to teraflop power. Our work for FY-92 is described in the following eight articles: (1) Solution Strategies: New Approaches for Strongly Nonlinear Quasistatic Problems Using DYNA3D; (2) Enhanced Enforcement of Mechanical Contact: The Method of Augmented Lagrangians; (3) ParaDyn: New Generation Solid/Structural Mechanics Codes for Massively Parallel Processors; (4) Composite Damage Modeling; (5) HYDRA: A Parallel/Vector Flow Solver for Three-Dimensional, Transient, Incompressible Viscous How; (6) Development and Testing of the TRIM3D Radiation Heat Transfer Code; (7) A Methodology for Calculating the Seismic Response of Critical Structures; and (8) Reinforced Concrete Damage Modeling.

  2. ThreatView

    Energy Science and Technology Software Center (OSTI)

    2007-09-25

    The ThreatView project is based on our prior work with the existing ParaView open-source scientific visualization application. Where ParaView provides a grapical client optimized scientific visualization over the VTK parallel client server architecture, ThreatView provides a client optimized for more generic visual analytics over the same architecture. Because ThreatView is based on the VTK parallel client-server architecture, data sources can reside on remote hosts, and processing and rendering can be performed in parallel. As seenmore » in Fig. 1, ThreatView provides four main methods for visualizing data: Landscape View, which displays a graph using a landscape metaphor where clusters of graph nodes produce "hills" in the landscape; Graph View, which displays a graph using a traditional "ball-and-stick" style; Table View, which displays tabular data in a standard spreadsheet; and Attribute View, which displays a tabular "histogram" of input data - for a selected table column, the Attribute View displays each unique value within the column, and the number of times that value appears in the data. There are two supplemental view types: Text View, which displays tabular data one-record-at-a-time; and the Statistics View, which displays input metadata, such as the number of vertices and edges in a graph, the number of rows in a table, etc.« less

  3. H{sub 2}AgCl: A spectroscopic study of a dihydrogen complex

    SciTech Connect (OSTI)

    Grubbs, G. S.; Obenchain, Daniel A.; Pickett, Herbert M.; Novick, Stewart E.

    2014-09-21

    H{sub 2}AgCl has been observed on a Fourier transform microwave spectrometer equipped with laser ablation source and determined to be a dihydrogen complex. Transitions up to J = 32 have been measured and analyzed for four isotopologues of the complex containing ortho and para H{sub 2}. The ortho and para spin states have been included in one fit, a deviation from the typical H{sub 2} complex. Rotational constants B and C, centrifugal distortion constants ?{sub J} and ?{sub JK}, nuclear electric quadrupole coupling constants ?{sub aa}, ?{sub bb}, and ?{sub cc} for {sup 35}Cl and {sup 37}Cl have been fit for both spin states while nuclear spin-nuclear spin constants D{sub aa}, D{sub bb}, and D{sub cc}, and nuclear spin-rotation constant C{sub aa} have been reported for the ortho spin state. Quantum chemical calculations predict a strong bonding interaction and the strength of the complex has been related to reported ?{sub aa} and ?{sub J} values amongst a host of comparable species, including the AgCl monomer itself. Bond lengths have been determined for AgCl, AgH{sub 2} center-of-mass, and HH and are reported.

  4. Comparative developmental toxicity of environmentally relevant oxygenated PAHs

    SciTech Connect (OSTI)

    Knecht, Andrea L.; Goodale, Britton C.; Truong, Lisa; Simonich, Michael T.; Swanson, Annika J.; Matzke, Melissa M.; Anderson, Kim A.; Waters, Katrina M.; Tanguay, Robert L.

    2013-09-01

    Oxygenated polycyclic aromatic hydrocarbons (OPAHs) are byproducts of combustion and photo-oxidation of parent PAHs. OPAHs are widely present in the environment and pose an unknown hazard to human health. The developing zebrafish was used to evaluate a structurally diverse set of 38 OPAHs for malformation induction, gene expression changes and mitochondrial function. Zebrafish embryos were exposed from 6 to 120 h post fertilization (hpf) to a dilution series of 38 different OPAHs and evaluated for 22 developmental endpoints. AHR activation was determined via CYP1A immunohistochemistry. Phenanthrenequinone (9,10-PHEQ), 1,9-benz-10-anthrone (BEZO), xanthone (XAN), benz(a)anthracene-7,12-dione (7,12-B[a]AQ), and 9,10-anthraquinone (9,10-ANTQ) were evaluated for transcriptional responses at 48 hpf, prior to the onset of malformations. qRT-PCR was conducted for a number of oxidative stress genes, including the glutathione transferase(gst), glutathione peroxidase(gpx), and superoxide dismutase(sod) families. Bioenergetics was assayed to measure in vivo oxidative stress and mitochondrial function in 26 hpf embryos exposed to OPAHs. Hierarchical clustering of the structure-activity outcomes indicated that the most toxic of the OPAHs contained adjacent diones on 6-carbon moieties or terminal, para-diones on multi-ring structures. 5-carbon moieties with adjacent diones were among the least toxic OPAHs while the toxicity of multi-ring structures with more centralized para-diones varied considerably. 9,10-PHEQ, BEZO, 7,12-B[a]AQ, and XAN exposures increased expression of several oxidative stress related genes and decreased oxygen consumption rate (OCR), a measurement of mitochondrial respiration. Comprehensive in vivo characterization of 38 structurally diverse OPAHs indicated differential AHR dependency and a prominent role for oxidative stress in the toxicity mechanisms. - Highlights: OPAHs are byproducts of combustion present in the environment. OPAHs pose a largely

  5. Open-field host specificity test of Gratiana boliviana (Coleoptera: Chrysomelidae), a biological control agent of tropical soda apple (Solanaceae) in the United States

    SciTech Connect (OSTI)

    Gandolfo, D.; McKay, F.; Medal, J.C.; Cuda, J.P.

    2007-03-15

    An open-field experiment was conducted to assess the suitability of the South American leaf feeding beetle Gratiana boliviana Spaeth for biological control of Solanum viarum Dunal in the USA. An open-field test with eggplant, Solanum melongena L., was conducted on the campus of the University of Buenos Aires, Argentina, and a S. viarum control plot was established 40 km from the campus. One hundred adult beetles were released in each plot at the beginning of the experiment during the vegetative stage of the plants, and forty additional beetles were released in the S. melongena plot at the flowering stage. All the plants in each plot were checked twice a week and the number of adults, immatures, and eggs recorded. Results showed almost a complete rejection of eggplant by G. boliviana. No noticeable feeding damage was ever recorded on eggplant. The experiment was ended when the eggplants started to senesce or were severely damaged by whiteflies and spider mites. The results of this open-field experiment corroborate previous quarantine/laboratory host-specificity tests indicating that a host range expansion of G. boliviana to include eggplant is highly unlikely. Gratiana boliviana was approved for field release in May 2003 in the USA. To date, no non-target effects have been observed either on eggplant or native species of Solanum. (author) [Spanish] Una prueba de campo fue conducida para evaluar la especificidad del escarabajo suramericano defoliador Gratiana boliviana Spaeth para control biologico de Solanum viarum Dunal en los Estados Unidos. La prueba con berenjena se realizo en el campo experimental de la Universidad de Buenos Aires, Argentina, y una parcela control con S. viarum fue establecida a 40 km. Cien escarabajos adultos fueron liberados en cada parcela al inicio del experimento durante la fase vegetativa, y cuarenta escarabajos adicionales fueron liberados en la parcela de berenjena durante la floracion. Todas las plantas en cada parcela fueron

  6. Sandia National Laboratories is a multi-program laboratory managed and operated

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    In s itu Visualiza(on w ith t he S ierra Simula(on F ramework U sing ParaView C atalyst Jeff M auldin, T homas O tahal, D avid K arelitz, Alan S coF, W arren H unt, N athan F abian What i s I n s itu Visualiza(on? § A t ypical v isualiza(on w orkflow: § Run s imula(on a nd o utput t he f ull 3 d m esh d ata a t s ome s parse (me i nterval. § ASer s imula(on c ompletes, l oad o utput d ata i nto a v isualiza(on tool s uch a s P araView, E nSight, V isIt, e tc. § In s itu

  7. Hybrid and Plug-In Electric Vehicles (Spanish Version) (Brochure), Clean Cities, Energy Efficiency & Renewable Energy (EERE)

    Alternative Fuels and Advanced Vehicles Data Center [Office of Energy Efficiency and Renewable Energy (EERE)]

    Los vehículos de accionamiento eléctrico se valen de la electricidad como fuente principal de energía o la utilizan para mejorar la efciencia de diseños vehiculares convencionales. Estos vehículos se pueden dividir en tres categorías: * Vehículos eléctricos híbridos (HEV, por sus siglas en inglés) * Vehículos eléctricos híbridos enchufables (PHEV, por sus siglas en inglés) * Vehículos totalmente eléctricos (EV, por sus siglas en inglés) Juntos, tienen el enorme potencial de

  8. A density functional theory study of magneto-electric Jones birefringence of noble gases, furan homologues, and mono-substituted benzenes

    SciTech Connect (OSTI)

    Fahleson, Tobias; Norman, Patrick; Coriani, Sonia; Rizzo, Antonio; Rikken, Geert L. J. A.

    2013-11-21

    We report on the results of a systematic ab initio study of the Jones birefringence of noble gases, of furan homologues, and of monosubstituted benzenes, in the gas phase, with the aim of analyzing the behavior and the trends within a list of systems of varying size and complexity, and of identifying candidates for a combined experimental/theoretical study of the effect. We resort here to analytic linear and nonlinear response functions in the framework of time-dependent density functional theory. A correlation is made between the observable (the Jones constant) and the atomic radius for noble gases, or the permanent electric dipole and a structure/chemical reactivity descriptor as the para Hammett constant for substituted benzenes.

  9. A Screen Space GPGPU Surface LIC Algorithm for Distributed Memory Data Parallel Sort Last Rendering Infrastructures

    SciTech Connect (OSTI)

    Loring, Burlen; Karimabadi, Homa; Rortershteyn, Vadim

    2014-07-01

    The surface line integral convolution(LIC) visualization technique produces dense visualization of vector fields on arbitrary surfaces. We present a screen space surface LIC algorithm for use in distributed memory data parallel sort last rendering infrastructures. The motivations for our work are to support analysis of datasets that are too large to fit in the main memory of a single computer and compatibility with prevalent parallel scientific visualization tools such as ParaView and VisIt. By working in screen space using OpenGL we can leverage the computational power of GPUs when they are available and run without them when they are not. We address efficiency and performance issues that arise from the transformation of data from physical to screen space by selecting an alternate screen space domain decomposition. We analyze the algorithm's scaling behavior with and without GPUs on two high performance computing systems using data from turbulent plasma simulations.

  10. Next generation extractants for separation of cesium from high-level waste

    SciTech Connect (OSTI)

    Bartsch, R.A.; Zhou, H.; Delmau, L.H.; Moyer, B.A.

    2008-07-01

    Using calix[4]arene as a scaffold, lipophilic, proton-ionizable ligands for cesium ion extraction have been synthesized. In the 1,3-alternate conformation, lipophilic octyl groups are attached to distal oxygens on one side of the calix[4]arene molecule, and an alkylated benzo-crown-6 unit is connected to distal oxygens on the other side. One phenyl octyl ether unit bears an acidic group in the para-position which orients it directly over the polyether ring. Solvent extractions of trace cesium ion from aqueous solutions into toluene have been performed. The efficiency of cesium ion extraction as a function of the aqueous phase pH and the identity of the acidic group have been assessed. Promising results are obtained for this new series of cesium ion extractants. (authors)

  11. Nanostructure induced changes in lifetime and enhanced second-harmonic response of organic-plasmonic hybrids

    SciTech Connect (OSTI)

    Leißner, Till; Kostiučenko, Oksana; Rubahn, Horst-Günter; Fiutowski, Jacek; Brewer, Jonathan R.

    2015-12-21

    In this letter we show that the optical response of organic nanofibers, grown from functionalized para-quaterphenylene molecules, can be controlled by forming organic-plasmonic hybrid systems. The interaction between nanofibers and supporting regular arrays of nanostructures leads to a strongly enhanced second harmonic response. At the same time, the fluorescence lifetime of the nanofibers is reduced from 0.32 ns for unstructured gold films to 0.22 ns for gold nanosquare arrays, demonstrating efficient organic–plasmonic interaction. To study the origin of these effects, we applied two-photon laser scanning microscopy and fluorescence lifetime imaging microscopy. These findings provide an effective approach for plasmon-enhanced second-harmonic generation at the nanoscale, which is attractive for nanophotonic circuitry.

  12. Oil and gas developments in South America, Central America, Caribbean area, and Mexico in 1983

    SciTech Connect (OSTI)

    Tappmeyer, D.M.

    1984-10-01

    Petroleum exploration in the region was generally less in 1983 than in 1982. Brazil, Colombia, Ecuador, and Barbados increased crude production, whereas Argentina, Bolivia, Brazil, Colombia, Ecuador, Mexico, and Trinidad-Tobago reported increases in gas production. Although drilling activities remained low compared to past years, significant oil discoveries were reported in Colombia, Mexico, and Brazil. In Colombia, Cano Limon field is reported to be the largest field found in the Llanos region. In Brazil, important oil discoveries were made offshore in the Para, Potiquas, and Ampos basins. In Mexico, discoveries were reported in the Cerro Azul, Poza Rica (Chicontepec, Villahermosa, and Tabasco) areas onshore and in the Bay of Campeche offshore. In Argentina, discoveries were made in the San Jorge basin and the Noreste Tarija basin. 10 figures, 11 tables.

  13. MarmotViz

    Energy Science and Technology Software Center (OSTI)

    2013-07-09

    MarmotViz is an illustrative visualization plug-in for ParaView. It enables users to identify and track time-varying features in simulation datasets. It permits the application of illustrative visualization effects to these features including: selective visualization, feature coloring, boundary smoothing, haloing, silhouette outlining, speedlines, and strobe silhouettes. These techniques serve to assist in exploration and interpretation of simulation data and can be used to generate enhanced renderings for presentation. The MarmotViz plug-in is developed as a flexiblemore » framework, and can be easily extended to incorporate new region-of-interest (ROI) identification algorithms, feature matching and tracking algorithms, and illustrative visualization effects.« less

  14. Enzyme activity in dialkyl phosphate ionic liquids

    SciTech Connect (OSTI)

    Thomas, M.F.; Dunn, J.; Li, L.-L.; Handley-Pendleton, J. M.; van der lelie, D.; Wishart, J. F.

    2011-12-01

    The activity of four metagenomic enzymes and an enzyme cloned from the straw mushroom, Volvariellavolvacea were studied in the following ionic liquids, 1,3-dimethylimidazolium dimethyl phosphate, [mmim][dmp], 1-ethyl-3-methylimidazolium dimethyl phosphate, [emim][dmp], 1-ethyl-3-methylimidazolium diethyl phosphate, [emim][dep] and 1-ethyl-3-methylimidazolium acetate, [emim][OAc]. Activity was determined by analyzing the hydrolysis of para-nitrobenzene carbohydrate derivatives. In general, the enzymes were most active in the dimethyl phosphate ionic liquids, followed by acetate. Generally speaking, activity decreased sharply for concentrations of [emim][dep] above 10% v/v, while the other ionic liquids showed less impact on activity up to 20% v/v.

  15. tau_mbc15.pptx

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    TAU P erformance S ystem® Sameer Shende ParaTools, I nc. a nd U niversity o f O regon Wednesday, M ay 2 0, 2 015, 1 0am - 1 0:30am Argonne L eadership C ompuJng F acility Building 2 40, R oom 1 416 Argonne N aJonal L aboratory sameer@paratools.com Download s lides f rom: h2p://tau.uoregon.edu/tau_mbc15.pptx cetus.alcf.anl.gov:/so@/per@ools/tau/ppt/tau_mbc15.pdf Outline 9:00 - 1 0:30: I ntroduc)on t o T AU * Instrumenta)on O p)ons * Demonstra)on * Short h ands---on s ession 10:30 - 1 0:45: b

  16. Dislocation Dynamics Simulations of Junctions in Hexagonal Close-Packed Crystals

    SciTech Connect (OSTI)

    Wu, C; Aubry, S; Chung, P; Arsenlis, A

    2011-12-05

    The formation and strength of dislocations in the hexagonal closed packed material beryllium are studied through dislocation junctions and the critical stress required to break them. Dislocation dynamics calculations (using the code ParaDiS) of junction maps are compared to an analytical line tension approximation in order to validate our model. Results show that the two models agree very well. Also the critical shear stress necessary to break 30{sup o} - 30{sup o} and 30{sup o} - 90{sup o} dislocation junctions is computed numerically. Yield surfaces are mapped out for these junctions to describe their stability regions as function of resolved shear stresses on the glide planes. The example of two non-coplanar binary dislocation junctions with slip planes [2-1-10] (01-10) and [-12-10] (0001) corresponding to a prismatic and basal slip respectively is chosen to verify and validate our implementation.

  17. Di-p-xylylene polymer and method for making the same

    DOE Patents [OSTI]

    Jahn, Randy K.; Liepins, Raimond

    1985-01-01

    A method and apparatus for forming an improved poly-p-xylylene film. Solid di-para-xylylene dimer is sublimed in a sublimation furnace at approximately 100.degree. to 200.degree. C. and subsequently conducted to a pyrolysis furnace where it is pyrolyzed to the diradical p-xylylene monomer while in the vapor state at approximately 600 degrees C. The diradical monomer is then introduced into a deposition chamber for deposition onto a suitable substrate. The deposition chamber includes electrodes for producing a low pressure plasma through which the diradical monomer passes prior to deposition. The interaction of the diradical monomer with the low pressure plasma results in the formation of poly-p-xylylene film which is exceptionally hard and thermally stable.

  18. Knudsen heat capacity

    SciTech Connect (OSTI)

    Babac, Gulru; Reese, Jason M.

    2014-05-15

    We present a Knudsen heat capacity as a more appropriate and useful fluid property in micro/nanoscale gas systems than the constant pressure heat capacity. At these scales, different fluid processes come to the fore that are not normally observed at the macroscale. For thermodynamic analyses that include these Knudsen processes, using the Knudsen heat capacity can be more effective and physical. We calculate this heat capacity theoretically for non-ideal monatomic and diatomic gases, in particular, helium, nitrogen, and hydrogen. The quantum modification for para and ortho hydrogen is also considered. We numerically model the Knudsen heat capacity using molecular dynamics simulations for the considered gases, and compare these results with the theoretical ones.

