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Sample records for ii structural model

  1. Modeling direct interband tunneling. II. Lower-dimensional structures

    SciTech Connect (OSTI)

    Pan, Andrew; Chui, Chi On

    2014-08-07

    We investigate the applicability of the two-band Hamiltonian and the widely used Kane analytical formula to interband tunneling along unconfined directions in nanostructures. Through comparisons with kp and tight-binding calculations and quantum transport simulations, we find that the primary correction is the change in effective band gap. For both constant fields and realistic tunnel field-effect transistors, dimensionally consistent band gap scaling of the Kane formula allows analytical and numerical device simulations to approximate non-equilibrium Green's function current characteristics without arbitrary fitting. This allows efficient first-order calibration of semiclassical models for interband tunneling in nanodevices.

  2. Giant Protease TPP II's Structure, Mechanism Uncovered

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

    Giant Protease TPP II's Structure, Mechanism Uncovered Giant Protease TPP II's Structure, Mechanism Uncovered Print Wednesday, 23 February 2011 00:00 Tripeptidyl peptidase II (TPP II), the largest known eukaryotic enzyme that breaks down proteins (a protease), is implicated in numerous cellular processes including the degradation of the endogenous satiety agent cholecystokinin-8, making TPP II a target in the treatment of obesity. To gain insight into this molecular machine's mechanisms of

  3. Giant Protease TPP II's Structure, Mechanism Uncovered

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

    Giant Protease TPP II's Structure, Mechanism Uncovered Print Tripeptidyl peptidase II (TPP II), the largest known eukaryotic enzyme that breaks down proteins (a protease), is implicated in numerous cellular processes including the degradation of the endogenous satiety agent cholecystokinin-8, making TPP II a target in the treatment of obesity. To gain insight into this molecular machine's mechanisms of activation and proteolysis, researchers from Berkeley Lab, the University of California,

  4. Giant Protease TPP II's Structure, Mechanism Uncovered

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

    Giant Protease TPP II's Structure, Mechanism Uncovered Print Tripeptidyl peptidase II (TPP II), the largest known eukaryotic enzyme that breaks down proteins (a protease), is implicated in numerous cellular processes including the degradation of the endogenous satiety agent cholecystokinin-8, making TPP II a target in the treatment of obesity. To gain insight into this molecular machine's mechanisms of activation and proteolysis, researchers from Berkeley Lab, the University of California,

  5. Giant Protease TPP II's Structure, Mechanism Uncovered

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

    Giant Protease TPP II's Structure, Mechanism Uncovered Print Tripeptidyl peptidase II (TPP II), the largest known eukaryotic enzyme that breaks down proteins (a protease), is implicated in numerous cellular processes including the degradation of the endogenous satiety agent cholecystokinin-8, making TPP II a target in the treatment of obesity. To gain insight into this molecular machine's mechanisms of activation and proteolysis, researchers from Berkeley Lab, the University of California,

  6. Giant Protease TPP II's Structure, Mechanism Uncovered

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

    Giant Protease TPP II's Structure, Mechanism Uncovered Print Tripeptidyl peptidase II (TPP II), the largest known eukaryotic enzyme that breaks down proteins (a protease), is implicated in numerous cellular processes including the degradation of the endogenous satiety agent cholecystokinin-8, making TPP II a target in the treatment of obesity. To gain insight into this molecular machine's mechanisms of activation and proteolysis, researchers from Berkeley Lab, the University of California,

  7. Giant Protease TPP II's Structure, Mechanism Uncovered

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

    Giant Protease TPP II's Structure, Mechanism Uncovered Print Tripeptidyl peptidase II (TPP II), the largest known eukaryotic enzyme that breaks down proteins (a protease), is implicated in numerous cellular processes including the degradation of the endogenous satiety agent cholecystokinin-8, making TPP II a target in the treatment of obesity. To gain insight into this molecular machine's mechanisms of activation and proteolysis, researchers from Berkeley Lab, the University of California,

  8. Giant Protease TPP II's Structure, Mechanism Uncovered

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

    Giant Protease TPP II's Structure, Mechanism Uncovered Print Tripeptidyl peptidase II (TPP II), the largest known eukaryotic enzyme that breaks down proteins (a protease), is implicated in numerous cellular processes including the degradation of the endogenous satiety agent cholecystokinin-8, making TPP II a target in the treatment of obesity. To gain insight into this molecular machine's mechanisms of activation and proteolysis, researchers from Berkeley Lab, the University of California,

  9. Lead Hexacyanoferrate(II) Tetrahydrate: Crystal Structure, FTIR...

    Office of Scientific and Technical Information (OSTI)

    Lead Hexacyanoferrate(II) Tetrahydrate: Crystal Structure, FTIR Spectroscopy and Thermal Decomposition Studies Citation Details In-Document Search Title: Lead Hexacyanoferrate(II) ...