  19. Effects of polymethylmethacrylate-transfer residues on the growth of organic semiconductor molecules on chemical vapor deposited graphene

    SciTech Connect (OSTI)

    Kratzer, Markus Teichert, Christian; Bayer, Bernhard C.; Kidambi, Piran R.; Matkovi?, Aleksandar; Gaji?, Rado; Cabrero-Vilatela, Andrea; Weatherup, Robert S.; Hofmann, Stephan

    2015-03-09

    Scalably grown and transferred graphene is a highly promising material for organic electronic applications, but controlled interfacing of graphene thereby remains a key challenge. Here, we study the growth characteristics of the important organic semiconductor molecule para-hexaphenyl (6P) on chemical vapor deposited graphene that has been transferred with polymethylmethacrylate (PMMA) onto oxidized Si wafer supports. A particular focus is on the influence of PMMA residual contamination, which we systematically reduce by H{sub 2} annealing prior to 6P deposition. We find that 6P grows in a flat-lying needle-type morphology, surprisingly independent of the level of PMMA residue and of graphene defects. Wrinkles in the graphene typically act as preferential nucleation centers. Residual PMMA does however limit the length of the resulting 6P needles by restricting molecular diffusion/attachment. We discuss the implications for organic device fabrication, with particular regard to contamination and defect tolerance.

  20. US DOE-EM On-Site Disposal Cell Working Group - Fostering Communication On Performance Assessment Challenges

    SciTech Connect (OSTI)

    Seitz, Roger R.; Suttora, Linda C.; Phifer, Mark

    2014-03-01

    On-site disposal cells are in use and being considered at several U.S. Department of Energy (USDOE) sites as the final disposition for large amounts of waste associated with cleanup of contaminated areas and facilities. These facilities are typically developed with regulatory oversight from States and/or the US Environmental Protection Agency (USEPA) in addition to USDOE. The facilities are developed to meet design standards for disposal of hazardous waste as well as the USDOE performance based standards for disposal of radioactive waste. The involvement of multiple and different regulators for facilities across separate sites has resulted in some differences in expectations for performance assessments and risk assessments (PA/RA) that are developed for the disposal facilities. The USDOE-EM Office of Site Restoration formed a working group to foster improved communication and sharing of information for personnel associated with these Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) disposal cells and work towards more consistent assumptions, as appropriate, for technical and policy considerations related to performance and risk assessments in support of a Record of Decision and Disposal Authorization Statement. The working group holds teleconferences, as needed, focusing on specific topics of interest. The topics addressed to date include an assessment of the assumptions used for performance assessments and risk assessments (PA/RAs) for on-site disposal cells, requirements and assumptions related to assessment of inadvertent intrusion, DOE Manual 435.1-1 requirements, and approaches for consideration of the long-term performance of liners and covers in the context of PAs. The working group has improved communication among the staff and oversight personnel responsible for onsite disposal cells and has provided a forum to identify and resolve common concerns.

  1. Practice Patterns of Radiotherapy in Cervical Cancer Among Member Groups of the Gynecologic Cancer Intergroup (GCIG)

    SciTech Connect (OSTI)

    Gaffney, David K. . E-mail: david.gaffney@hci.utah.edu; Du Bois, Andreas; Narayan, Kailash; Reed, Nick; Toita, Takafumi; Pignata, Sandro; Blake, Peter; Portelance, Lorraine; Sadoyze, Azmat; Poetter, Richard; Colombo, Alessandro; Randall, Marcus; Mirza, Mansoor R.; Trimble, Edward L.

    2007-06-01

    Purpose: The aim of this study was to describe radiotherapeutic practice of the treatment of cervical cancer in member groups of the Gynecologic Cancer Intergroup (GCIG). Methods and Materials: A survey was developed and distributed to the members of the GCIG focusing on details of radiotherapy practice. Different scenarios were queried including advanced cervical cancer, postoperative patients, and para-aortic-positive lymph node cases. Items focused on indications for radiation therapy, radiation fields, dose, use of chemotherapy, brachytherapy and others. The cooperative groups from North America were compared with the other groups to evaluate potential differences in radiotherapy doses. Results: A total of 39 surveys were returned from 13 different cooperative groups. For the treatment of advanced cervical cancer, external beam pelvic doses and total doses to point A were 47 + 3.5 Gy (mean + SD) and 79.1 + 7.9 Gy, respectively. Point A doses were not different between the North American cooperative groups compared with the others (p = 0.103). All groups used concomitant chemotherapy, with 30 of 36 respondents using weekly cisplatin. Of 33 respondents, 31 intervened for a low hemoglobin level. For a para-aortic field, the upper border was most commonly (15 of 24) at the T12-L1 interspace. Maintenance chemotherapy (after radiotherapy) was not performed by 68% of respondents. For vaginal brachytherapy after hysterectomy, 23 groups performed HDR brachytherapy and four groups used LDR brachytherapy. In the use of brachytherapy, there was no uniformity in dose prescription. Conclusions: Radiotherapy practices among member groups of the GCIG are similar in terms of both doses and use of chemotherapy.

  2. PDR MODEL MAPPING OF PHYSICAL CONDITIONS VIA SPITZER/IRS SPECTROSCOPY OF H{sub 2}: THEORETICAL SUCCESS TOWARD NGC 2023-SOUTH

    SciTech Connect (OSTI)

    Sheffer, Y.; Wolfire, M. G.; Hollenbach, D. J.; Kaufman, M. J.; Cordier, M.

    2011-11-01

    We use the Infrared Spectrograph on Spitzer to observe the southern part of the reflection nebula NGC 2023, including the Southern Ridge, which is a photodissociation region (PDR) par excellence excited by HD 37903. Five pure-rotational H{sub 2} emission lines are detected and mapped over and around the Southern Ridge in order to compare with predicted level column densities from theoretical PDR models. We find very good agreement between PDR model predictions and emission line intensities and ratios measured with Spitzer, leading us to conclude that grain photoelectric heating sufficiently warms the gas to produce the observed H{sub 2} line emission via collisional excitation. On the Southern Ridge, we infer a hydrogen nucleus density n{sub H} Almost-Equal-To 2 Multiplication-Sign 10{sup 5} cm{sup -3} and radiation field strength {chi} Almost-Equal-To 10{sup 4} relative to the local Galactic interstellar radiation field. This high value for {chi} independently predicts a distance toward HD 37903 of 300 pc and is consistent with the most recent Hipparcos results. Over the map we find that both n{sub H} and {chi} vary by a factor of {approx}3. Such two-dimensional variations provide clues about the underlying three-dimensional structure of the Southern Ridge field, which appears to be the tip of a molecular cloud. We also map variations in excitation temperature and the ortho-to-para ratio, the latter attaining values of {approx}1.5-2.0 on the Southern Ridge, and find that PDR modeling can readily reproduce observed ortho-to-para ratios that are <3 for rotational excitation dominated by collisional processes. Last, the stars Sellgren C and G are discovered to be resolved on archival Hubble Space Telescope images into two point sources each, with separations of {approx}<0.''5.

  3. Ground-based multiwavelength observations of comet 103P/Hartley 2

    SciTech Connect (OSTI)

    Gicquel, A.; Villanueva, G. L.; Cordiner, M. A.; Milam, S. N.; Charnley, S. B.; Remijan, A. J.; Coulson, I. M.; Chuang, Y.-L.; Kuan, Y.-J. E-mail: stefanie.n.milam@nasa.gov E-mail: steven.b.charnley@nasa.gov E-mail: aremijan@nrao.edu E-mail: ylchuang@std.ntnu.edu.tz

    2014-10-10

    The Jupiter-family comet 103P/Hartley 2 (103P) was the target of the NASA EPOXI mission. In support of this mission, we conducted observations from radio to submillimeter wavelengths of comet 103P in the three weeks preceding the spacecraft rendezvous on UT 2010 November 4.58. This time period included the passage at perihelion and the closest approach of the comet to the Earth. Here, we report detections of HCN, H{sub 2}CO, CS, and OH and upper limits for HNC and DCN toward 103P using the Arizona Radio Observatory Kitt Peak 12 m telescope (ARO 12 m) and submillimeter telescope (SMT), the James Clerk Maxwell Telescope (JCMT), and the Green Bank Telescope (GBT). The water production rate, Q{sub H{sub 2O}} = (0.67-1.07) 10{sup 28} s{sup 1}, was determined from the GBT OH data. From the average abundance ratios of HCN and H{sub 2}CO relative to water (0.13 0.03% and 0.14 0.03%, respectively), we conclude that H{sub 2}CO is depleted and HCN is normal with respect to typically observed cometary mixing ratios. However, the abundance ratio of HCN with water shows a large diversity with time. Using the JCMT data, we measured an upper limit for the DCN/HCN ratio <0.01. Consecutive observations of ortho-H{sub 2}CO and para-H{sub 2}CO on November 2 (from data obtained at the JCMT) allowed us to derive an ortho:para ratio (OPR) of ?2.12 0.59 (1?), corresponding to T {sub spin} > 8 K (2?).

  4. Environmental restoration and waste management: An introduction. Student edition; Restauracion ambiental y administracion de residuos nucleares: Introduccion; Edicion estudiantil

    SciTech Connect (OSTI)

    Not Available

    1993-12-31

    For more than 40 years, the United States has produced nuclear weapons. These production activities generated both radioactive and hazardous waste and often contaminated the environment. For many years, the public was unaware of the problem and unable to do anything about it. All of this has changed. In response to recent public outcry, the former Secretary of Energy, Retired Admiral James D. Watkins, established the Office of Environmental Restoration and Waste Management (EM) in November 1989. The creation of EM was the first step toward correcting contamination problems from the past 40 years In this booklet, we at DOE, through the efforts of the students at Oak Hills High School of Cincinnati, Ohio, will introduce you to EM and encourage your involvement in this major program within the Department of Energy. [Espanol] Durante mas de 40 anos, los Estados Unidos fabricaron armamentos nucleares. Esta produccion genero residuos radiactivos y peligrosos y, en muchos casos, contaminaron el medio ambiente. Durante mucho tiempo, el publico norteamericano no tenia conocimiento de este problema y no pudo hacer nada para solucionarlo. Todo esto ha cambiado. Respondiendo a crecientes protestas publicas, el ex Secretario de Energia Almirante James D. Watkins, establecio en noviembre de 1989 la Subsecretaria de Administracion Ambiental. La creacion de esta Subsecretaria fue el primer paso que dio el Departamento de Energia para corregir los problemas de contaminacion ambiental de los ultimos 40 anos. En esta publicacion, los que trabajamos en el Departamento de Energia con la ayuda de los estudiantes de la Escuela Secundaria de Oak Hills, Cincinnati, Ohio, te introduciermos a la administracion ambiental y alentamos tu participacion en este programa de fundamental importancia en el Departamento de Energia.

  5. The Role of a Dipeptide Outer-Coordination Sphere on H2 -Production Catalysts: Influence on Catalytic Rates and Electron Transfer

    SciTech Connect (OSTI)

    Reback, Matthew L.; Ginovska-Pangovska, Bojana; Ho, Ming-Hsun; Jain, Avijita; Squier, Thomas C.; Raugei, Simone; Roberts, John A.; Shaw, Wendy J.

    2013-02-04

    The outer-coordination sphere of enzymes acts to fine-tune the active site reactivity and control catalytic rates, suggesting that incorporation of analogous structural elements into molecular catalysts may be necessary to achieve rates comparable to those observed in enzyme systems at low overpotentials. In this work, we evaluate the effect of an amino acid and dipeptide outer-coordination sphere on [Ni(PPh2NPh-R2)2]2+ hydrogen production catalysts. A series of 12 new complexes containing non-natural amino acids or dipeptides were prepared to test the effects of positioning, size, polarity and aromaticity on catalytic activity. The non-natural amino acid was either 3-(meta- or para-aminophenyl)propionic acid terminated as an acid, an ester or an amide. Dipeptides consisted of one of the non-natural amino acids coupled to one of four amino acid esters: alanine, serine, phenylalanine or tyrosine. All of the catalysts are active for hydrogen production, with rates averaging ~1000 s-1, 40% faster than the unmodified catalyst. Structure and polarity of the aliphatic or aromatic side chains of the C-terminal peptide do not strongly influence rates. However, the presence of an amide bond increases rates, suggesting a role for the amide in assisting catalysis. Overpotentials were lower with substituents at the N-phenyl meta position. This is consistent with slower electron transfer in the less compact, para-substituted complexes, as shown in digital simulations of catalyst cyclic voltammograms and computational modeling of the complexes. Combining the current results with insights from previous results, we propose a mechanism for the role of the amino acid and dipeptide based outer-coordination sphere in molecular hydrogen production catalysts.

  6. Modeling the Structural Response from a Propagating High Explosive Using Smooth Particle Hydrodynamics

    SciTech Connect (OSTI)

    Margraf, J

    2012-06-12

    material flows through a still mesh. This is not typically done in an ALE3D analysis, especially if Lagrange elements exist. Deforming Lagrange elements would certainly tangle with a Eulerian mesh eventually. The best method in this case is to have an advecting mesh positioned as some relaxed version of the pre and post Lagrange step; this gives the best opportunity of modeling a high energy event with a combination of Lagrange and ALE elements. Dyne3D is another explicit dynamic analysis code, ParaDyn being the parallel version. ParaDyn is used for predicting the transient response of three dimensional structures using Lagrangian solid mechanics. Large deformation and mesh tangling is often resolved through the use of an element deletion scheme. This is useful to accommodate component failure, but if it is done purely as a means to preserve a useful mesh it can lead to problems because it does not maintain continuity of the material bulk response. Whatever medium exists between structural components is typically not modeled in ParaDyn. Instead, a structure either has a known loading profile applied or given initial conditions. The many included contact algorithms can calculate the loading response of materials if and when they collide. A recent implementation of an SPH module in which failed or deleted material nodes are converted to independent particles is currently being utilized for a variety of spall related problems and high velocity impact scenarios. Figure 4 shows an example of a projectile, given an initial velocity, and how it fails the first plate which generates SPH particles which then interact with and damage the second plate.

  7. Tuning the reactivity of mononuclear nonheme manganese(iv)-oxo complexes by triflic acid

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Chen, Junying; Yoon, Heejung; Lee, Yong -Min; Seo, Mi Sook; Sarangi, Ritimukta; Fukuzumi, Shunichi; Nam, Wonwoo

    2015-04-14

    Triflic acid (HOTf)-bound nonheme Mn(IV)-oxo complexes, [(L)MnIV(O)]2+–(HOTf)2 (L = N4Py and Bn-TPEN; N4Py = N,N-bis(2-pyridylmethyl)-N-bis(2-pyridyl)methylamine and Bn-TPEN = N-benzyl-N,N',N'-tris(2-pyridylmethyl)ethane-1,2-diamine), were synthesized by adding HOTf to the solutions of the [(L)MnIV(O)]2+ complexes and were characterized by various spectroscopies. The one-electron reduction potentials of the MnIV(O) complexes exhibited a significant positive shift upon binding of HOTf. The driving force dependences of electron transfer (ET) from electron donors to the MnIV(O) and MnIV(O)–(HOTf)2 complexes were examined and evaluated in light of the Marcus theory of ET to determine the reorganization energies of ET. The smaller reorganization energies and much more positive reduction potentialsmore » of the [(L)MnIV(O)]2+–(HOTf)2 complexes resulted in greatly enhanced oxidation capacity towards one-electron reductants and para-X-substituted-thioanisoles. The reactivities of the Mn(IV)-oxo complexes were markedly enhanced by binding of HOTf, such as a 6.4 × 105-fold increase in the oxygen atom transfer (OAT) reaction (i.e., sulfoxidation). Such a remarkable acceleration in the OAT reaction results from the enhancement of ET from para-X-substituted-thioanisoles to the MnIV(O) complexes as revealed by the unified ET driving force dependence of the rate constants of OAT and ET reactions of [(L)MnIV(O)]2+–(HOTf)2. In contrast, deceleration was observed in the rate of H-atom transfer (HAT) reaction of [(L)MnIV(O)]2+–(HOTf)2 complexes with 1,4-cyclohexadiene as compared with those of the [(L)MnIV(O)]2+ complexes. Thus, the binding of two HOTf molecules to the MnIV(O) moiety resulted in remarkable acceleration of the ET rate when the ET is thermodynamically feasible. When the ET reaction is highly endergonic, the rate of the HAT reaction is decelerated due to the steric effect of the counter anion of HOTf.« less

  8. Herschel observations of extra-ordinary sources: H{sub 2}S as a probe of dense gas and possibly hidden luminosity toward the Orion KL hot core

    SciTech Connect (OSTI)

    Crockett, N. R.; Bergin, E. A.; Neill, J. L.; Black, J. H.; Blake, G. A.; Kleshcheva, M.

    2014-02-01

    We present Herschel/HIFI observations of the light hydride H{sub 2}S obtained from the full spectral scan of the Orion Kleinmann-Low nebula (Orion KL) taken as part of the Herschel Observations of EXtra-Ordinary Sources GT (guaranteed time) key program. In total, we observe 52, 24, and 8 unblended or slightly blended features from H{sub 2} {sup 32}S, H{sub 2} {sup 34}S, and H{sub 2} {sup 33}S, respectively. We only analyze emission from the so-called hot core, but emission from the plateau, extended ridge, and/or compact ridge are also detected. Rotation diagrams for ortho and para H{sub 2}S follow straight lines given the uncertainties and yield T {sub rot} = 141 12 K. This indicates H{sub 2}S is in local thermodynamic equilibrium and is well characterized by a single kinetic temperature or an intense far-IR radiation field is redistributing the population to produce the observed trend. We argue the latter scenario is more probable and find that the most highly excited states (E {sub up} ? 1000 K) are likely populated primarily by radiation pumping. We derive a column density, N {sub tot}(H{sub 2} {sup 32}S) = 9.5 1.9 10{sup 17} cm{sup 2}, gas kinetic temperature, T {sub kin} = 120{sub 10}{sup 13} K, and constrain the H{sub 2} volume density, n{sub H{sub 2}} ? 9 10 {sup 7} cm{sup 3}, for the H{sub 2}S emitting gas. These results point to an H{sub 2}S origin in markedly dense, heavily embedded gas, possibly in close proximity to a hidden self-luminous source (or sources), which are conceivably responsible for Orion KL's high luminosity. We also derive an H{sub 2}S ortho/para ratio of 1.7 0.8 and set an upper limit for HDS/H{sub 2}S of <4.9 10 {sup 3}.