  10. Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism

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

    Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism Print Type II topoisomerases are molecular machines that regulate DNA supercoiling and separate interlocked...

  11. ExodusII Finite Element Data Model

    Energy Science and Technology Software Center (OSTI)

    2005-05-14

    EXODUS II is a model developed to store and retrieve data for finite element analyses. It is used for preprocessing (problem definition), postprocessing (results visualization), as well as code to code data transfer. An EXODUS II data file is a random access, machine independent, binary file that is written and read via C, C++, or Fortran library routines which comprise the Application Programming Interface. (exodus II is based on netcdf)

  12. Giant Protease TPP II's Structure, Mechanism Uncovered

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

    stimulate the digestion of fat and protein and acts as a satiety agent, suppressing hunger and inhibiting food intake. Tripeptidyl peptidase II (TPP II) is known to partly...

  13. Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism

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

    Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism Print Wednesday, 26 January 2011 00:00 Type II topoisomerases are molecular machines that regulate DNA supercoiling and separate interlocked chromosomes. These enzymes are also exploited clinically as targets of antibiotics and anticancer therapeutics. Researchers at ALS Beamline 8.3.1 imaged type II topoisomerase's ordinarily short-lived state in which it is linked

  14. Giant Protease TPP II's Structure, Mechanism Uncovered

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

    of fat and protein and acts as a satiety agent, suppressing hunger and inhibiting food intake. Tripeptidyl peptidase II (TPP II) is known to partly regulate CCK-8 (a CCK with...

  15. Giant Protease TPP II's Structure, Mechanism Uncovered

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

    endogenous satiety agent cholecystokinin-8, making TPP II a target in the treatment of obesity. To gain insight into this molecular machine's mechanisms of activation and...

  16. Inert doublet model and LEP II limits

    SciTech Connect (OSTI)

    Lundstroem, Erik; Gustafsson, Michael; Edsjoe, Joakim

    2009-02-01

    The inert doublet model is a minimal extension of the standard model introducing an additional SU(2) doublet with new scalar particles that could be produced at accelerators. While there exists no LEP II analysis dedicated for these inert scalars, the absence of a signal within searches for supersymmetric neutralinos can be used to constrain the inert doublet model. This translation however requires some care because of the different properties of the inert scalars and the neutralinos. We investigate what restrictions an existing DELPHI Collaboration study of neutralino pair production can put on the inert scalars and discuss the result in connection with dark matter. We find that although an important part of the inert doublet model parameter space can be excluded by the LEP II data, the lightest inert particle still constitutes a valid dark matter candidate.

  17. Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism

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

    Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism Print Type II topoisomerases are molecular machines that regulate DNA supercoiling and separate interlocked chromosomes. These enzymes are also exploited clinically as targets of antibiotics and anticancer therapeutics. Researchers at ALS Beamline 8.3.1 imaged type II topoisomerase's ordinarily short-lived state in which it is linked to a DNA's nucleic acid segment through its active site tyrosine, cleaving the DNA. Details of this

  18. Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism

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

    Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism Print Type II topoisomerases are molecular machines that regulate DNA supercoiling and separate interlocked chromosomes. These enzymes are also exploited clinically as targets of antibiotics and anticancer therapeutics. Researchers at ALS Beamline 8.3.1 imaged type II topoisomerase's ordinarily short-lived state in which it is linked to a DNA's nucleic acid segment through its active site tyrosine, cleaving the DNA. Details of this

  19. Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism

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

    Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism Print Type II topoisomerases are molecular machines that regulate DNA supercoiling and separate interlocked chromosomes. These enzymes are also exploited clinically as targets of antibiotics and anticancer therapeutics. Researchers at ALS Beamline 8.3.1 imaged type II topoisomerase's ordinarily short-lived state in which it is linked to a DNA's nucleic acid segment through its active site tyrosine, cleaving the DNA. Details of this

  20. Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism

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

    Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism Print Type II topoisomerases are molecular machines that regulate DNA supercoiling and separate interlocked chromosomes. These enzymes are also exploited clinically as targets of antibiotics and anticancer therapeutics. Researchers at ALS Beamline 8.3.1 imaged type II topoisomerase's ordinarily short-lived state in which it is linked to a DNA's nucleic acid segment through its active site tyrosine, cleaving the DNA. Details of this

  1. Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism

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

    Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism Print Type II topoisomerases are molecular machines that regulate DNA supercoiling and separate interlocked chromosomes. These enzymes are also exploited clinically as targets of antibiotics and anticancer therapeutics. Researchers at ALS Beamline 8.3.1 imaged type II topoisomerase's ordinarily short-lived state in which it is linked to a DNA's nucleic acid segment through its active site tyrosine, cleaving the DNA. Details of this

  2. Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism

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

    Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism Print Type II topoisomerases are molecular machines that regulate DNA supercoiling and separate interlocked chromosomes. These enzymes are also exploited clinically as targets of antibiotics and anticancer therapeutics. Researchers at ALS Beamline 8.3.1 imaged type II topoisomerase's ordinarily short-lived state in which it is linked to a DNA's nucleic acid segment through its active site tyrosine, cleaving the DNA. Details of this

  3. First Structural Steel Erected at NSLS-II

    ScienceCinema (OSTI)

    None

    2010-01-08

    Ten steel columns were incorporated into the ever-growing framework for the National Synchrotron Light Source II last week, the first structural steel erected for the future 400,000-square-foot facility.

  4. First Structural Steel Erected at NSLS-II

    SciTech Connect (OSTI)

    2009-09-14

    Ten steel columns were incorporated into the ever-growing framework for the National Synchrotron Light Source II last week, the first structural steel erected for the future 400,000-square-foot facility.

  5. Proofreading RNA: Structure of RNA Polymerase II's Backtracked State

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

    Proofreading RNA: Structure of RNA Polymerase II's Backtracked State Proofreading RNA: Structure of RNA Polymerase II's Backtracked State Print Wednesday, 25 November 2009 00:00 Proofreading Ensures Functional Proteins Genes encoded in DNA are made up of nucleotides wound into a double helix of complementary nucleotide, or base, pairs. Converting these "instructions" into complementary strands of RNA is termed transcription, and is the first of two steps in expressing genes, or turning

  6. Crystal structure of the sweet-tasting protein thaumatin II at 1.27 A

    SciTech Connect (OSTI)

    Masuda, Tetsuya; Ohta, Keisuke; Tani, Fumito; Mikami, Bunzo; Kitabatake, Naofumi

    2011-07-08

    Highlights: {yields} X-ray crystallographic structure of sweet-tasting protein, thaumatin II, was determined at a resolution of 1.27 A. {yields} The overall structure of thaumatin II is similar to that of thaumatin I, but a slight shift of the C{alpha} atom of G96 in thaumatin II was observed. {yields} The side chain of two critical residues, 67 and 82, for sweetness was modeled in two alternative conformations. {yields} The flexibility and fluctuation of side chains at 67 and 82 seems to be suitable for interaction of thaumatin molecules with sweet receptors. -- Abstract: Thaumatin, an intensely sweet-tasting protein, elicits a sweet taste sensation at 50 nM. Here the X-ray crystallographic structure of one of its variants, thaumatin II, was determined at a resolution of 1.27 A. Overall structure of thaumatin II is similar to thaumatin I, but a slight shift of the C{alpha} atom of G96 in thaumatin II was observed. Furthermore, the side chain of residue 67 in thaumatin II is highly disordered. Since residue 67 is one of two residues critical to the sweetness of thaumatin, the present results suggested that the critical positive charges at positions 67 and 82 are disordered and the flexibility and fluctuation of these side chains would be suitable for interaction of thaumatin molecules with sweet receptors.

  7. Structural system identification: Structural dynamics model validation

    SciTech Connect (OSTI)

    Red-Horse, J.R.

    1997-04-01

    Structural system identification is concerned with the development of systematic procedures and tools for developing predictive analytical models based on a physical structure`s dynamic response characteristics. It is a multidisciplinary process that involves the ability (1) to define high fidelity physics-based analysis models, (2) to acquire accurate test-derived information for physical specimens using diagnostic experiments, (3) to validate the numerical simulation model by reconciling differences that inevitably exist between the analysis model and the experimental data, and (4) to quantify uncertainties in the final system models and subsequent numerical simulations. The goal of this project was to develop structural system identification techniques and software suitable for both research and production applications in code and model validation.