  9. Tuning the reactivity of mononuclear nonheme manganese(iv)-oxo complexes by triflic acid

    SciTech Connect (OSTI)

    Chen, Junying; Yoon, Heejung; Lee, Yong -Min; Seo, Mi Sook; Sarangi, Ritimukta; Fukuzumi, Shunichi; Nam, Wonwoo

    2015-04-14

    Triflic acid (HOTf)-bound nonheme Mn(IV)-oxo complexes, [(L)MnIV(O)]2+(HOTf)2 (L = N4Py and Bn-TPEN; N4Py = N,N-bis(2-pyridylmethyl)-N-bis(2-pyridyl)methylamine and Bn-TPEN = N-benzyl-N,N',N'-tris(2-pyridylmethyl)ethane-1,2-diamine), were synthesized by adding HOTf to the solutions of the [(L)MnIV(O)]2+ complexes and were characterized by various spectroscopies. The one-electron reduction potentials of the MnIV(O) complexes exhibited a significant positive shift upon binding of HOTf. The driving force dependences of electron transfer (ET) from electron donors to the MnIV(O) and MnIV(O)(HOTf)2 complexes were examined and evaluated in light of the Marcus theory of ET to determine the reorganization energies of ET. The smaller reorganization energies and much more positive reduction potentials of the [(L)MnIV(O)]2+(HOTf)2 complexes resulted in greatly enhanced oxidation capacity towards one-electron reductants and para-X-substituted-thioanisoles. The reactivities of the Mn(IV)-oxo complexes were markedly enhanced by binding of HOTf, such as a 6.4 105-fold increase in the oxygen atom transfer (OAT) reaction (i.e., sulfoxidation). Such a remarkable acceleration in the OAT reaction results from the enhancement of ET from para-X-substituted-thioanisoles to the MnIV(O) complexes as revealed by the unified ET driving force dependence of the rate constants of OAT and ET reactions of [(L)MnIV(O)]2+(HOTf)2. In contrast, deceleration was observed in the rate of H-atom transfer (HAT) reaction of [(L)MnIV(O)]2+(HOTf)2 complexes with 1,4-cyclohexadiene as compared with those of the [(L)MnIV(O)]2+ complexes. Thus, the binding of two HOTf molecules to the MnIV(O) moiety resulted in remarkable acceleration of the ET rate when

  10. The Role of Pretreatment FDG-PET in Treating Cervical Cancer Patients With Enlarged Pelvic Lymph Node(s) Shown on MRI: A Phase 3 Randomized Trial With Long-Term Follow-Up

    SciTech Connect (OSTI)

    Lin, Shinn-Yn; Tsai, Chien-Sheng; Chang, Yu-Chen; Ng, Koon-Kwan; Chang, Ting-Chang; Kao, Wei-Heng; Lai, Chyong-Huey; Hong, Ji-Hong

    2015-07-01

    Purpose: This report is the second analysis of a prospective randomized trial to investigate the impact of {sup 18}F-fluorodeoxyglucose positron emission tomography (FDG-PET) on cervical cancer patients with enlarged pelvic lymph nodes identified by magnetic resonance imaging. Methods and Materials: Patients with newly diagnosed cervical cancer with enlarged pelvic lymph nodes but free of enlarged para-aortic lymph nodes (PALN) were eligible. Patients were randomized to receive either pretreatment FDG-PET (PET arm) or not (control arm). The whole pelvis was the standard irradiation field for all patients except those with FDG-avid extrapelvic findings. Results: In all, 129 patients were enrolled. Pretreatment PET detected extrapelvic metastases in 7 patients. No new patient experienced treatment failure during the additional 4-year follow-up period. There were no significant differences between the PET arm and the control arm regarding overall survival, disease-free survival, and freedom from extrapelvic metastasis. In the control arm, 8 of 10 patients with PALN relapse had limited extrapelvic nodal failures; their 5-year disease-specific survival was 34.3%. By contrast, only 1 of 5 patients with PALN relapse in the PET arm experienced such limited failures; their 5-year survival rate was 0%. Conclusions: Although the pretreatment detection of PALN did not translate into survival benefit, it indeed decreased the need for extended-field concurrent chemoradiation therapy.

  11. Framework and algorithms for illustrative visualizations of time-varying flows on unstructured meshes

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Rattner, Alexander S.; Guillen, Donna Post; Joshi, Alark; Garimella, Srinivas

    2016-03-17

    Photo- and physically realistic techniques are often insufficient for visualization of fluid flow simulations, especially for 3D and time-varying studies. Substantial research effort has been dedicated to the development of non-photorealistic and illustration-inspired visualization techniques for compact and intuitive presentation of such complex datasets. However, a great deal of work has been reproduced in this field, as many research groups have developed specialized visualization software. Additionally, interoperability between illustrative visualization software is limited due to diverse processing and rendering architectures employed in different studies. In this investigation, a framework for illustrative visualization is proposed, and implemented in MarmotViz, a ParaViewmore » plug-in, enabling its use on a variety of computing platforms with various data file formats and mesh geometries. Region-of-interest identification and feature-tracking algorithms incorporated into this tool are described. Implementations of multiple illustrative effect algorithms are also presented to demonstrate the use and flexibility of this framework. Here, by providing an integrated framework for illustrative visualization of CFD data, MarmotViz can serve as a valuable asset for the interpretation of simulations of ever-growing scale.« less

  12. Image Composition Engine for Tiles

    Energy Science and Technology Software Center (OSTI)

    2011-08-22

    The Image Composition Engine for Tiles (lceT) is a high-performance sort-last parallel rendering library. It is designed to be used in parallel applications requiring rendering. The primary purpose of IceT is to be integrated into parallel visualization applications such as ParaView to provide parallel rendering capabilities. The Image Composition Engine for Tiles (lceT) is a high-performance sort-last parallel rendering library. IceT uses a "sort-Iasf' approach to rendering. Each process in a parallel application independently rendersmore » a local piece of geometry. The resulting images are given to IceT, and IceT combines the images together to form a single cohesive image. Ice T is also capable of driving tiled displays, largeformat displays comprising an array of smaller displays. To this end IceT can collect the smaller tile images and organize them such that the entire tiled display can be driven. Ice T takes advantage of spatial coherence in geometry by identifying empty regions of the display and reducing the overall required work.« less

  13. Evolution of Structure-Reactivity Correlations for the Hydrogen Abstraction Reaction by Hydroxyl Radical and Comparison with that by Chlorine Atom

    SciTech Connect (OSTI)

    Poutsma, Marvin L

    2013-01-01

    A structure-reactivity correlation for the reaction (HO + HCR3 HOH + CR3 ) has been formulated: log k298(per H) = 0.000630 rH2 0.151 rH 1.056 F 1.053 R 21.26 (r2 = 0.885; n = 70; mean unsigned deviation = 0.29 log units), where rH is the reaction enthalpy and F and R represent the dissection of Hammett s para constant into its field/inductive and resonance effects, and compared for the analogous case for Cl (ref 1). Although more exothermic, the dependence of HO on rH is somewhat greater than Cl . However the dependence on F and R is much less, suggestive of less charge separation in the transition state for the less electronegative HO . The range of k(OH) is significantly less than that of Cl , i.e., it is less dependent on substrate structure. Yet a cross-over exists such that k(Cl) > k(HO) predominates for more reactive cases whereas k(Cl) < k(OH) characterizes the less reactive. The Arrhenius parameters reveal that this cross-over results from a change in {E(Cl) E(OH)} from negative to positive. In contrast, whereas the A factors for both increase significantly as reactivity increases, {A(Cl) / A(OH)} always exceeds unity.

  14. Inner-shell and double ionization potentials of aminophenol isomers.

    SciTech Connect (OSTI)

    Kryzhevoi, N. V.; Santra, R.; Cederbaum, L. S.

    2011-01-01

    A comprehensive study of single and double core ionization potentials of the aminophenol molecule is reported. The role of relaxation, correlation, relativistic, and basis set effects in these potentials is clarified. Special attention is paid to the isomer dependence of the single and double core ionization potentials. Some of them are also compared with the respective values of the phenol and aniline molecules. It is shown that the core level single ionization potentials of the para-, meta-, and ortho-aminophenol molecules differ only slightly from each other, rendering these structural isomers challenging to distinguish for conventional x-ray photoelectron spectroscopy. In contrast, the energy needed to remove two core electrons from different atoms depends noticeably on the mutual arrangement and even on the relative orientations of the hydroxyl and amine groups. Together with the electrostatic repulsion between the two core holes, relaxation effects accompanying double core ionization play a crucial role here. The pronounced sensitivity of the double ionization potentials, therefore, enables a spectroscopic characterization of the electronic structure of aminophenol isomers by means of x-ray two-photon photoelectron spectroscopy.

  15. Low-temperature catalytic gasification of wet industrial wastes. FY 1993--1994 interim report

    SciTech Connect (OSTI)

    Elliott, D.C.; Hart, T.R.; Neuenschwander, G.G.; Deverman, G.S.; Werpy, T.A.; Phelps, M.R.; Baker, E.G.; Sealock, L.J. Jr.

    1995-03-01

    Process development research is continuing on a low-temperature, catalytic gasification system that has been demonstrated to convert organics in water (dilute or concentrated) to useful and environmentally safe gases. The system, licensed under the trade name Thermochemical Environmental Energy System (TEESO), treats a wide variety of feedstocks ranging from hazardous organics in water to waste sludges from food processing. The current research program is focused on the use of continuous-feed, tubular reactors systems for testing catalysts and feedstocks in the process. A range of catalysts have been tested, including nickel and other base metals, as well as ruthenium and other precious metals. Results of extensive testing show that feedstocks, ranging from 2% para-cresol in water to potato waste and spent grain, can be processed to > 99% reduction of chemical oxygen demand (COD). The product fuel gas contains from 40% up to 75% methane, depending on the feedstock. The balance of the gas is mostly carbon dioxide with < 5% hydrogen and usually < 1% ethane and higher hydrocarbons. The byproduct water stream carries residual organics from 10 to 1,000 mg/l COD, depending on the feedstock. The level of development of TEES has progressed to the initial phases of industrial process demonstration. Testing of industrial waste streams is under way at both the bench scale and engineering scale of development.

  16. Carborane-Based Metal-Organic Framework with High Methane and Hydrogen Storage Capacities

    SciTech Connect (OSTI)

    Kennedy, RD; Krungleviciute, V; Clingerman, DJ; Mondloch, JE; Peng, Y; Wilmer, CE; Sarjeant, AA; Snurr, RQ; Hupp, JT; Yildirim, T; Farha, OK; Mirkin, CA

    2013-09-10

    A Cu-carborane-based metal organic framework (MOF), NU-135, which contains a quasi-spherical para-carborane moiety, has been synthesized and characterized. NU-135 exhibits a pore volume of 1.02 cm(3)/g and a gravimetric BET surface area of ca. 2600 m(2)/g, and thus represents the first highly porous carborane-based MOF. As a consequence of the, unique geometry of the carborane unit, NU-135 has a very high volumetric BET surface area of ca. 1900 m(2)/cm(3). CH4, CO2, and H-2 adsorption isotherms were measured over a broad range of pressures and temperatures and are in good agreement with computational predictions. The methane storage capacity of NU-135 at 35 bar and 298 K is ca. 187 v(STP)/v. At 298 K, the pressure required to achieve a methane storage density comparable to that of a compressed natural gas (CNG) tank pressurized to 212 bar, which is a typical storage pressure, is only 65 bar. The methane working capacity (5-65 bar) is 170 v(STP)/v. The volumetric hydrogen storage capacity at 55 bar and 77 K is 49 g/L. These properties are comparable to those of current record holders in the area of methane and hydrogen storage. This initial example lays the groundwork for carborane-based materials with high surface areas.

  17. Alkali metal cation complexation by 1,3-alternate, mono-ionisable calix[4]arene-benzocrown-6 compounds

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Surowiec, Malgorzata A.; Custelcean, Radu; Surowiec, Kazimierz; Bartsch, Richard A.

    2014-04-23

    Alkali metal cation extraction behavior for two series of 1,3-alternate, mono-ionizable calix[4]arene-benzocrown-6 compounds is examined. In Series 1, the proton-ionizable group is a substituent on the benzo group of the polyether ring that directs it away from the crown ether cavity. In Series 2, the proton-ionizable group is attached to one para position in the calixarene framework, thus positioning it over the crown ether ring. Competitive solvent extraction of alkali metal cations from aqueous solutions into chloroform shows high Cs+ efficiency and selectivity. Single-species extraction pH profiles of Cs+ for Series 1 and 2 ligands with the same proton-ionizable groupmore » are very similar. Thus, association of Cs+ with the calixcrown ring is more important than the the proton-ionizable group’s position in relation to the crown ether cavity. Solid-state structures are presented for two unionized ligands from Series 2, as is a crystal containing two different ionized ligand–Cs+ complexes.« less

  18. Toluene nitration in irradiated nitric acid and nitrite solution

    SciTech Connect (OSTI)

    Gracy Elias; Bruce J. Mincher; Stephen P. Mezyk; Jim Muller; Leigh R. Martin

    2011-04-01

    The kinetics, mechanisms, and stable products produced for the aryl alkyl mild ortho-para director - toluene, in irradiated nitric acid and neutral nitrite solutions were investigated using ?, and pulse radiolysis. Electron pulse radiolysis was used to determine the bimolecular rate constants for the reaction of toluene with different transient species produced by irradiation. HPLC with UV detection was primarily used to assess the stable reaction products. GC-MS and LC-MS were used to confirm the results from HPLC. Free-radical nitration reaction products were found in irradiated acidic and neutral media. In acidic medium, the ring substitution and side chain substitution and oxidation produced different nitro products. In ring substitution, nitrogen oxide radicals were added mainly to hydroxyl radical-produced cyclohexadienyl radical, and in side chain substitution they were added to the carbon-centered benzyl radical produced by H-atom abstraction. In neutral nitrite toluene solution, radiolytic ring nitration products approached a statistically random distribution, suggesting a free-radical reaction involving addition of the NO2 radical.

  19. Experimental Validation of LLNL Finite Element Codes for Nonlinear Seismic Simulations (Progress, Year 1 of 2)

    SciTech Connect (OSTI)

    Alves, S W; Noble, C R

    2006-12-06

    Shake table tests were performed on a full-scale 7-story slice of a reinforced concrete building at UC San Diego between October 2005 and January 2006. The tests were performed on the NEES Large High-Performance Outdoor Shake Table (LHPOST) at the Engelkirk Structural Engineering Center of UCSD. The structure was subjected to four uniaxial earthquake ground motions of increasing amplitude. The accelerations measured at the base of the structure and the measured roof displacements have been provided by UCSD. Details of the building construction have also been provided by UCSD. The measured response of this structure was used to assess the capability of the homogenized rebar model in DYNA3D/ParaDyn [1,2] to simulate the seismic response of reinforced concrete structures. The homogenized rebar model is a composite version of the Karagozian & Case concrete model [3]. Work has been done to validate this material model for use in blast simulations, but seismic simulations require longer durations. The UCSD experiment provides full-scale data that can be used to validate seismic modeling capabilities.

  20. Beam and Truss Finite Element Verification for DYNA3D

    SciTech Connect (OSTI)

    Rathbun, H J

    2007-07-16

    The explicit finite element (FE) software program DYNA3D has been developed at Lawrence Livermore National Laboratory (LLNL) to simulate the dynamic behavior of structures, systems, and components. This report focuses on verification of beam and truss element formulations in DYNA3D. An efficient protocol has been developed to verify the accuracy of these structural elements by generating a set of representative problems for which closed-form quasi-static steady-state analytical reference solutions exist. To provide as complete coverage as practically achievable, problem sets are developed for each beam and truss element formulation (and their variants) in all modes of loading and physical orientation. Analyses with loading in the elastic and elastic-plastic regimes are performed. For elastic loading, the FE results are within 1% of the reference solutions for all cases. For beam element bending and torsion loading in the plastic regime, the response is heavily dependent on the numerical integration rule chosen, with higher refinement yielding greater accuracy (agreement to within 1%). Axial loading in the plastic regime produces accurate results (agreement to within 0.01%) for all integration rules and element formulations. Truss elements are also verified to provide accurate results (within 0.01%) for elastic and elastic-plastic loading. A sample problem to verify beam element response in ParaDyn, the parallel version DYNA3D, is also presented.

  1. Observation of excited state charge transfer with fs/ps-CARS

    SciTech Connect (OSTI)

    Blom, Alex Jason

    2009-08-01

    Excited state charge transfer processes are studied using the fs/ps-CARS probe technique. This probe allows for multiplexed detection of Raman active vibrational modes. Systems studied include Michler's Ketone, Coumarin 120, 4-dimethylamino-4{prime}-nitrostilbene, and several others. The vibrational spectrum of the para di-substituted benzophenone Michler's Ketone in the first excited singlet state is studied for the first time. It is found that there are several vibrational modes indicative of structural changes of the excited molecule. A combined experimental and theoretical approach is used to study the simplest 7-amino-4-methylcoumarin, Coumarin 120. Vibrations observed in FTIR and spontaneous Raman spectra are assigned using density functional calculations and a continuum solvation model is used to predict how observed modes are affected upon inclusion of a solvent. The low frequency modes of the excited state charge transfer species 4-dimethylamino-4{prime}-nitrostilbene are studied in acetonitrile. Results are compared to previous work on this molecule in the fingerprint region. Finally, several partially completed projects and their implications are discussed. These include the two photon absorption of Coumarin 120, nanoconfinement in cyclodextrin cavities and sensitization of titania nanoparticles.

  2. Rates of complex formation in collisions of rotationally excited homonuclear diatoms with ions at very low temperatures: Application to hydrogen isotopes and hydrogen-containing ions

    SciTech Connect (OSTI)

    Dashevskaya, E.I.; Litvin, I.; Nikitin, E.E.; Troe, J.