  8. Climate Model Datasets on Earth System Grid II (ESG II)

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Earth System Grid (ESG) is a project that combines the power and capacity of supercomputers, sophisticated analysis servers, and datasets on the scale of petabytes. The goal is to provide a seamless distributed environment that allows scientists in many locations to work with large-scale data, perform climate change modeling and simulation,and share results in innovative ways. Though ESG is more about the computing environment than the data, still there are several catalogs of data available at the web site that can be browsed or search. Most of the datasets are restricted to registered users, but several are open to any access.

  9. Proofreading RNA: Structure of RNA Polymerase II's Backtracked State

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

    Proofreading RNA: Structure of RNA Polymerase II's Backtracked State Print Proofreading Ensures Functional Proteins Genes encoded in DNA are made up of nucleotides wound into a double helix of complementary nucleotide, or base, pairs. Converting these "instructions" into complementary strands of RNA is termed transcription, and is the first of two steps in expressing genes, or turning them into proteins. Accurate transcription is crucial, because if even 1 in 100,000 bases is

  10. Proofreading RNA: Structure of RNA Polymerase II's Backtracked State

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

    Proofreading RNA: Structure of RNA Polymerase II's Backtracked State Print Proofreading Ensures Functional Proteins Genes encoded in DNA are made up of nucleotides wound into a double helix of complementary nucleotide, or base, pairs. Converting these "instructions" into complementary strands of RNA is termed transcription, and is the first of two steps in expressing genes, or turning them into proteins. Accurate transcription is crucial, because if even 1 in 100,000 bases is

  11. Proofreading RNA: Structure of RNA Polymerase II's Backtracked State

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

    Proofreading RNA: Structure of RNA Polymerase II's Backtracked State Print Proofreading Ensures Functional Proteins Genes encoded in DNA are made up of nucleotides wound into a double helix of complementary nucleotide, or base, pairs. Converting these "instructions" into complementary strands of RNA is termed transcription, and is the first of two steps in expressing genes, or turning them into proteins. Accurate transcription is crucial, because if even 1 in 100,000 bases is

  12. Structure Learning and Statistical Estimation in Distribution Networks - Part II

    SciTech Connect (OSTI)

    Deka, Deepjyoti; Backhaus, Scott N.; Chertkov, Michael

    2015-02-13

    Limited placement of real-time monitoring devices in the distribution grid, recent trends notwithstanding, has prevented the easy implementation of demand-response and other smart grid applications. Part I of this paper discusses the problem of learning the operational structure of the grid from nodal voltage measurements. In this work (Part II), the learning of the operational radial structure is coupled with the problem of estimating nodal consumption statistics and inferring the line parameters in the grid. Based on a Linear-Coupled(LC) approximation of AC power flows equations, polynomial time algorithms are designed to identify the structure and estimate nodal load characteristics and/or line parameters in the grid using the available nodal voltage measurements. Then the structure learning algorithm is extended to cases with missing data, where available observations are limited to a fraction of the grid nodes. The efficacy of the presented algorithms are demonstrated through simulations on several distribution test cases.

  13. STRUCTURE AND FEEDBACK IN 30 DORADUS. II. STRUCTURE AND CHEMICAL ABUNDANCES

    SciTech Connect (OSTI)

    Pellegrini, E. W.; Baldwin, J. A.; Ferland, G. J.

    2011-09-01

    We use our new optical-imaging and spectrophotometric survey of key diagnostic emission lines in 30 Doradus, together with CLOUDY photoionization models, to study the physical conditions and ionization mechanisms along over 4000 individual lines of sight at points spread across the face of the extended nebula, out to a projected radius 75 pc from R136 at the center of the ionizing cluster NGC 2070. We focus on the physical conditions, geometry, and importance of radiation pressure on a point-by-point basis, with the aim of setting observational constraints on important feedback processes. We find that the dynamics and large-scale structure of 30 Dor are set by a confined system of X-ray bubbles in rough pressure equilibrium with each other and with the confining molecular gas. Although the warm (10,000 K) gas is photoionized by the massive young stars in NGC 2070, the radiation pressure does not currently play a major role in shaping the overall structure. The completeness of our survey also allows us to create a composite spectrum of 30 Doradus, simulating the observable spectrum of a spatially unresolved, distant giant extragalactic H II region. We find that the highly simplified models used in the 'strong line' abundance technique do in fact reproduce our observed line strengths and deduced chemical abundances, in spite of the more than one order of magnitude range in the ionization parameter and density of the actual gas in 30 Dor.

  14. Structural model of uramarsite

    SciTech Connect (OSTI)

    Rastsvetaeva, R. K.; Sidorenko, G. A.; Ivanova, A. G.; Chukanov, N. V.

    2008-09-15

    The structural model of uramarsite, a new mineral of the uran-mica family from the Bota-Burum deposit (South Kazakhstan), is determined using a single-crystal X-ray diffraction analysis. The parameters of the triclinic unit cell are as follows: a = 7.173(2) A, b = 7.167(5) A, c = 9.30(1) A, {alpha} = 90.13(7){sup o}, {beta} = 90.09(4){sup o}, {gamma} = 89.96(4){sup o}, and space group P1. The crystal chemical formula of uramarsite is: (UO{sub 2}){sub 2}[AsO{sub 4}][PO{sub 4},AsO{sub 4}][NH{sub 4}][H{sub 3}O] . 6H{sub 2}O (Z = 1). Uramarsite is the second ammonium-containing mineral of uranium and an arsenate analogue of uramphite. In the case of uramarsite, the lowering of the symmetry from tetragonal to triclinic, which is accompanied by a triclinic distortion of the tetragonal unit cell, is apparently caused by the ordering of the As and P atoms and the NH{sub 4}, H{sub 3}O, and H{sub 2}O groups.

  15. Aqueous Solution Vessel Thermal Model Development II

    SciTech Connect (OSTI)

    Buechler, Cynthia Eileen

    2015-10-28

    The work presented in this report is a continuation of the work described in the May 2015 report, “Aqueous Solution Vessel Thermal Model Development”. This computational fluid dynamics (CFD) model aims to predict the temperature and bubble volume fraction in an aqueous solution of uranium. These values affect the reactivity of the fissile solution, so it is important to be able to calculate them and determine their effects on the reaction. Part A of this report describes some of the parameter comparisons performed on the CFD model using Fluent. Part B describes the coupling of the Fluent model with a Monte-Carlo N-Particle (MCNP) neutron transport model. The fuel tank geometry is the same as it was in the May 2015 report, annular with a thickness-to-height ratio of 0.16. An accelerator-driven neutron source provides the excitation for the reaction, and internal and external water cooling channels remove the heat. The model used in this work incorporates the Eulerian multiphase model with lift, wall lubrication, turbulent dispersion and turbulence interaction. The buoyancy-driven flow is modeled using the Boussinesq approximation, and the flow turbulence is determined using the k-ω Shear-Stress-Transport (SST) model. The dispersed turbulence multiphase model is employed to capture the multiphase turbulence effects.

  16. Modeling of fluidized-bed combustion of coal: Phase II, final reports. Volume II. Detailed description of the model

    SciTech Connect (OSTI)

    Louis, J.F.; Tung, S.E.

    1980-10-01

    This document is the second of a seven volume series of our Phase II Final Report. This volume deals with detailed descriptions of the structure of each program member (subroutines and functions), the interrelation between the members of a submodel, and the interrelation between the various submodels as such. The systems model for fluidized bed combustors (FBC-II) consists of a systematic combination of the following interrelated areas: fluid mechanics and bubble growth, char combustion and associated kinetics for particle burnout, sulfur capture, NO/sub x/ formation and reduction, freeboard reactions, and heat transfer. Program outline is shown in Figure 1.1. Input variables (supplied by the user are inspected to check that they lie inside the allowed range of values and are input to the various routines as needed. The necessary physical and fluid mechanical properties are calculated and utilized in estimating char combustion and sulfur capture in the bed and the freeboard. NO/sub x/ and CO emissions are estimated by taking into account all relevant chemical reactions. A material and energy balance is made over the bed. Figure 1.1 shows a block diagram of the systems program. In this diagram, the overall structure of the FBC program is illustrated in terms of the various submodels that together constitute the systems program. A more detailed outline of the systems program is shown in Figure 1.2. In this figure, all important subroutine members of the FBC program are shown, and their linkage to each other, as well as to the main program is indicated. A description of the exact sequence in which these various routines are called at time of program execution is provided in Chapter 8 under the executive routine MAIN.