    2005-05-08

    State-selected rate coefficients for the capture of ground and rotationally excited homonuclear molecules by ions are calculated, for low temperatures, within the adiabatic channel classical (ACCl) approximation, and, for zero temperature, via an approximate calculation of the Bethe limit. In the intermediate temperature range, the accurate quantal rate coefficients are calculated for j=0 and j=1 states of hydrogen isotopes (H{sub 2}, HD, and D{sub 2}) colliding with hydrogen-containing ions, and simple analytical expressions are suggested to approximate the rate coefficients. For the ground rotational state of diatoms, the accurate quantal rate coefficients are higher compared to their ACCl counterparts, while for the first excited rotational state the reverse is true. The physical significance of quantum effects for low-temperature capture and the applicability of the statistical description of capture are considered. Particular emphasis is given to the role of Coriolis interaction. The relevance of the present capture calculations for rates of ortho-para conversion of H{sub 2} in collisions with hydrogen-containing ions at low temperatures is discussed.

  3. Quasi one-dimensional band dispersion and surface metallization in long-range ordered polymeric wires

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Vasseur, Guillaume; Fagot-Revurat, Yannick; Sicot, Muriel; Kierren, Bertrand; Moreau, Luc; Malterre, Daniel; Cardenas, Luis; Galeotti, Gianluca; Lipton-Duffin, Josh; Rosei, Frederico; et al

    2016-01-04

    We study the electronic structure of an ordered array of poly(para-phenylene) chains produced by surface-catalyzed dehalogenative polymerization of 1,4-dibromobenzene on copper (110). The quantization of unoccupied molecular states is measured as a function of oligomer length by scanning tunnelling spectroscopy, with Fermi level crossings observed for chains longer than ten phenyl rings. Angle-resolved photoelectron spectroscopy reveals a quasi-one-dimensional 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 organic band-structure, includingmore » the k-dispersion, the gap size and electron charge transfer mechanisms, highlighting a strong substrate-molecule interaction that drives the system into a metallic behaviour. In summary, we have fully characterized the band structure of a carbon-based conducting wire. This model system may be considered as a fingerprint of -conjugation of surface organic frameworks.« less

  4. Ultrascale Visualization Climate Data Analysis Tools (UV-CDAT) Final Report

    SciTech Connect (OSTI)

    Williams, Dean N.

    2014-05-19

    A partnership across government, academic, and private sectors has created a novel system that enables climate researchers to solve current and emerging data analysis and visualization challenges. The Ultrascale Visualization Climate Data Analysis Tools (UV-CDAT) software project utilizes the Python application programming interface (API) combined with C/C++/Fortran implementations for performance-critical software that offers the best compromise between "scalability" and “ease-of-use.” The UV-CDAT system is highly extensible and customizable for high-performance interactive and batch visualization and analysis for climate science and other disciplines of geosciences. For complex, climate data-intensive computing, UV-CDAT’s inclusive framework supports Message Passing Interface (MPI) parallelism as well as taskfarming and other forms of parallelism. More specifically, the UV-CDAT framework supports the execution of Python scripts running in parallel using the MPI executable commands and leverages Department of Energy (DOE)-funded general-purpose, scalable parallel visualization tools such as ParaView and VisIt. This is the first system to be successfully designed in this way and with these features. The climate community leverages these tools and others, in support of a parallel client-server paradigm, allowing extreme-scale, server-side computing for maximum possible speed-up.

  5. ISOTOPIC ANOMALIES IN PRIMITIVE SOLAR SYSTEM MATTER: SPIN-STATE-DEPENDENT FRACTIONATION OF NITROGEN AND DEUTERIUM IN INTERSTELLAR CLOUDS

    SciTech Connect (OSTI)

    Wirstroem, Eva S.; Cordiner, Martin A.; Charnley, Steven B.; Milam, Stefanie N.

    2012-09-20

    Organic material found in meteorites and interplanetary dust particles is enriched in D and {sup 15}N. This is consistent with the idea that the functional groups carrying these isotopic anomalies, nitriles and amines, were formed by ion-molecule chemistry in the protosolar nebula. Theoretical models of interstellar fractionation at low temperatures predict large enrichments in both D and {sup 15}N and can account for the largest isotopic enrichments measured in carbonaceous meteorites. However, more recent measurements have shown that, in some primitive samples, a large {sup 15}N enrichment does not correlate with one in D, and that some D-enriched primitive material displays little, if any, {sup 15}N enrichment. By considering the spin-state dependence in ion-molecule reactions involving the ortho and para forms of H{sub 2}, we show that ammonia and related molecules can exhibit such a wide range of fractionation for both {sup 15}N and D in dense cloud cores. We also show that while the nitriles, HCN and HNC, contain the greatest {sup 15}N enrichment, this is not expected to correlate with extreme D enrichment. These calculations therefore support the view that solar system {sup 15}N and D isotopic anomalies have an interstellar heritage. We also compare our results to existing astronomical observations and briefly discuss future tests of this model.

  6. The structure of the catalytic domain of a plant cellulose synthase and its assembly into dimers

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Olek, Anna T.; Rayon, Catherine; Makowski, Lee; Kim, Hyung Rae; Ciesielski, Peter; Badger, John; Paul, Lake N.; Ghosh, Subhangi; Kihara, Daisuke; Crowley, Michael; et al

    2014-07-10

    Cellulose microfibrils are para-crystalline arrays of several dozen linear (1→4)-β-d-glucan chains synthesized at the surface of the cell membrane by large, multimeric complexes of synthase proteins. Recombinant catalytic domains of rice (Oryza sativa) CesA8 cellulose synthase form dimers reversibly as the fundamental scaffold units of architecture in the synthase complex. Specificity of binding to UDP and UDP-Glc indicates a properly folded protein, and binding kinetics indicate that each monomer independently synthesizes single glucan chains of cellulose, i.e., two chains per dimer pair. In contrast to structure modeling predictions, solution x-ray scattering studies demonstrate that the monomer is a two-domain, elongatedmore » structure, with the smaller domain coupling two monomers into a dimer. The catalytic core of the monomer is accommodated only near its center, with the plant-specific sequences occupying the small domain and an extension distal to the catalytic domain. This configuration is in stark contrast to the domain organization obtained in predicted structures of plant CesA. As a result, the arrangement of the catalytic domain within the CesA monomer and dimer provides a foundation for constructing structural models of the synthase complex and defining the relationship between the rosette structure and the cellulose microfibrils they synthesize.« less

  7. The structure of the catalytic domain of a plant cellulose synthase and its assembly into dimers

    SciTech Connect (OSTI)

    Olek, Anna T.; Rayon, Catherine; Makowski, Lee; Kim, Hyung Rae; Ciesielski, Peter; Badger, John; Paul, Lake N.; Ghosh, Subhangi; Kihara, Daisuke; Crowley, Michael; Himmel, Michael E.; Bolin, Jeffrey T.; Carpita, Nicholas C.

    2014-07-10

    Cellulose microfibrils are para-crystalline arrays of several dozen linear (1→4)-β-d-glucan chains synthesized at the surface of the cell membrane by large, multimeric complexes of synthase proteins. Recombinant catalytic domains of rice (Oryza sativa) CesA8 cellulose synthase form dimers reversibly as the fundamental scaffold units of architecture in the synthase complex. Specificity of binding to UDP and UDP-Glc indicates a properly folded protein, and binding kinetics indicate that each monomer independently synthesizes single glucan chains of cellulose, i.e., two chains per dimer pair. In contrast to structure modeling predictions, solution x-ray scattering studies demonstrate that the monomer is a two-domain, elongated structure, with the smaller domain coupling two monomers into a dimer. The catalytic core of the monomer is accommodated only near its center, with the plant-specific sequences occupying the small domain and an extension distal to the catalytic domain. This configuration is in stark contrast to the domain organization obtained in predicted structures of plant CesA. As a result, the arrangement of the catalytic domain within the CesA monomer and dimer provides a foundation for constructing structural models of the synthase complex and defining the relationship between the rosette structure and the cellulose microfibrils they synthesize.

  8. Preparation of 3R- and 3S-methyl isomers of the myocardial imaging agent 15-(p-IODOPHENYL)-3-methylpentadecanoic acid ({open_quotes}BMIPP{close_quotes})

    SciTech Connect (OSTI)

    Lin, Q. |; Luo, J.; Mokler, F.

    1996-10-01

    Iodine-123-labeled racemic BMIPP is used for clinical evaluation of heart disease. To evaluate the expected importance of configuration of the asymmetric C-3 center, we have synthesized the 3R-isomer. 6-Phenylhexanoyl chloride was condensed with thiophene (Friedel-Crafts), followed by Wolff-Kishner reduction and subsequent acylation with the ethyl-3-R-methylglutaroyl chloride, Wolff-Kishner reduction and Raney-Ni ring opening. Para Thallation (TTFA)/KI provided 3R-BMIPP, m.p. 51-52{degrees}C, [{alpha}{sub D}] = +0.74{degrees}. The diastereomeric amide mixture was prepared by reaction of racemic 3-R,S-BMIPP with (S)-(-)-{alpha}-methylbenzylamine. Chromatographic separation and HCl hydrolysis (at 175{degrees}C) provided the 3R- and 3S- (m.p. 45-46{degrees}C, [{alpha}{sub D}] = -1.67{degrees}) BMIPP isomers. The more polar amide (m.p. 93-94{degrees}C) was identical with the amide from the synthetic 3R-BMIPP (m.p., HPLC, NMR). Availability of the 3R- and 3S-BMIPP isomers will permit preparation of the radioiodinated isomers and animal evaluation to determine the effects of the methyl group configuration on myocardial uptake and metabolism.

  9. Predicting Efficient Antenna Ligands for Tb(III) Emission

    SciTech Connect (OSTI)

    Samuel, Amanda P.S.; Xu, Jide; Raymond, Kenneth

    2008-10-06

    A series of highly luminescent Tb(III) complexes of para-substituted 2-hydroxyisophthalamide ligands (5LI-IAM-X) has been prepared (X = H, CH{sub 3}, (C=O)NHCH{sub 3}, SO{sub 3}{sup -}, NO{sub 2}, OCH{sub 3}, F, Cl, Br) to probe the effect of substituting the isophthalamide ring on ligand and Tb(III) emission in order to establish a method for predicting the effects of chromophore modification on Tb(III) luminescence. The energies of the ligand singlet and triplet excited states are found to increase linearly with the {pi}-withdrawing ability of the substituent. The experimental results are supported by time-dependent density functional theory (TD-DFT) calculations performed on model systems, which predict ligand singlet and triplet energies within {approx}5% of the experimental values. The quantum yield ({Phi}) values of the Tb(III) complex increases with the triplet energy of the ligand, which is in part due to the decreased non-radiative deactivation caused by thermal repopulation of the triplet. Together, the experimental and theoretical results serve as a predictive tool that can be used to guide the synthesis of ligands used to sensitize lanthanide luminescence.

  10. Frequency dependent thermal expansion in binary viscoelasticcomposites

    SciTech Connect (OSTI)

    Berryman, James G.

    2007-12-01

    The effective thermal expansion coefficient beta* of abinary viscoelastic composite is shown to be frequency dependent even ifthe thermal expansion coefficients beta A and beta B of both constituentsare themselves frequency independent. Exact calculations for binaryviscoelastic systems show that beta* is related to constituent valuesbeta A, beta B, volume fractions, and bulk moduli KA, KB, as well as tothe overall bulk modulus K* of the composite system. Then, beta* isdetermined for isotropic systems by first bounding (or measuring) K* andtherefore beta*. For anisotropic systems with hexagonal symmetry, theprincipal values of the thermal expansion beta*perp and beta*para can bedetermined exactly when the constituents form a layered system. In allthe examples studied, it is shown explicitly that the eigenvectors of thethermoviscoelastic system possess non-negative dissipation -- despite thecomplicated analytical behavior of the frequency dependent thermalexpansivities themselves. Methods presented have a variety ofapplications from fluid-fluid mixtures to fluid-solid suspensions, andfrom fluid-saturated porous media to viscoelastic solid-solidcomposites.

  11. Proof-of-concept of moving through casing resistivity apparatus. Final report, October 1, 1989--January 31, 1993

    SciTech Connect (OSTI)

    Vail, W.B.; Momii, S.T.

    1997-03-01

    ParaMagnetic Logging, Inc. (PML) demonstrated for the first time during 1990 in a Test Well located in Forth Worth, Texas that formation resistivity could be measured, in-principle, from within cased wells with the Through Casing Resistivity Tool (TCRT) designed and built by PML. Early results from this first instrument provided the impetus to investigate measurements methods to increase data acquisition rates and mechanical designs to improve vertical resolution which were implemented in the second experimental version of the TCRT. PML investigated the design requirements for a tool that could continuously move upward within a cased well. It was found that although such measurements can be done, various interfering signals, including those identified as due to the Triboelectric Effect, would mask the weak borehole casing signals if standard wirelines and components from the industry are utilized which limit the amount of electrical current delivered to the well. Extensive laboratory measurements were performed with the Moving Test Jig to investigate the properties of the Triboelectric Effect. Successful methods of measurement were devised to achieve acceptable performance objectives and to overcome problems with the Triboelectric Effect. One such method is called the Slider Method of Measurement.

  12. Subunit composition and glycosidic activities of the cellulase complex from Clostridium thermocellum JW20

    SciTech Connect (OSTI)

    Kohring, S.; Mayer, F. ); Wiegel, J. )

    1990-12-01

    The subunit composition of the extracellular complex from Clostridium thermocellum was analyzed by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE). Twenty-six bands, representing proteins with apparent molecular sizes ranging from 37,500 to 185,000 Da, could be detected by silver staining. Endoglucanase activity was exhibited in 15 of 26 bands and 13 showed xylanase activity. In 8 of the 26 bands, both activities could be found. As minor activities, {beta}-glucosidase, {beta}-xylosidase, {beta}-galactosidase, and {beta}-mannosidase activities could be demonstrated in the cellulase complex. Upon measuring the release of para-nitrophenol (PNP) from PNP-cellobioside and determining the amount of glucose formed, the presence of exoglucanase activity was indicated. Upon glycoprotein staining of SDS-polyacrylamide gels, 14 of the 26 bands reacted positive, indicating the glycoprotein nature of the respective proteins. Four proteins (apparent molecular sizes, 58,000, 72,500, 94,000, and 110,000 Da) could be enriched from the originally bound cellulase complex by preparative SDS-PAGE. The two smaller proteins exhibited xylanase activity, whereas the 94,000-Da protein had endo- and exoglucanase activity, and the 110,000-Da protein degraded PNP-pyranosides.

  13. Renewable Electricity Grid Integration Roadmap for Mexico. Supplement to the IEA Expert Group Report on Recommended Practices for Wind Integration Studies

    SciTech Connect (OSTI)

    Parsons, Brian; Cochran, Jaquelin; Watson, Andrea; Katz, Jessica; Bracho, Ricardo

    2015-08-19

    As a recognized leader in efforts to mitigate global climate change, the Government of Mexico (GOM) works proactively to reduce emissions, demonstrating strong political will and capacity to comprehensively address climate change. Since 2010, the U.S. government (USG) has supported these efforts by partnering with Mexico under the Enhancing Capacity for Low Emission Development Strategies (EC-LEDS) program. Through the program, the USG has partnered with Mexico’s Ministry of Energy (SENER), as well as other government agencies, to support GOM in reaching its clean energy and climate change goals. Specifically, the EC-LEDS program is supporting GOM’s clean energy goal of generating 35% of its electricity from renewable energy (RE) by 2024. EC-LEDS, through the U.S. Agency for International Development (USAID) and the U.S Department of Energy’s (DOE’s) National Renewable Energy Laboratory (NREL), has been collaborating with SENER and GOM interagency working group—the Consejo Consultivo para las Energías Renovables (Consultative Council on Renewable Energy)—to create a grid integration roadmap for variable RE. 1 A key objective in creating a grid integration roadmap is assessing likely impacts of wind and solar energy on the power system and modifying planning and operations accordingly. This paper applies best practices in conducting a grid integration study to the Mexican context.

  14. Approaching the exa-scale: a real-world evaluation of rendering extremely large data sets

    SciTech Connect (OSTI)

    Patchett, John M; Ahrens, James P; Lo, Li - Ta; Browniee, Carson S; Mitchell, Christopher J; Hansen, Chuck

    2010-10-15

    Extremely large scale analysis is becoming increasingly important as supercomputers and their simulations move from petascale to exascale. The lack of dedicated hardware acceleration for rendering on today's supercomputing platforms motivates our detailed evaluation of the possibility of interactive rendering on the supercomputer. In order to facilitate our understanding of rendering on the supercomputing platform, we focus on scalability of rendering algorithms and architecture envisioned for exascale datasets. To understand tradeoffs for dealing with extremely large datasets, we compare three different rendering algorithms for large polygonal data: software based ray tracing, software based rasterization and hardware accelerated rasterization. We present a case study of strong and weak scaling of rendering extremely large data on both GPU and CPU based parallel supercomputers using Para View, a parallel visualization tool. Wc use three different data sets: two synthetic and one from a scientific application. At an extreme scale, algorithmic rendering choices make a difference and should be considered while approaching exascale computing, visualization, and analysis. We find software based ray-tracing offers a viable approach for scalable rendering of the projected future massive data sizes.

  15. THE LOW-TEMPERATURE NUCLEAR SPIN EQUILIBRIUM OF H{sup +} {sub 3} IN COLLISIONS WITH H{sub 2}

    SciTech Connect (OSTI)

    Grussie, F.; Berg, M. H.; Wolf, A.; Kreckel, H.; Crabtree, K. N.; McCall, B. J.; Gaertner, S.; Schlemmer, S.

    2012-11-01

    Recent observations of H{sub 2} and H{sup +} {sub 3} in diffuse interstellar sightlines revealed a difference in the nuclear spin excitation temperatures of the two species. This discrepancy comes as a surprise, as H{sup +} {sub 3} and H{sub 2} should undergo frequent thermalizing collisions in molecular clouds. Non-thermal behavior of the fundamental H{sup +} {sub 3}/H{sub 2} collision system at low temperatures was considered as a possible cause for the observed irregular populations. Here, we present measurements of the steady-state ortho/para ratio of H{sup +} {sub 3} in collisions with H{sub 2} molecules in a temperature-variable radiofrequency ion trap between 45 and 100 K. The experimental results are close to the expected thermal outcome and they agree very well with a previous micro-canonical model. We briefly discuss the implications of the experimental results for the chemistry of the diffuse interstellar medium.

  16. Abc Amino Acids: Design, Synthesis, and Properties of New Photoelastic Amino Acids

    SciTech Connect (OSTI)

    Standaert, Robert F; Park, Dr Seung Bum

    2006-01-01

    Photoisomerizable amino acids provide a direct avenue to the experimental manipulation of bioactive polypeptides, potentially allowing real-time, remote control of biological systems and enabling useful applications in nanobiotechnology. Herein, we report a new class of photoisomerizable amino acids intended to cause pronounced expansion and contraction in the polypeptide backbone, i.e., to be photoelastic. These compounds, termed Abc amino acids, employ a photoisomerizable azobiphenyl chromophore to control the relative disposition of aminomethyl and carboxyl substituents. Molecular modeling of nine Abc isomers led to the identification of one with particularly attractive properties, including the ability to induce contractions up to 13A in the backbone upon transa?cis photoisomerization. This isomer, designated mpAbc, has substituents at meta and para positions on the inner (azo-linked) and outer rings, respectively. An efficient synthesis of Fmoc-protected mpAbc was executed in which the biaryl components were formed via Suzuki couplings and the azo linkage was formed via amine/nitroso condensation; protected forms of three other Abc isomers were prepared similarly. A decapeptide incorporating mpAbc was synthesized by conventional solid-phase methods and displayed characteristic azobenzene photochemical behavior with optimal conversion to the cis isomer at 360 nm and a thermal cisa?trans half life of 100 min. at 80 AoC.

  17. Generalized Framework and Algorithms for Illustrative Visualization of Time-Varying Data on Unstructured Meshes

    SciTech Connect (OSTI)

    Alexander S. Rattner; Donna Post Guillen; Alark Joshi

    2012-12-01

    Photo- and physically-realistic techniques are often insufficient for visualization of simulation results, especially for 3D and time-varying datasets. Substantial research efforts have been dedicated to the development of non-photorealistic and illustration-inspired visualization techniques for compact and intuitive presentation of such complex datasets. While these efforts have yielded valuable visualization results, a great deal of work has been reproduced in studies as individual research groups often develop purpose-built platforms. Additionally, interoperability between illustrative visualization software is limited due to specialized processing and rendering architectures employed in different studies. In this investigation, a generalized framework for illustrative visualization is proposed, and implemented in marmotViz, a ParaView plugin, enabling its use on variety of computing platforms with various data file formats and mesh geometries. Detailed descriptions of the region-of-interest identification and feature-tracking algorithms incorporated into this tool are provided. Additionally, implementations of multiple illustrative effect algorithms are presented to demonstrate the use and flexibility of this framework. By providing a framework and useful underlying functionality, the marmotViz tool can act as a springboard for future research in the field of illustrative visualization.

  18. Kinetic analysis of the phenyl-shift reaction in $\\beta$-O-4 lignin model compounds: A computational study.

    SciTech Connect (OSTI)

    Beste, Ariana; Buchanan III, A C

    2011-01-01

    The phenyl-shift reaction in $\\beta$-phenethyl phenyl ether ($\\beta - \\rm PhCH_2CH_2OPh$, $\\beta$-PPE) is an integral step in the pyrolysis of PPE, which is a model compound for the $\\beta$-O-4 linkage in lignin. We investigated the influence of natural occurring substituents (hydroxy, methoxy) on the reaction rate by calculating relative rate constant using density functional theory in combination with transition state theory, including anharmonic correction for low-frequency modes. The phenyl-shift reaction proceeds through an intermediate and the overall rate constants were computed invoking the steady-state approximation (its validity was confirmed). Substituents on the phenethyl group have only little influence on the rate constants. If a methoxy substituent is located in para position of the phenyl ring adjacent to the ether oxygen, the energies of the intermediate and second transition state are lowered, but the overall rate constant is not significantly altered. This is a consequence of the dominating first transition from pre-complex to intermediate in the overall rate constant. {\\it O}- and di-{\\it o}-methoxy substituents accelerate the phenyl-migration rate compared to $\\beta$-PPE.

  19. Alkali metal cation complexation by 1,3-alternate, mono-ionisable calix[4]arene-benzocrown-6 compounds

    SciTech Connect (OSTI)

    Surowiec, Malgorzata A.; Custelcean, Radu; Surowiec, Kazimierz; Bartsch, Richard A.

    2014-04-23

    Alkali metal cation extraction behavior for two series of 1,3-alternate, mono-ionizable calix[4]arene-benzocrown-6 compounds is examined. In Series 1, the proton-ionizable group is a substituent on the benzo group of the polyether ring that directs it away from the crown ether cavity. In Series 2, the proton-ionizable group is attached to one para position in the calixarene framework, thus positioning it over the crown ether ring. Competitive solvent extraction of alkali metal cations from aqueous solutions into chloroform shows high Cs+ efficiency and selectivity. Single-species extraction pH profiles of Cs+ for Series 1 and 2 ligands with the same proton-ionizable group are very similar. Thus, association of Cs+ with the calixcrown ring is more important than the the proton-ionizable group’s position in relation to the crown ether cavity. Solid-state structures are presented for two unionized ligands from Series 2, as is a crystal containing two different ionized ligand–Cs+ complexes.

  20. Design progress of cryogenic hydrogen system for China Spallation Neutron Source

    SciTech Connect (OSTI)

    Wang, G. P.; Zhang, Y.; Xiao, J.; He, C. C.; Ding, M. Y.; Wang, Y. Q.; Li, N.; He, K.

    2014-01-29

    China Spallation Neutron Source (CSNS) is a large proton accelerator research facility with 100 kW beam power. Construction started in October 2011 and is expected to last 6.5 years. The cryogenic hydrogen circulation is cooled by a helium refrigerator with cooling capacity of 2200 W at 20 K and provides supercritical hydrogen to neutron moderating system. Important progresses of CSNS cryogenic system were concluded as follows. Firstly, process design of cryogenic system has been completed including helium refrigerator, hydrogen loop, gas distribution, and safety interlock. Secondly, an accumulator prototype was designed to mitigate pressure fluctuation caused by dynamic heat load from neutron moderation. Performance test of the accumulator has been carried out at room and liquid nitrogen temperature. Results show the accumulator with welding bellows regulates hydrogen pressure well. Parameters of key equipment have been identified. The contract for the helium refrigerator has been signed. Mechanical design of the hydrogen cold box has been completed, and the hydrogen pump, ortho-para hydrogen convertor, helium-hydrogen heat exchanger, hydrogen heater, and cryogenic valves are in procurement. Finally, Hydrogen safety interlock has been finished as well, including the logic of gas distribution, vacuum, hydrogen leakage and ventilation. Generally, design and construction of CSNS cryogenic system is conducted as expected.

  1. ADIFOR: Fortran source translation for efficient derivatives

    SciTech Connect (OSTI)

    Bischof, C.; Corliss, G.; Griewank, A.; Hovland, P. ); Carle, A. . Center for Research on Parallel Computation)

    1992-01-01

    The numerical methods employed in the solution of many scientific computing problems require the computation of derivatives of a function f: R{sup n} {yields} R{sup m}. Both the accuracy and the computational requirements of the derivative computation are usually of critical importance for the robustness and speed of the numerical method. ADIFOR (Automatic Differentiation In FORtran) is a source translation tool implemented using the data abstractions and program analysis capabilities of the ParaScope Parallel Programming Environment. ADIFOR accepts arbitrary Fortran-77 code defining the computation of a function and writes portable Fortran-77 code for the computation of its derivatives. In contrast to previous approaches, ADIFOR views automatic differentiation as a process of source translation that exploits computational context to reduce the cost of derivative computations. Experimental results show that ADIFOR can handle real-life codes, providing exact derivatives with a running time that is competitive with the standard divided-difference approximations of derivatives and which may perform orders of magnitude faster than divided-differences in cases. The computational scientist using ADIFOR is freed from worrying about the accurate and efficient computation of derivatives, even for complicated functions,'' and hence, is able to concentrate on the more important issues of algorithm design or system modeling. 35 refs.

  2. ADIFOR: Fortran source translation for efficient derivatives. ADIFOR Working Note No. 4

    SciTech Connect (OSTI)

    Bischof, C.; Corliss, G.; Griewank, A.; Hovland, P.; Carle, A.

    1992-07-01

    The numerical methods employed in the solution of many scientific computing problems require the computation of derivatives of a function f: R{sup n} {yields} R{sup m}. Both the accuracy and the computational requirements of the derivative computation are usually of critical importance for the robustness and speed of the numerical method. ADIFOR (Automatic Differentiation In FORtran) is a source translation tool implemented using the data abstractions and program analysis capabilities of the ParaScope Parallel Programming Environment. ADIFOR accepts arbitrary Fortran-77 code defining the computation of a function and writes portable Fortran-77 code for the computation of its derivatives. In contrast to previous approaches, ADIFOR views automatic differentiation as a process of source translation that exploits computational context to reduce the cost of derivative computations. Experimental results show that ADIFOR can handle real-life codes, providing exact derivatives with a running time that is competitive with the standard divided-difference approximations of derivatives and which may perform orders of magnitude faster than divided-differences in cases. The computational scientist using ADIFOR is freed from worrying about the accurate and efficient computation of derivatives, even for complicated ``functions,`` and hence, is able to concentrate on the more important issues of algorithm design or system modeling. 35 refs.

  3. Intensity-Modulated Whole Abdominal Radiotherapy After Surgery and Carboplatin/Taxane Chemotherapy for Advanced Ovarian Cancer: Phase I Study

    SciTech Connect (OSTI)

    Rochet, Nathalie; Sterzing, Florian; Jensen, Alexandra D.; Dinkel, Julien; Herfarth, Klaus K.; Schubert, Kai; Eichbaum, Michael H.; Schneeweiss, Andreas; Sohn, Christof; Debus, Juergen; Harms, Wolfgang

    2010-04-15

    Purpose: To assess the feasibility and toxicity of consolidative intensity-modulated whole abdominal radiotherapy (WAR) after surgery and chemotherapy in high-risk patients with advanced ovarian cancer. Methods and Materials: Ten patients with optimally debulked ovarian cancer International Federation of Gynecology and Obstetrics Stage IIIc were treated in a Phase I study with intensity-modulated WAR up to a total dose of 30 Gy in 1.5-Gy fractions as consolidation therapy after adjuvant carboplatin/taxane chemotherapy. Treatment was delivered using intensity-modulated radiotherapy in a step-and-shoot technique (n = 3) or a helical tomotherapy technique (n = 7). The planning target volume included the entire peritoneal cavity and the pelvic and para-aortal node regions. Organs at risk were kidneys, liver, heart, vertebral bodies, and pelvic bones. Results: Intensity-modulated WAR resulted in an excellent coverage of the planning target volume and an effective sparing of the organs at risk. The treatment was well tolerated, and no severe Grade 4 acute side effects occurred. Common Toxicity Criteria Grade III toxicities were as follows: diarrhea (n = 1), thrombocytopenia (n = 1), and leukopenia (n = 3). Radiotherapy could be completed by all the patients without any toxicity-related interruption. Median follow-up was 23 months, and 4 patients had tumor recurrence (intraperitoneal progression, n = 3; hepatic metastasis, n = 1). Small bowel obstruction caused by adhesions occurred in 3 patients. Conclusions: The results of this Phase I study showed for the first time, to our knowledge, the clinical feasibility of intensity-modulated whole abdominal radiotherapy, which could offer a new therapeutic option for consolidation treatment of advanced ovarian carcinoma after adjuvant chemotherapy in selected subgroups of patients. We initiated a Phase II study to further evaluate the toxicity of this intensive multimodal treatment.

  4. Changes in expression of renal Oat1, Oat3 and Mrp2 in cisplatin-induced acute renal failure after treatment of JBP485 in rats

    SciTech Connect (OSTI)

    Liu, Tao, E-mail: liutaomedical@qq.com [Department of Clinical Pharmacology, College of Pharmacy, Dalian Medical University, 9 West Section, Lvshun South Road, Lvshunkou District, Dalian 116044 (China)] [Department of Clinical Pharmacology, College of Pharmacy, Dalian Medical University, 9 West Section, Lvshun South Road, Lvshunkou District, Dalian 116044 (China); Meng, Qiang, E-mail: mengq531@yahoo.cn [Department of Clinical Pharmacology, College of Pharmacy, Dalian Medical University, 9 West Section, Lvshun South Road, Lvshunkou District, Dalian 116044 (China) [Department of Clinical Pharmacology, College of Pharmacy, Dalian Medical University, 9 West Section, Lvshun South Road, Lvshunkou District, Dalian 116044 (China); Provincial Key Laboratory for Pharmacokinetics and Transport, Liaoning, Dalian Medical University (China); Wang, Changyuan, E-mail: wangcyuan@163.com [Department of Clinical Pharmacology, College of Pharmacy, Dalian Medical University, 9 West Section, Lvshun South Road, Lvshunkou District, Dalian 116044 (China) [Department of Clinical Pharmacology, College of Pharmacy, Dalian Medical University, 9 West Section, Lvshun South Road, Lvshunkou District, Dalian 116044 (China); Provincial Key Laboratory for Pharmacokinetics and Transport, Liaoning, Dalian Medical University (China); Liu, Qi, E-mail: llaqii@yahoo.com.cn [Department of Clinical Pharmacology, College of Pharmacy, Dalian Medical University, 9 West Section, Lvshun South Road, Lvshunkou District, Dalian 116044 (China) [Department of Clinical Pharmacology, College of Pharmacy, Dalian Medical University, 9 West Section, Lvshun South Road, Lvshunkou District, Dalian 116044 (China); Provincial Key Laboratory for Pharmacokinetics and Transport, Liaoning, Dalian Medical University (China); Guo, Xinjin, E-mail: guo.xinjin@163.com [Department of Clinical Pharmacology, College of Pharmacy, Dalian Medical University, 9 West Section, Lvshun South Road, Lvshunkou District, Dalian 116044 (China)] [Department of Clinical Pharmacology, College of Pharmacy, Dalian Medical University, 9 West Section, Lvshun South Road, Lvshunkou District, Dalian 116044 (China); Sun, Huijun, E-mail: sunhuijun@hotmail.com [Department of Clinical Pharmacology, College of Pharmacy, Dalian Medical University, 9 West Section, Lvshun South Road, Lvshunkou District, Dalian 116044 (China) [Department of Clinical Pharmacology, College of Pharmacy, Dalian Medical University, 9 West Section, Lvshun South Road, Lvshunkou District, Dalian 116044 (China); Provincial Key Laboratory for Pharmacokinetics and Transport, Liaoning, Dalian Medical University (China); Peng, Jinyong, E-mail: jinyongpeng2005@163.com [Department of Clinical Pharmacology, College of Pharmacy, Dalian Medical University, 9 West Section, Lvshun South Road, Lvshunkou District, Dalian 116044 (China) [Department of Clinical Pharmacology, College of Pharmacy, Dalian Medical University, 9 West Section, Lvshun South Road, Lvshunkou District, Dalian 116044 (China); Provincial Key Laboratory for Pharmacokinetics and Transport, Liaoning, Dalian Medical University (China); and others

    2012-11-01

    The purpose of this study is to investigate whether the effect of cyclo-trans-4-L-hydroxyprolyl-L-serine (JBP485) on acute renal failure (ARF) induced by cisplatin is related to change in expression of renal Oat1, Oat3 and Mrp2 in rats. JBP485 reduced creatinine, blood urea nitrogen (BUN) and indoxyl sulfate (IS) in plasma and malondialdehyde (MDA) in kidney, and recovered the glomerular filtration rate (GFR) and the activity of superoxide dismutase (SOD) in cisplatin-treated rats. The plasma concentration of PAH (para-aminohippurate) determined by LCMS/MS was increased markedly after intravenous administration of cisplatin, whereas cumulative urinary excretion of PAH and the uptake of PAH in kidney slices were significantly decreased. qRT-PCR and Western-blot showed a decrease in mRNA and protein of Oat1 and Oat3, an increase in mRNA and protein of Mrp2 in cisplatin-treated rats, and an increase in IS (a uremic toxin) after co-treatment with JBP485. It indicated that JBP485 promoted urinary excretion of toxins by upregulating renal Mrp2. This therefore gives in part the explanation about the mechanism by which JBP485 improves ARF induced by cisplatin in rats. -- Highlights: ? Cisplatin induces acute renal failure (ARF). ? The expression of Oat1, Oat3 and Mrp2 were changed during ARF. ? The regulated expression of Oat1, Oat3 and Mrp2 is an adaptive protected response. ? JBP485 could facilitate the adaptive protective action.

  5. Reactions of the CN Radical with Benzene and Toluene: Product Detection and Low-Temperature Kinetics

    SciTech Connect (OSTI)

    Trevitt, Adam J.; Goulay, Fabien; Taatjes, Craig A.; Osborn, David L.; Leone, Stephen R.

    2009-12-23

    Low temperature rate coefficients are measured for the CN + benzene and CN + toluene reactions using the pulsed Laval nozzle expansion technique coupled with laser-induced fluorescence detection. The CN + benzene reaction rate coefficient at 105, 165 and 295 K is found to be relatively constant over this temperature range, 3.9 - 4.9 x 10-10 cm3 molecule-1 s-1. These rapid kinetics, along with the observed negligible temperature dependence, are consistent with a barrierless reaction entrance channel and reaction efficiencies approaching unity. The CN + toluene reaction is measured to have a slower rate coefficient of 1.3 x 10-10 cm3 molecule-1 s-1 at 105 K. At room temperature, non-exponential decay profiles are observed for this reaction that may suggest significant back-dissociation of intermediate complexes. In separate experiments, the products of these reactions are probed at room temperature using synchrotron VUV photoionization mass spectrometry. For CN + benzene, cyanobenzene (C6H5CN) is the only product recorded with no detectable evidence for a C6H5 + HCN product channel. In the case of CN + toluene, cyanotoluene (NCC6H4CH3) constitutes the only detected product. It is not possible to differentiate among the ortho, meta and para isomers of cyanotoluene because of their similar ionization energies and the ~;; 40 meV photon energy resolution of the experiment. There is no significant detection of benzyl radicals (C6H5CH2) that would suggest a H-abstraction or a HCN elimination channel is prominent at these conditions. As both reactions are measured to be rapid at 105 K, appearing to have barrierless entrance channels, it follows that they will proceed efficiently at the temperatures of Saturn?s moon Titan (~;;100 K) and are also likely to proceed at the temperature of interstellar clouds (10-20 K).

  6. Spectral ellipsometry of a nanodiamond composite

    SciTech Connect (OSTI)

    Yastrebov, S. G. Gordeev, S. K.; Garriga, M.; Alonso, I. A.; Ivanov-Omskii, V. I.

    2006-07-15

    Optical properties of a nanodiamond composite were analyzed by methods of spectral ellipsometry in the range of photon energies 1.4-5 eV, which are characteristic of {pi}-{pi}* transitions in amorphous carbon. The nanocomposite was synthesized by molding nanodiamond powder with subsequent binding of diamond nanoparticles by pyrocarbon formed as a result of the heterogeneous chemical reaction of methane decomposition. The dispersion curves of the imaginary and real parts of the dielectric function were reconstructed. It is shown that the imaginary part of the dielectric function can be represented as the sum of two components generated by the two types of {pi}-{pi}* optical transitions. The maximum contribution of the transitions of the first and second types manifests itself at energies of 2.6 and 5.6 eV, respectively, which correspond to peaks in optical density at 2.9 and 6.11 eV. It was established that the main specific features of the normalized optical density of the nanodiamond composite almost coincide with those for poly(para-phenylenevinylene). It was found that the energy of a {sigma} + {pi} plasmon of the pyrocarbon component of the nanodiamond composite is 24.2 eV. On the basis on this value, the pyrocarbon density matrix was estimated to be 2 g/cm{sup 3}. Within the concepts of optimum filling of an elementary volume by carbon atoms in an amorphous material with such a density, the allotropic composition of the pyrocarbon matrix was restored.

  7. Mechanistic Investigation of Acid-Catalyzed Cleavage of Aryl-Ether Linkages: Implications for Lignin Depolymerization

    SciTech Connect (OSTI)

    Sturgeon, M. R.; Kim, S.; Chmely, S. C.; Foust, T. D.; Beckham, G. T.

    2013-01-01

    Carbon-oxygen bonds are the primary inter-monomer linkages lignin polymers in plant cell walls, and as such, catalyst development to cleave these linkages is of paramount importance to deconstruct biomass to its constituent monomers for the production of renewable fuels and chemicals. For many decades, acid catalysis has been used to depolymerize lignin. Lignin is a primary component of plant cell walls, which is connected primarily by aryl-ether linkages, and the mechanism of its deconstruction by acid is not well understood, likely due to its heterogeneous and complex nature compared to cellulose. For effective biomass conversion strategies, utilization of lignin is of significant relevance and as such understanding the mechanisms of catalytic lignin deconstruction to constituent monomers and oligomers is of keen interest. Here, we present a comprehensive experimental and theoretical study of the acid catalysis of a range of dimeric species exhibiting the b-O-4 linkage, the most common inter-monomer linkage in lignin. We demonstrate that the presence of a phenolic species dramatically increases the rate of cleavage in acid at 150 degrees C. Quantum mechanical calculations on dimers with the para-hydroxyl group demonstrate that this acid-catalyzed pathway differs from the nonphenolic dimmers. Importantly, this result implies that depolymerization of native lignin in the plant cell wall will proceed via an unzipping mechanism wherein b-O-4 linkages will be cleaved from the ends of the branched, polymer chains inwards toward the center of the polymer. To test this hypothesis further, we synthesized a homopolymer of b-O-4 with a phenolic hydroxyl group, and demonstrate that it is cleaved in acid from the end containing the phenolic hydroxyl group. This result suggests that genetic modifications to lignin biosynthesis pathways in plants that will enable lower severity processes to fractionate lignin for upgrading and for easier access to the carbohydrate fraction of

  8. Computational mechanics

    SciTech Connect (OSTI)

    Raboin, P J

    1998-01-01

    The Computational Mechanics thrust area is a vital and growing facet of the Mechanical Engineering Department at Lawrence Livermore National Laboratory (LLNL). This work supports the development of computational analysis tools in the areas of structural mechanics and heat transfer. Over 75 analysts depend on thrust area-supported software running on a variety of computing platforms to meet the demands of LLNL programs. Interactions with the Department of Defense (DOD) High Performance Computing and Modernization Program and the Defense Special Weapons Agency are of special importance as they support our ParaDyn project in its development of new parallel capabilities for DYNA3D. Working with DOD customers has been invaluable to driving this technology in directions mutually beneficial to the Department of Energy. Other projects associated with the Computational Mechanics thrust area include work with the Partnership for a New Generation Vehicle (PNGV) for ''Springback Predictability'' and with the Federal Aviation Administration (FAA) for the ''Development of Methodologies for Evaluating Containment and Mitigation of Uncontained Engine Debris.'' In this report for FY-97, there are five articles detailing three code development activities and two projects that synthesized new code capabilities with new analytic research in damage/failure and biomechanics. The article this year are: (1) Energy- and Momentum-Conserving Rigid-Body Contact for NIKE3D and DYNA3D; (2) Computational Modeling of Prosthetics: A New Approach to Implant Design; (3) Characterization of Laser-Induced Mechanical Failure Damage of Optical Components; (4) Parallel Algorithm Research for Solid Mechanics Applications Using Finite Element Analysis; and (5) An Accurate One-Step Elasto-Plasticity Algorithm for Shell Elements in DYNA3D.

  9. Disposition of toxic PCB congeners in snapping turtle eggs: expressed as toxic equivalents of TCDD

    SciTech Connect (OSTI)

    Bryan, A.M.; Stone, W.B.; Olafsson, P.G.

    1987-11-01

    Studies of snapping turtles, taken from the region of the Upper Hudson River, in New York State, revealed exceedingly high levels of PCBs in the adipose tissue. There is evidence to suggest that large reserves of fat provide protection against chlorinated hydrocarbon toxicity. Such storage may protect snapping turtle eggs from disposition of toxic PCB congeners and account for the apparent absence of reports regarding detrimental effects on the hatchability of eggs from turtles living in the vicinity of the upper Hudson River. The present study was undertaken to determine if indeed these eggs are protected against disposition of toxic PCB congeners by the presence of large reserves of fat. Although tissue volumes play an important role in determining the initial site of disposition, the major factor controlling the elimination of these compounds involves metabolism. For simple halogenated benzenes as well as for more complex halogenated biphenyls, oxidative metabolism catalyzed by P-448, occurs primarily at the site of two adjacent unsubstituted carbon atoms via arene oxide formation leading to the formation of water soluble metabolites. Toxicological studies have demonstrated that the most toxic PCB congeners, isosteriomers of tetrachlorodibenzo-p-dioxin (TCDD), require no metabolic activation. These compounds have chlorine atoms in the meta and para positions of both rings. It may be concluded that the structures of PCB congeners and isomers which favor induction of cytochrome P-448 are also those which are toxic and resist metabolism. It is the objective of the present study to determine if the heavy fat bodies of the female turtle provide a sufficiently large sink to retain the toxic congeners and prevent their incorporation into the eggs.

  10. Intraoperative radiation therapy in recurrent ovarian cancer

    SciTech Connect (OSTI)

    Yap, O.W. Stephanie . E-mail: stbeast@stanford.edu; Kapp, Daniel S.; Teng, Nelson N.H.; Husain, Amreen

    2005-11-15

    Purpose: To evaluate disease outcomes and complications in patients with recurrent ovarian cancer treated with cytoreductive surgery and intraoperative radiation therapy (IORT). Methods and Materials: A retrospective study of 24 consecutive patients with ovarian carcinoma who underwent secondary cytoreduction and intraoperative radiation therapy at our institution between 1994 and 2002 was conducted. After optimal cytoreductive surgery, IORT was delivered with orthovoltage X-rays (200 kVp) using individually sized and beveled cone applications. Outcomes measures were local control of disease, progression-free interval, overall survival, and treatment-related complications. Results: Of these 24 patients, 22 were available for follow-up analysis. Additional treatment at the time of and after IORT included whole abdominopelvic radiation, 9; pelvic or locoregional radiation, 5; chemotherapy, 6; and no adjuvant treatment, 2. IORT doses ranged from 9-14 Gy (median, 12 Gy). The anatomic sites treated were pelvis (sidewalls, vaginal cuff, presacral area, anterior pubis), para-aortic and paracaval lymph node beds, inguinal region, or porta hepatitis. At a median follow-up of 24 months, 5 patients remain free of disease, whereas 17 patients have recurred, of whom 4 are alive with disease and 13 died from disease. Five patients recurred within the radiation fields for a locoregional relapse rate of 32% and 12 patients recurred at distant sites with a median time to recurrence of 13.7 months. Five-year overall survival was 22% with a median survival of 26 months from time of IORT. Nine patients (41%) experienced Grade 3 toxicities from their treatments. Conclusion: In carefully selected patients with locally recurrent ovarian cancer, combined IORT and tumor reductive surgery is reasonably tolerated and may contribute to achieving local control and disease palliation.

  11. Metal ion complexation by ionizable crown ethers. Final report, January 1, 1988--June 30, 1994

    SciTech Connect (OSTI)

    Bartsch, R.A.

    1994-12-31

    During the report period a variety of new lipophilic ionizable crown ethers with pendent proton-ionizable groups has been synthesized. The ligands possess one or more ionizable group (carboxylic acid, phosphonic acid monoethyl ester, para-nitrophenol, phosphonic acid) attached to crown ether, monoazacrown ether or diazacrown ether frameworks. These novel chelating agents have either pendent or inward-facing proton-ionizable groups. Such lipophilic proton-ionizable crown ethers are designed for use in multiphase metal ion separations (solvent extraction, liquid membrane transport). In addition a series of proton-ionizable crown ethers without lipophilic groups was prepared to study how structural variations within the ligand influence metal ion complexation in homogeneous media as assessed by NMR spectroscopy or titration calorimetry. A third class of new metal ion-complexing agents is a series of lipophilic acyclic polyether dicarboxylic acids. Competitive solvent extractions of alkali metal and alkaline earth cations and of the mixed species have been conducted to reveal the influence of ring size, nature and attachment site of the lipophilic group, sidearm length, and proton-ionizable group identity and location upon the selectivity and efficiency of metal ion complexation. In addition to such studies of structural variation within the lipophilic proton-ionizable crown ether, the effect of changing the organic solvent and variation of the stripping conditions have been assessed. The influence of structural variations within lipophilic acyclic polyether dicarboxylic acids upon competitive solvent extraction of alkaline earth cations has been probed. Also a new chromogenic, di-ionizable crown ether with extremely high selectivity for Hg{sup 2+} has been discovered.

  12. Ultraviolet stimulation of hydrogen peroxide production using aminoindazole, diaminopyridine, and phenylenediamine solid polymer complexes of Zn(II)

    SciTech Connect (OSTI)

    Hayes, Jennifer A.; Schubert, David M.; Amonette, James E.; Nachimuthu, Ponnusamy; Disselkamp, Robert S.

    2008-06-25

    Hydrogen peroxide is a valuable chemical commodity whose production relies on expensive methods. If an efficient, sustainable, and inexpensive solar-mediated production method could be developed from the reaction between dioxygen and water then its use as a fuel may be possible and gain acceptance. Hydrogen peroxide at greater than 10 M possesses a high specific energy, is environmentally clean, and is easily stored. However, the current method of manufacturing H2O2 via the anthraquinone process is environmentally unfriendly making the unexplored nature of its photochemical production from solar irradiation of interest. Here the concentration and quantum yield of hydrogen peroxide produced in an ultraviolet (UV-B) irradiated environment using aromatic and nitrogen-heterocyclic ring complexes of zinc(II) as solid substrates was studied. The amino-substituted isomers of the substrates indazole, pyridine, and phenylenediamine solid polymer complexes are examined. Samples exposed to the ambient atmosphere (e.g., aerated) were irradiated with a low power lamp with emission from 280-360 nm. Irradiation of various zinc complexes revealed Zn-5-aminoindazole to have the greatest first-day production of 63 mM/day with a 37% quantum yield. Para-phenylenediamine (PPAM) showed the greatest long-term stability and thus suggests H2O2 is produced photocatalytically. Isomeric forms of the catalysts organic components (e.g., amino groups) did have an effect on the production. Irradiation of diaminopyridine isomers indicated 2,3-diamino and 3,4-diamino structures were the most productive, each generating 32 mM/day hydrogen peroxide. However, the 2,5-diamino isomer showed no peroxide production. A significant decrease in hydrogen peroxide production in all but PPAM was noticed in the samples, suggesting the possibility of a catalyst poisoning mechanism. The samples ability to produce H2O2 is rationalized by proposing a reaction mechanism and examining the stability of the resonance

  13. Formation of different isotopomers of chloronium in the interstellar medium

    SciTech Connect (OSTI)

    Majumdar, Liton; Das, Ankan; Chakrabarti, Sandip K.

    2014-02-20

    The main focus of this paper is to explore the possibility of finding two deuterated isotopomers of H{sub 2}Cl{sup +} (chloronium) in and around the interstellar medium. The presence of a chloronium ion has recently been confirmed by the Herschel Space Observatory's Heterodyne Instrument for the far-infrared. It observed para-chloronium toward six sources in the Galaxy. To date the existence of its deuterated isotopomers (HDCl{sup +} and D{sub 2}Cl{sup +}) have not been discussed in the literature. We find that these deuterated gas phase ions could be destroyed by various ion-molecular reactions, dissociative recombination (DR), and cosmic rays (CRs). We compute all of the ion-molecular (polar) reaction rates by using the parameterized trajectory theory and the ion-molecular (non-polar) reaction rates by using the Langevin theory. For DR- and CR-induced reactions, we adopt two well-behaved rate formulas. We also include these rate coefficients in our large gas-grain chemical network to study the chemical evolution of these species around the outer edge of the cold, dense cloud. In order to study spectral properties of the chloronium ion and its two deuterated isotopomers, we have carried out quantum chemical simulations. We calculated ground-state properties of these species by employing second-order Moller-Plesset perturbation theory (MP2) along with quadruple-zeta correlation consistent (aug-cc-pVQZ) basis set. Infrared and electronic absorption spectra of these species are calculated by using the same level of theory. The MP2/aug-cc-pVQZ level of theory is used to report the different spectroscopic constants of these gas phase species. These spectroscopic constants are essential to predict the rotational transitions of these species. Our predicted column densities of D{sub 2}Cl{sup +}, HDCl{sup +}, along with spectral information may enable their future identification around outer edges of cold, dark clouds.

  14. Synthesis and structural characterization of [eta superscript 3]-allyl([alpha]-diimine)nickel(II) complexes bearing trimethylsilyl groups

    SciTech Connect (OSTI)

    Ionkin, Alex S.; Marshall, William J.

    2012-02-10

    A set of isomeric para- and meta-trimethylsilylphenyl ortho-substituted N,N-phenyl {alpha}-diimine ligands [(Ar-N C(Me)-(Me)C N-Ar) Ar=2,6-di(4-trimethylsilylphenyl)phenyl (16); Ar=2,6-di(3-trimethylsilylphenyl)phenyl (17)] have been synthesized through a two-step procedure. The palladium-catalyzed cross-coupling reaction between 2,6-dibromophenylamine (7) and 4-trimethylsilylphenylboronic acid (8), 3-trimethylsilylphenylboronic acid (9) was used to prepare 4,4-bis(trimethylsilyl)-[1,1;3,1]terphenyl-2-ylamine (10) and 3,3-bis(trimethylsilyl)-[1,1;3,1]terphenyl-2-ylamine (11). The di-1-adamantylphosphine oxide Ad{sub 2}P(O)H (13) and di-tert-butyl-trimethylsilylanylmethylphosphine tert-Bu{sub 2}P-CH{sub 2}-SiMe{sub 3} (14) were used for the first time as ligands for the Suzuki coupling. The condensation of 2,2,3,3-tetramethoxybutane (15) with anilines 10 and 11 afforded {alpha}-diimines 16 and 17. The reaction of {pi}-allylnickel chloride dimer (18), {alpha}-diimines (16), (17) and sodium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate (BAF) (19) or silver hexafluoroantimonate (20) led to two sets of isomeric complexes [{eta}{sup 3}-allyl(Ar-N C(Me)-(Me)C N-Ar)Ni]{sup +} X{sup -}, [Ar=2,6-di(4-trimethylsilylphenyl)phenyl, X=BAF (3), X=SbF6 (4); Ar=2,6-di(3-trimethylsilylphenyl)phenyl, X=BAF (5), X=SbF6 (6)]. The steric repulsion of closely positioned trimethylsilyl groups in 4 caused the distortion of the nickel square planar coordination by 17.6{sup o} according to X-ray analysis.

  15. Constructing polyatomic potential energy surfaces by interpolating diabatic Hamiltonian matrices with demonstration on green fluorescent protein chromophore

    SciTech Connect (OSTI)

    Park, Jae Woo; Rhee, Young Min

    2014-04-28

    Simulating molecular dynamics directly on quantum chemically obtained potential energy surfaces is generally time consuming. The cost becomes overwhelming especially when excited state dynamics is aimed with multiple electronic states. The interpolated potential has been suggested as a remedy for the cost issue in various simulation settings ranging from fast gas phase reactions of small molecules to relatively slow condensed phase dynamics with complex surrounding. Here, we present a scheme for interpolating multiple electronic surfaces of a relatively large molecule, with an intention of applying it to studying nonadiabatic behaviors. The scheme starts with adiabatic potential information and its diabatic transformation, both of which can be readily obtained, in principle, with quantum chemical calculations. The adiabatic energies and their derivatives on each interpolation center are combined with the derivative coupling vectors to generate the corresponding diabatic Hamiltonian and its derivatives, and they are subsequently adopted in producing a globally defined diabatic Hamiltonian function. As a demonstration, we employ the scheme to build an interpolated Hamiltonian of a relatively large chromophore, para-hydroxybenzylidene imidazolinone, in reference to its all-atom analytical surface model. We show that the interpolation is indeed reliable enough to reproduce important features of the reference surface model, such as its adiabatic energies and derivative couplings. In addition, nonadiabatic surface hopping simulations with interpolation yield population transfer dynamics that is well in accord with the result generated with the reference analytic surface. With these, we conclude by suggesting that the interpolation of diabatic Hamiltonians will be applicable for studying nonadiabatic behaviors of sizeable molecules.

  16. Tectonic evolution of Brazilian equatorial continental margin basins

    SciTech Connect (OSTI)

    Azevedo, R.P. )

    1993-02-01

    The structural style and stratigraphic relationships of sedimentary basins along the Brazilian Equatorial Atlantic Continental Margin were used to construct an empirical tectonic model for the development of ancient transform margins. The model is constrained by detailed structural and subsidence analyses of several basins along the margin. The structural framework of the basins was defined at shallow and deep levels by the integration of many geophysical and geological data sets. The Barreirinhas and Para-Maranhao Basins were divided in three tectonic domains: the Tutoia, Caete, and Tromai subbasins. The Caete area is characterized by northwest-southeast striking and northeast-dipping normal faults. A pure shear mechanism of basin formation is suggested for its development. The structure of the Tutoia and Tromai subbasins are more complex and indicative of a major strike-slip component with dextral sense of displacement, during early stages of basin evolution. These two later subbasins were developed on a lithosphere characterized by an abrupt transition (<50 km wide) from an unstretched continent to an oceanic lithosphere. The subsidence history of these basins do not comply with the classical models developed for passive margins or continental rifting. The thermo-mechanical model proposed for the Brazilian equatorial margin includes heterogeneous stretching combined with shearing at the plate margin. The tectonic history comprises: (1) Triassic-Jurassic limited extension associated with the Central Atlantic evolution; (2) Neocomian intraplate deformation consisting of strike-slip reactivation of preexisting shear zones; (3) Aptian-Cenomanian two-phase period of dextral shearing; and (4) Late Cretaceous-Cenozoic sea-floor spreading.

  17. Waste form product characteristics

    SciTech Connect (OSTI)

    Taylor, L.L.; Shikashio, R.

    1995-01-01

    The Department of Energy has operated nuclear facilities at the Idaho National Engineering Laboratory (INEL) to support national interests for several decades. Since 1953, it has supported the development of technologies for the storage and reprocessing of spent nuclear fuels (SNF) and the resultant wastes. However, the 1992 decision to discontinue reprocessing of SNF has left nearly 768 MT of SNF in storage at the INEL with unspecified plans for future dispositioning. Past reprocessing of these fuels for uranium and other resource recovery has resulted in the production of 3800 M{sup 3} calcine and a total inventory of 7600 M{sup 3} of radioactive liquids (1900 M{sup 3} destined for immediate calcination and the remaining sodium-bearing waste requiring further treatment before calcination). These issues, along with increased environmental compliance within DOE and its contractors, mandate operation of current and future facilities in an environmentally responsible manner. This will require satisfactory resolution of spent fuel and waste disposal issues resulting from the past activities. A national policy which identifies requirements for the disposal of SNF and high level wastes (HLW) has been established by the Nuclear Waste Policy Act (NWPA) Sec.8,(b) para(3)) [1982]. The materials have to be conditioned or treated, then packaged for disposal while meeting US Environmental Protection Agency (EPA) and Nuclear Regulatory Commission (NRC) regulations. The spent fuel and HLW located at the INEL will have to be put into a form and package that meets these regulatory criteria. The emphasis of Idaho Chemical Processing Plant (ICPP) future operations has shifted toward investigating, testing, and selecting technologies to prepare current and future spent fuels and waste for final disposal. This preparation for disposal may include mechanical, physical and/or chemical processes, and may differ for each of the various fuels and wastes.

  18. SHOCK-ENHANCED C{sup +} EMISSION AND THE DETECTION OF H{sub 2}O FROM THE STEPHAN'S QUINTET GROUP-WIDE SHOCK USING HERSCHEL

    SciTech Connect (OSTI)

    Appleton, P. N.; Lord, S.; Lu, N.; Guillard, P.; Boulanger, F.; Pineau des Forts, G.; Cluver, M. E.; Konstantopoulos, I.; Ogle, P.; Falgarone, E.; Duc, P.-A.; Gallagher, S.; Gao, Y.; Jarrett, T.; Lisenfeld, U.; Peterson, B. W.; Struck, C.; Sturm, E.; Tuffs, R.; and others

    2013-11-01

    We present the first Herschel spectroscopic detections of the [O I] 63 ?m and [C II] 158 ?m fine-structure transitions, and a single para-H{sub 2}O line from the 35 15 kpc{sup 2} shocked intergalactic filament in Stephan's Quintet. The filament is believed to have been formed when a high-speed intruder to the group collided with a clumpy intergroup gas. Observations with the PACS spectrometer provide evidence for broad (>1000 km s{sup 1}) luminous [C II] line profiles, as well as fainter [O I] 63 ?m emission. SPIRE FTS observations reveal water emission from the p-H{sub 2}O (1{sub 11}-0{sub 00}) transition at several positions in the filament, but no other molecular lines. The H{sub 2}O line is narrow and may be associated with denser intermediate-velocity gas experiencing the strongest shock-heating. The [C II]/PAH{sub tot} and [C II]/FIR ratios are too large to be explained by normal photo-electric heating in photodissociation regions. H II region excitation or X-ray/cosmic-ray heating can also be ruled out. The observations lead to the conclusion that a large fraction the molecular gas is diffuse and warm. We propose that the [C II], [O I], and warm H{sub 2} line emission is powered by a turbulent cascade in which kinetic energy from the galaxy collision with the intergalactic medium is dissipated to small scales and low velocities, via shocks and turbulent eddies. Low-velocity magnetic shocks can help explain both the [C II]/[O I] ratio, and the relatively high [C II]/H{sub 2} ratios observed. The discovery that [C II] emission can be enhanced, in large-scale turbulent regions in collisional environments, has implications for the interpretation of [C II] emission in high-z galaxies.

  19. THE CHEMICAL AND RADIATION RESISTANCE OF POLYPHENYLENE SULFIIDE AS ENCOUNTERED IN THE MODULAR CAUSTIC SIDE SOLVENT EXTRACTION PROCESSES

    SciTech Connect (OSTI)

    Fondeur, F.; Herman, D.; Poirier, M.; Fink, S.

    2011-06-30

    Polyphenylene sulfide (PPS) is a semicrystalline polymer with excellent engineering plastic properties and suitable processing temperatures. PPS can also be made containing branches (using a trifunctional monomer) and with crosslinked microstructure (when curing the monomer at high temperature in the presence of oxygen). PPS is made from the condensation reaction between para-dichlorobenzene and sodium sulfide with the assistance of a catalyst (to lower the activation barrier). The synthesis conditions for making PPS has evolved since its invention in the 1960's to the optimal conditions developed by the Philips Corporation in the 1970's. The resulting polymer consists of chemically stable molecular moieties such as benzene rings and ether like sulfur linkages between the aromatic rings. Polyphenylene sulfide (PPS) is extremely resistant to gamma irradiation, caustic solution, and dilute nitric acid. PPS is the material of construction for the coalescers used in the Modular Caustic-Side Solvent Extraction Unit (MCU). After applying the equivalent of 3.3 E8 rad (330 Mrad), or the equivalent of 11 years of gamma irradiation (assuming a stripping solution concentration of 7.5 Ci/gal), and several months of exposures to 3M caustic solution and caustic salt simulant, no dimensional changes nor chemical changes were detected in PPS whether the PPS was in fiber form or in a composite with E-glass fibers. However, PPS acts as a media for heterogeneous nucleation. In particular, PPS appears to favor aluminosilicate formation in saturated solutions of aluminum and silicon in caustic environments. Parallel testing, in progress, is examining the stability of PPS when exposed to the new solvent formulation under development for MCU. Preliminary data, after two months of exposure, demonstrates PPS is stable to the new solvent.

  20. VisIO: enabling interactive visualization of ultra-scale, time-series data via high-bandwidth distributed I/O systems

    SciTech Connect (OSTI)

    Mitchell, Christopher J; Ahrens, James P; Wang, Jun

    2010-10-15

    Petascale simulations compute at resolutions ranging into billions of cells and write terabytes of data for visualization and analysis. Interactive visuaUzation of this time series is a desired step before starting a new run. The I/O subsystem and associated network often are a significant impediment to interactive visualization of time-varying data; as they are not configured or provisioned to provide necessary I/O read rates. In this paper, we propose a new I/O library for visualization applications: VisIO. Visualization applications commonly use N-to-N reads within their parallel enabled readers which provides an incentive for a shared-nothing approach to I/O, similar to other data-intensive approaches such as Hadoop. However, unlike other data-intensive applications, visualization requires: (1) interactive performance for large data volumes, (2) compatibility with MPI and POSIX file system semantics for compatibility with existing infrastructure, and (3) use of existing file formats and their stipulated data partitioning rules. VisIO, provides a mechanism for using a non-POSIX distributed file system to provide linear scaling of 110 bandwidth. In addition, we introduce a novel scheduling algorithm that helps to co-locate visualization processes on nodes with the requested data. Testing using VisIO integrated into Para View was conducted using the Hadoop Distributed File System (HDFS) on TACC's Longhorn cluster. A representative dataset, VPIC, across 128 nodes showed a 64.4% read performance improvement compared to the provided Lustre installation. Also tested, was a dataset representing a global ocean salinity simulation that showed a 51.4% improvement in read performance over Lustre when using our VisIO system. VisIO, provides powerful high-performance I/O services to visualization applications, allowing for interactive performance with ultra-scale, time-series data.

  1. Establishment of Lipolexis oregmae (Hymenoptera: Aphidiidae) in a classical biological control program directed against the brown citrus aphid (Homoptera: Aphididae) in Florida

    SciTech Connect (OSTI)

    Persad, A.B.; Hoy, M.A.; Ru Nguyen

    2007-03-15

    Guam, evaluado en cuarentena, criado en masa y liberado en huertos de citricos en un programa de control biologico clasico dirigido contra el afido pardo de citricos, Toxoptera citricida Kirkaldy. Se hicieron liberaciones de 20,200, 12,100, y 1,260 adultos de L. oregmae a traves de la Florida durante los anos de 2000, 2001, y 2002, respectivamente. Para determinar si L. oregmae ha logrado en establecer, se realizaron sondeos a traves del estado empezando en el verano del 2001 y continuando hasta el final del verano del 2003. El parasitismo durante 2001 y 2002 fue evaluado con el mantenimiento de individuos del afido pardo de los citricos en el laboratorio hasta que los adultos emergieron. Lipolexis oregmae fue encontrado en 10 sitios en 7 condados y con tasas de parasitismo en 4 sitios en 3 condados entre 0.7 a 3.3% en el 2001 y 2002, respectivamente. Las pruebas del laboratorio indicaron que las tasas altas de mortalidad fueron posibles si los afidos con parasitos recolectados en el campo fueron mantenidos en bolsas plasticas, entonces un ensayo molecular fue usado con lo que permitio la deteccion de inmaduros de L. oregmae dentro de los hospederos de afidos inmediatamente despues de la recoleccion. El ensayo molecular fue usado en el 2003 con individuos del afido pardo de los citricos y con otras especies de afidos recolectados sobre citricos, malezas y hortalizas cerca de los sitios donde los parasitoides fueron liberados anteriormente; inmaduros de L. oregmae fueron detectados en individuos del afido negro de los citricos, el afido del caupi, el afido spirea y el afido del melon, ademas del afido pardo de los citricos en 4 de los 8 condados muestreados, con la tasa del parasitismo entre 2.0 a12.9%, indicando que L. oregmae estaba estabecido y ampliamente distribuido. Las muestras tomadas en el Condado de Polk durante octobre del 2005 indicaron que L. oregmae ha persistido. La capacidad de L. oregmae para parasitar otras especies de afidos sobre citricos y otros

  2. TEMPORAL AND SPATIAL ASPECTS OF GAS RELEASE DURING THE 2010 APPARITION OF COMET 103P/HARTLEY 2

    SciTech Connect (OSTI)

    Mumma, M. J.; Bonev, B. P.; Villanueva, G. L.; Paganini, L.; DiSanti, M. A.; Gibb, E. L.; Keane, J. V.; Meech, K. J.; Blake, G. A.; Ellis, R. S.; Lippi, M.; Boehnhardt, H.; Magee-Sauer, K.

    2011-06-10

    We report measurements of eight primary volatiles (H{sub 2}O, HCN, CH{sub 4}, C{sub 2}H{sub 6}, CH{sub 3}OH, C{sub 2}H{sub 2}, H{sub 2}CO, and NH{sub 3}) and two product species (OH and NH{sub 2}) in comet 103P/Hartley 2 using high-dispersion infrared spectroscopy. We quantified the long- and short-term behavior of volatile release over a three-month interval that encompassed the comet's close approach to Earth, its perihelion passage, and flyby of the comet by the Deep Impact spacecraft during the EPOXI mission. We present production rates for individual species, their mixing ratios relative to water, and their spatial distributions in the coma on multiple dates. The production rates for water, ethane, HCN, and methanol vary in a manner consistent with independent measures of nucleus rotation, but mixing ratios for HCN, C{sub 2}H{sub 6}, and CH{sub 3}OH are independent of rotational phase. Our results demonstrate that the ensemble average composition of gas released from the nucleus is well defined and relatively constant over the three-month interval (September 18 through December 17). If individual vents vary in composition, enough diverse vents must be active simultaneously to approximate (in sum) the bulk composition of the nucleus. The released primary volatiles exhibit diverse spatial properties which favor the presence of separate polar and apolar ice phases in the nucleus, establish dust and gas release from icy clumps (and from the nucleus), and provide insights into the driver for the cyanogen (CN) polar jet. The spatial distributions of C{sub 2}H{sub 6} and HCN along the near-polar jet (UT October 19.5) and nearly orthogonal to it (UT October 22.5) are discussed relative to the origin of CN. The ortho-para ratio (OPR) of water was 2.85 {+-} 0.20; the lower bound (2.65) defines T{sub spin} > 32 K. These values are consistent with results returned from the Infrared Space Observatory in 1997.

  3. On the origin of donor O–H bond weakening in phenol-water complexes

    SciTech Connect (OSTI)

    Banerjee, Pujarini; Mukhopadhyay, Deb Pratim; Chakraborty, Tapas

    2015-11-28

    Matrix isolation infrared spectroscopy has been used to investigate intermolecular interactions in a series of binary O–H⋯O hydrogen bonded phenol-water complexes where water is the common acceptor. The interaction at the binding site has been tuned by incorporating multiple fluorine substitutions at different aromatic ring sites of the phenol moiety. The spectral effects for the aforesaid chemical changes are manifested in the infrared spectra of the complexes as systematic increase in spectral shift of the phenolic O–H stretching fundamental (Δν{sub O–H}). While ν{sub O–H} bands of the monomers of all the fluorophenols appear within a very narrow frequency range, the increase in Δν{sub O–H} of the complexes from phenol to pentafluorophenol is very large, nearly 90%. The observed values of Δν{sub O–H} do not show a linear correlation with the total binding energies (ΔE{sub b}) of the complexes, expected according to Badger-Bauer rule. However, in the same Δν{sub O–H} vs ΔE{sub b} plot, nice linear correlations are revealed if the complexes of ortho-fluorophenols are treated separately from their meta/para-substituted analogues. The observations imply that in spite of having the same binding site (O–H⋯O) and the same chemical identities (phenolic), the complexes of ortho and non-ortho fluorophenols do not belong, from the viewpoint of detailed molecular interactions, to a homologous series. Linear correlations of Δν{sub O–H} are, however, observed with respect to the electrostatic component of ΔE{sub b} as well as the quantum mechanical charge transfer interaction energy (E{sub CT}). From quantitative viewpoint, the latter correlation along with the associated electronic structure parameters appears more satisfactory. It has also been noted that the observed Δν{sub O–H} values of the complexes display a linear relationship with the aqueous phase pK{sub a} values of the respective phenol derivatives.

  4. AIJ in the Non-Energy Sector in India: Opportunities and Concerns

    SciTech Connect (OSTI)

    Ravindranath, N.H.; Meili, A.; Anita, R.

    1998-11-01

    Although the U.N. Framework Convention on Climate Change (FCCC) has been signed and ratified by 168 countries, global greenhouse gas (GHG) emissions have increased substantially since the 1992 Rio Summit. In both developing countries (DCs) and industrialized countries (ICs), there has been a need to find mechanisms to facilitate environmentally sound mitigation strategies. This need led to the formation of Activities Implemented Jointly (AIJ) at the first Conference-of the Parties (COP) in 1995. In Article 4A, para 2D, the COP established an AIJ pilot phase in which Annex I (IC) countries would enter into agreements to implement activities jointly with non-Annex I parties. DCs would engage in AIJ on a purely voluntary basis and all AIJ projects should be compatible with and supportive of national environment and development goals. AIJ does not imply GHG reduction commitments by DCs. Neither do all projects undertaken during the pilot phase qualify as a fulfillment of current commitment s of Annex I parties under the COP. The current pilot phase for AIJ ends in the year 2000, a date which may be extended. Current AIJ activities are largely focused on the energy sector. The Nordic countries, for example, feel that the most important potential areas for cooperation in AIJ are fuel conversion, more effective energy production, increased energy efficiency, and reforms in energy-intensive industry (Nordic Council of Ministers, 1995). Denmark does not want to include non-energy sector projects such as carbon sink enhancement projects in the pilot phase (Nordic Council of Ministers, 1995). However, other countries, including the US, have already funded a number of forestry sector projects (Development Alternatives, 1997). Moreover, energy-sector projects involving high technology or capital-intensive technology are often a source of controversy between DCs and ICs regarding the kind of technology transferred and sharing of costs and benefits. Further, the pilot phase

  5. Interval Between Hysterectomy and Start of Radiation Treatment Is Predictive of Recurrence in Patients With Endometrial Carcinoma

    SciTech Connect (OSTI)

    Cattaneo, Richard; Hanna, Rabbie K.; Jacobsen, Gordon; Elshaikh, Mohamed A.

    2014-03-15

    Purpose: Adjuvant radiation therapy (RT) has been shown to improve local control in patients with endometrial carcinoma. We analyzed the impact of the time interval between hysterectomy and RT initiation in patients with endometrial carcinoma. Methods and Materials: In this institutional review board-approved study, we identified 308 patients with endometrial carcinoma who received adjuvant RT after hysterectomy. All patients had undergone hysterectomy, oophorectomy, and pelvic and para-aortic lymph node evaluation from 1988 to 2010. Patients' demographics, pathologic features, and treatments were compared. The time interval between hysterectomy and the start of RT was calculated. The effects of time interval on recurrence-free (RFS), disease-specific (DSS), and overall survival (OS) were calculated. Following univariate analysis, multivariate modeling was performed. Results: The median age and follow-up for the study cohort was 65 years and 72 months, respectively. Eighty-five percent of the patients had endometrioid carcinoma. RT was delivered with high-dose-rate brachytherapy alone (29%), pelvic RT alone (20%), or both (51%). Median time interval to start RT was 42 days (range, 21-130 days). A total of 269 patients (74%) started their RT <9 weeks after undergoing hysterectomy (group 1) and 26% started ≥9 weeks after surgery (group 2). There were a total of 43 recurrences. Tumor recurrence was significantly associated with treatment delay of ≥9 weeks, with 5-year RFS of 90% for group 1 compared to only 39% for group 2 (P<.001). On multivariate analysis, RT delay of ≥9 weeks (P<.001), presence of lymphovascular space involvement (P=.001), and higher International Federation of Gynecology and Obstetrics grade (P=.012) were independent predictors of recurrence. In addition, RT delay of ≥9 weeks was an independent significant predictor for worse DSS and OS (P=.001 and P=.01, respectively). Conclusions: Delay in administering adjuvant RT after hysterectomy was

  6. Crystallographic Analysis of Active Site Contributions to Regiospecificity in the Diiron Enzyme Toluene 4-Monooxygenase

    SciTech Connect (OSTI)

    Bailey, Lucas J.; Acheson, Justin F.; McCoy, Jason G.; Elsen, Nathaniel L.; Phillips, Jr., George N.; Fox, Brian G.

    2014-10-02

    Crystal structures of toluene 4-monooxygenase hydroxylase in complex with reaction products and effector protein reveal active site interactions leading to regiospecificity. Complexes with phenolic products yield an asymmetric {mu}-phenoxo-bridged diiron center and a shift of diiron ligand E231 into a hydrogen bonding position with conserved T201. In contrast, complexes with inhibitors p-NH{sub 2}-benzoate and p-Br-benzoate showed a {mu}-1,1 coordination of carboxylate oxygen between the iron atoms and only a partial shift in the position of E231. Among active site residues, F176 trapped the aromatic ring of products against a surface of the active site cavity formed by G103, E104 and A107, while F196 positioned the aromatic ring against this surface via a {pi}-stacking interaction. The proximity of G103 and F176 to the para substituent of the substrate aromatic ring and the structure of G103L T4moHD suggest how changes in regiospecificity arise from mutations at G103. Although effector protein binding produced significant shifts in the positions of residues along the outer portion of the active site (T201, N202, and Q228) and in some iron ligands (E231 and E197), surprisingly minor shifts (<1 {angstrom}) were produced in F176, F196, and other interior residues of the active site. Likewise, products bound to the diiron center in either the presence or absence of effector protein did not significantly shift the position of the interior residues, suggesting that positioning of the cognate substrates will not be strongly influenced by effector protein binding. Thus, changes in product distributions in the absence of the effector protein are proposed to arise from differences in rates of chemical steps of the reaction relative to motion of substrates within the active site channel of the uncomplexed, less efficient enzyme, while structural changes in diiron ligand geometry associated with cycling between diferrous and diferric states are discussed for their potential

  7. Fluoroalkyl and Alkyl Chains Have Similar Hydrophobicities in Binding to the “Hydrophobic Wall” of Carbonic Anhydrase

    SciTech Connect (OSTI)

    J Mecinovic; P Snyder; K Mirica; S Bai; E Mack; R Kwant; D Moustakas; A Heroux; G Whitesides

    2011-12-31

    The hydrophobic effect, the free-energetically favorable association of nonpolar solutes in water, makes a dominant contribution to binding of many systems of ligands and proteins. The objective of this study was to examine the hydrophobic effect in biomolecular recognition using two chemically different but structurally similar hydrophobic groups, aliphatic hydrocarbons and aliphatic fluorocarbons, and to determine whether the hydrophobicity of the two groups could be distinguished by thermodynamic and biostructural analysis. This paper uses isothermal titration calorimetry (ITC) to examine the thermodynamics of binding of benzenesulfonamides substituted in the para position with alkyl and fluoroalkyl chains (H{sub 2}NSO{sub 2}C{sub 6}H{sub 4}-CONHCH{sub 2}(CX{sub 2}){sub n}CX{sub 3}, n = 0-4, X = H, F) to human carbonic anhydrase II (HCA II). Both alkyl and fluoroalkyl substituents contribute favorably to the enthalpy and the entropy of binding; these contributions increase as the length of chain of the hydrophobic substituent increases. Crystallography of the protein-ligand complexes indicates that the benzenesulfonamide groups of all ligands examined bind with similar geometry, that the tail groups associate with the hydrophobic wall of HCA II (which is made up of the side chains of residues Phe131, Val135, Pro202, and Leu204), and that the structure of the protein is indistinguishable for all but one of the complexes (the longest member of the fluoroalkyl series). Analysis of the thermodynamics of binding as a function of structure is compatible with the hypothesis that hydrophobic binding of both alkyl and fluoroalkyl chains to hydrophobic surface of carbonic anhydrase is due primarily to the release of nonoptimally hydrogen-bonded water molecules that hydrate the binding cavity (including the hydrophobic wall) of HCA II and to the release of water molecules that surround the hydrophobic chain of the ligands. This study defines the balance of enthalpic and

  8. C/2013 R1 (Lovejoy) at IR wavelengths and the variability of CO abundances among Oort Cloud comets

    SciTech Connect (OSTI)

    Paganini, L.; Mumma, M. J.; Villanueva, G. L.; Bonev, B. P.; DiSanti, M. A.; Keane, J. V.; Meech, K. J.; Blake, G. A.; Gibb, E. L.

    2014-08-20

    We report production rates, rotational temperatures, and related parameters for gases in C/2013 R1 (Lovejoy) using the Near InfraRed SPECtrometer at the Keck Observatory, on six UT dates spanning heliocentric distances (R{sub h} ) that decreased from 1.35 AU to 1.16 AU (pre-perihelion). We quantified nine gaseous species (H{sub 2}O, OH*, CO, CH{sub 4}, HCN, C{sub 2}H{sub 6}, CH{sub 3}OH, NH{sub 3}, and NH{sub 2}) and obtained upper limits for two others (C{sub 2}H{sub 2} and H{sub 2}CO). Compared with organics-normal comets, our results reveal highly enriched CO, (at most) slightly enriched CH{sub 3}OH, C{sub 2}H{sub 6}, and HCN, and CH{sub 4} consistent with {sup n}ormal{sup ,} yet depleted, NH{sub 3}, C{sub 2}H{sub 2}, and H{sub 2}CO. Rotational temperatures increased from ?50 K to ?70 K with decreasing R{sub h} , following a power law in R{sub h} of 2.0 0.2, while the water production rate increased from 1.0 to 3.9 10{sup 28} molecules s{sup 1}, following a power law in R{sub h} of 4.7 0.9. The ortho-para ratio for H{sub 2}O was 3.01 0.49, corresponding to spin temperatures (T {sub spin}) ? 29 K (at the 1? level). The observed spatial profiles for these emissions showed complex structures, possibly tied to nucleus rotation, although the cadence of our observations limits any definitive conclusions. The retrieved CO abundance in Lovejoy is more than twice the median value for comets in our IR survey, suggesting this comet is enriched in CO. We discuss the enriched value for CO in comet C/2013 R1 in terms of the variability of CO among Oort Cloud comets.

  9. Transition Metal Catalyzed Hydroarylation of Multiple Bonds: Exploration of Second Generation Ruthenium Catalysts and Extension to Copper Systems

    SciTech Connect (OSTI)

    T. Brent Gunnoe

    2011-02-17

    , which has provided a comprehensive understanding of the impact of steric and electronic parameters of 'L' on the catalytic hydroarylation of olefins. (3) We have completed and published a detailed mechanistic study of stoichiometric aromatic C-H activation by TpRu(L)(NCMe)Ph (L = CO or PMe{sub 3}). These efforts have probed the impact of functionality para to the site of C-H activation for benzene substrates and have allowed us to develop a detailed model of the transition state for the C-H activation process. These results have led us to conclude that the C-H bond cleavage occurs by a {sigma}-bond metathesis process in which the C-H transfer is best viewed as an intramolecular proton transfer. (4) We have completed studies of Ru complexes possessing the N-heterocyclic carbene IMes (IMes = 1,3-bis-(2,4,6-trimethylphenyl)imidazol-2-ylidene). One of these systems is a unique four-coordinate Ru(II) complex that catalyzes the oxidative hydrophenylation of ethylene (in low yields) to produce styrene and ethane (utilizing ethylene as the hydrogen acceptor) as well as the hydrogenation of olefins, aldehydes and ketones. These results provide a map for the preparation of catalysts that are selective for oxidative olefin hydroarylation. (5) The ability of TpRu(PMe{sub 3})(NCMe)R systems to activate sp{sup 3} C-H bonds has been demonstrated including extension to subsequent C-C bond forming steps. These results open the door to the development of catalysts for the functionalization of more inert C-H bonds. (6) We have discovered that Pt(II) complexes supported by simple nitrogen-based ligands serve as catalysts for the hydroarylation of olefins. Given the extensive studies of Pt-based catalytic C-H activation, we believe these results will provide an entry point into an array of possible catalysts for hydrocarbon functionalization.

  10. IRS SCAN-MAPPING OF THE WASP-WAIST NEBULA (IRAS 16253-2429). I. DERIVATION OF SHOCK CONDITIONS FROM H{sub 2} EMISSION AND DISCOVERY OF 11.3 {mu}m PAH ABSORPTION

    SciTech Connect (OSTI)

    Barsony, Mary; Wolf-Chase, Grace A.; Ciardi, David R.

    2010-09-01

    The outflow driven by the Class 0 protostar, IRAS 16253-2429, is associated with bipolar cavities visible in scattered mid-infrared light, which we refer to as the Wasp-Waist Nebula. InfraRed Spectometer (IRS) scan mapping with the Spitzer Space Telescope of a {approx}1' x 2' area centered on the protostar was carried out. The outflow is imaged in six pure rotational (0-0 S(2) through 0-0 S(7)) H{sub 2} lines, revealing a distinct, S-shaped morphology in all maps. A source map in the 11.3 {mu}m polycyclic aromatic hydrocarbon (PAH) feature is presented in which the protostellar envelope appears in absorption. This is the first detection of absorption in the 11.3 {mu}m PAH feature. Spatially resolved excitation analysis of positions in the blue- and redshifted outflow lobes, with extinction-corrections determined from archival Spitzer 8 {mu}m imaging, shows remarkably constant temperatures of {approx}1000 K in the shocked gas. The radiated luminosity in the observed H{sub 2} transitions is found to be 1.94 {+-} 0.05 x 10{sup -5} L{sub sun} in the redshifted lobe and 1.86 {+-} 0.04 x 10{sup -5} L{sub sun} in the blueshifted lobe. These values are comparable to the mechanical luminosity of the flow. By contrast, the mass of hot (T {approx} 1000 K) H{sub 2} gas is 7.95 {+-} 0.19 x 10{sup -7} M{sub sun} in the redshifted lobe and 5.78 {+-} 0.17 x 10{sup -7} M{sub sun} in the blueshifted lobe. This is just a tiny fraction, of order 10{sup -3}, of the gas in the cold (30 K), swept-up gas mass derived from millimeter CO observations. The H{sub 2} ortho/para ratio of 3:1 found at all mapped points in this flow suggests previous passages of shocks through the gas. Comparison of the H{sub 2} data with detailed shock models of Wilgenbus et al. shows the emitting gas is passing through Jump (J-type) shocks. Pre-shock densities of 10{sup 4} cm{sup -3{<=}} n {sub H{<=}} 10{sup 5} cm{sup -3} are inferred for the redshifted lobe and n {sub H{<=}} 10{sup 3} cm{sup -3} for the

  11. The unexpectedly bright comet C/2012 F6 (Lemmon) unveiled at near-infrared wavelengths

    SciTech Connect (OSTI)

    Paganini, Lucas; DiSanti, Michael A.; Mumma, Michael J.; Villanueva, Geronimo L.; Bonev, Boncho P.; Keane, Jacqueline V.; Meech, Karen J.; Gibb, Erika L.; Boehnhardt, Hermann

    2014-01-01

    We acquired near-infrared spectra of the Oort cloud comet C/2012 F6 (Lemmon) at three different heliocentric distances (R {sub h}) during the comet's 2013 perihelion passage, providing a comprehensive measure of the outgassing behavior of parent volatiles and cosmogonic indicators. Our observations were performed pre-perihelion at R {sub h} = 1.2 AU with CRIRES (on 2013 February 2 and 4), and post-perihelion at R {sub h} = 0.75 AU with CSHELL (on March 31 and April 1) and R {sub h} = 1.74 AU with NIRSPEC (on June 20). We detected 10 volatile species (H{sub 2}O, OH* prompt emission, C{sub 2}H{sub 6}, CH{sub 3}OH, H{sub 2}CO, HCN, CO, CH{sub 4}, NH{sub 3}, and NH{sub 2}), and obtained upper limits for two others (C{sub 2}H{sub 2} and HDO). One-dimensional spatial profiles displayed different distributions for some volatiles, confirming either the existence of polar and apolar ices, or of chemically distinct active vents in the nucleus. The ortho-para ratio for water was 3.31 0.33 (weighted mean of CRIRES and NIRSPEC results), implying a spin temperature >37 K at the 95% confidence limit. Our (3?) upper limit for HDO corresponds to D/H < 2.45 10{sup 3} (i.e., <16 Vienna Standard Mean Ocean Water, VSMOW). At R {sub h} = 1.2 AU (CRIRES), the production rate for water was Q(H{sub 2}O) = 1.9 0.1 10{sup 29} s{sup 1} and its rotational temperature was T {sub rot} ? 69 K. At R {sub h} = 0.75 AU (CSHELL), we measured Q(H{sub 2}O) = 4.6 0.6 10{sup 29} s{sup 1} and T {sub rot} = 80 K on March 31, and 6.6 0.9 10{sup 29} s{sup 1} and T {sub rot} = 100 K on April 1. At R {sub h} = 1.74 AU (NIRSPEC), we obtained Q(H{sub 2}O) = 1.1 0.1 10{sup 29} s{sup 1} and T {sub rot} ? 50 K. The measured volatile abundance ratios classify comet C/2012 F6 as rather depleted in C{sub 2}H{sub 6} and CH{sub 3}OH, while HCN, CH{sub 4}, and CO displayed abundances close to their median values found among comets. H{sub 2}CO was the only volatile showing a relative enhancement

  12. HIGHLY DEPLETED ETHANE AND MILDLY DEPLETED METHANOL IN COMET 21P/GIACOBINI-ZINNER: APPLICATION OF A NEW EMPIRICAL {nu}{sub 2}-BAND MODEL FOR CH{sub 3}OH NEAR 50 K

    SciTech Connect (OSTI)

    DiSanti, M. A.; Bonev, B. P.; Villanueva, G. L.; Mumma, M. J.

    2013-01-20

    We obtained infrared spectra of Comet 21P/Giacobini-Zinner (hereafter 21P/GZ) using NIRSPEC at Keck II on UT 2005 June 3, approximately one month before perihelion, that simultaneously sampled H{sub 2}O, C{sub 2}H{sub 6}, and CH{sub 3}OH. Our production rate for H{sub 2}O (3.885 {+-} 0.074 Multiplication-Sign 10{sup 28} molecules s{sup -1}) was consistent with that measured during other apparitions of 21P/GZ as retrieved from optical, infrared, and radio observations. Our analysis also provided values for rotational temperature (T {sub rot} = 51 {+-} 3 K) and the abundance ratio of ortho and para spin populations for water (OPR = 2.99 {+-} 0.23, implying a spin temperature exceeding 50 K). Six Q-branches in the {nu}{sub 7} band of C{sub 2}H{sub 6} provided a production rate (5.27 {+-} 0.90 Multiplication-Sign 10{sup 25} s{sup -1}) that corresponded to an abundance ratio of 0.136 {+-} 0.023 Multiplication-Sign 10{sup -2} relative to H{sub 2}O, confirming the previously reported strong depletion of C{sub 2}H{sub 6} from IR observations during the 1998 apparition, and in qualitative agreement with the depletion of C{sub 2} known from optical studies of 21P/GZ. For CH{sub 3}OH, we applied our recently published quantum model for the {nu}{sub 3} band to obtain a rotational temperature (48{sup +10}/{sub -7} K) consistent with that obtained for H{sub 2}O. In addition, we developed a new empirical model for the CH{sub 3}OH {nu}{sub 2} band, based on observations of Comet 8P/Tuttle with NIRSPEC. The application of our {nu}{sub 2} model to 21P/GZ yielded a production rate in agreement with that obtained from the {nu}{sub 3} band. Combining results from both {nu}{sub 2} and {nu}{sub 3} bands provided a production rate (47.5 {+-} 4.4 Multiplication-Sign 10{sup 25} s{sup -1}) that corresponded to an abundance ratio of 1.22 {+-} 0.11 Multiplication-Sign 10{sup -2} relative to H{sub 2}O in 21P/GZ, indicating mild depletion of CH{sub 3}OH. Together with observations of 21P/GZ in

  13. Secure Storage Architectures

    SciTech Connect (OSTI)

    Aderholdt, Ferrol; Caldwell, Blake A; Hicks, Susan Elaine; Koch, Scott M; Naughton, III, Thomas J; Pogge, James R; Scott, Stephen L; Shipman, Galen M; Sorrillo, Lawrence

    2015-01-01

    The purpose of this report is to clarify the challenges associated with storage for secure enclaves. The major focus areas for the report are: - review of relevant parallel filesystem technologies to identify assets and gaps; - review of filesystem isolation/protection mechanisms, to include native filesystem capabilities and auxiliary/layered techniques; - definition of storage architectures that can be used for customizable compute enclaves (i.e., clarification of use-cases that must be supported for shared storage scenarios); - investigate vendor products related to secure storage. This study provides technical details on the storage and filesystem used for HPC with particular attention on elements that contribute to creating secure storage. We outline the pieces for a a shared storage architecture that balances protection and performance by leveraging the isolation capabilities available in filesystems and virtualization technologies to maintain the integrity of the data. Key Points: There are a few existing and in-progress protection features in Lustre related to secure storage, which are discussed in (Chapter 3.1). These include authentication capabilities like GSSAPI/Kerberos and the in-progress work for GSSAPI/Host-keys. The GPFS filesystem provides native support for encryption, which is not directly available in Lustre. Additionally, GPFS includes authentication/authorization mechanisms for inter-cluster sharing of filesystems (Chapter 3.2). The limitations of key importance for secure storage/filesystems are: (i) restricting sub-tree mounts for parallel filesystem (which is not directly supported in Lustre or GPFS), and (ii) segregation of hosts on the storage network and practical complications with dynamic additions to the storage network, e.g., LNET. A challenge for VM based use cases will be to provide efficient IO forwarding of the parallel filessytem from the host to the guest (VM). There are promising options like para-virtualized filesystems to