  17. SPAR Model Structural Efficiencies

    SciTech Connect (OSTI)

    John Schroeder; Dan Henry

    2013-04-01

    The Nuclear Regulatory Commission (NRC) and the Electric Power Research Institute (EPRI) are supporting initiatives aimed at improving the quality of probabilistic risk assessments (PRAs). Included in these initiatives are the resolution of key technical issues that are have been judged to have the most significant influence on the baseline core damage frequency of the NRC’s Standardized Plant Analysis Risk (SPAR) models and licensee PRA models. Previous work addressed issues associated with support system initiating event analysis and loss of off-site power/station blackout analysis. The key technical issues were: • Development of a standard methodology and implementation of support system initiating events • Treatment of loss of offsite power • Development of standard approach for emergency core cooling following containment failure Some of the related issues were not fully resolved. This project continues the effort to resolve outstanding issues. The work scope was intended to include substantial collaboration with EPRI; however, EPRI has had other higher priority initiatives to support. Therefore this project has addressed SPAR modeling issues. The issues addressed are • SPAR model transparency • Common cause failure modeling deficiencies and approaches • Ac and dc modeling deficiencies and approaches • Instrumentation and control system modeling deficiencies and approaches

  18. Proofreading RNA: Structure of RNA Polymerase II's Backtracked...

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

    of RNA Polymerase II's Backtracked State Print Proofreading Ensures Functional Proteins Genes encoded in DNA are made up of nucleotides wound into a double helix of complementary...

  19. Microbial Lithotrophic Oxidation of Structural Fe(II) in Biotite...

    Office of Scientific and Technical Information (OSTI)

    of the growth yield of lithoautotrophic circumneutral-pH Fe(II)-oxidizing bacteria. ... Subject: 54 ENVIRONMENTAL SCIENCES; AQUIFERS; BACTERIA; BIOTITE; IRON; MICA; ...

  20. Synthesis and structural characterisation of iron(II) and copper(II) diphosphates containing flattened metal oxotetrahedra

    SciTech Connect (OSTI)

    Keates, Adam C.; Wang, Qianlong; Weller, Mark T.

    2014-02-15

    Single crystal and bulk polycrystalline forms of K{sub 2}MP{sub 2}O{sub 7} (M=Fe(II), Cu(II)) have been synthesised and their structures determined from single crystal X-ray diffraction data. Both compounds crystallize in the tetragonal system, space group P-42{sub 1}m. Their structures are formed from infinite sheets of linked oxopolyhedra of the stoichiometry [MP{sub 2}O{sub 7}]{sup 2?} with potassium cations situated between the layers. The MO{sub 4} tetrahedra share oxygen atoms with [P{sub 2}O{sub 7}]{sup 4?} diphosphate groups and the potassium ions have KO{sub 8} square prismatic geometry. In both compounds the M(II) centre has an unusual strongly flattened, tetrahedral coordination to oxygen, as a result of the JahnTeller (JT) effect for the high spin d{sup 6} Fe(II) and p-orbital mixing or a second order JT effect for d{sup 9} Cu(II) centres in four fold coordination. The uncommon transition metal ion environments found in these materials are reflected in their optical absorption spectra and magnetism data. - Graphical abstract: The structures of the tetragonal polymorphs of K{sub 2}MP{sub 2}O{sub 7}, M=Cu(II), Fe(II), consist of infinite sheets of stoichiometry [MP{sub 2}O{sub 7}]{sup 2?}, formed from linked pyrophosphate groups and MO{sub 4} tetrahedra, separated by potassium ions. In both compounds the unusual tetrahedral coordination of the M(II) centre is strongly flattened as a result of JahnTeller (JT) effects for high spin, d{sup 6} Fe(II) and p-orbital mixing and second-order JT effects for d{sup 9} Cu(II). Display Omitted - Highlights: Tetrahedral copper and iron(II) coordinated by oxygen. New layered phosphate structure. JahnTeller and d{sup 10} distorted coordinations.

  1. Bound on Z{sup '} mass from CDMS II in the dark left-right gauge model II

    SciTech Connect (OSTI)

    Khalil, Shaaban; Lee, Hye-Sung; Ma, Ernest

    2010-03-01

    With the recent possible signal of dark matter from the CDMS II experiment, the Z{sup '} mass of a new version of the dark left-right gauge model (DLRM II) is predicted to be at around a TeV. As such, it has an excellent discovery prognosis at the operating Large Hadron Collider.

  2. Synthesis and Structural Flexibility of a Series of Copper(II...

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

    Synthesis and Structural Flexibility of a Series of Copper(II) Azolate-Based Metal-Organic ... solvent molecules in the expanded framework 2 induced no change in the pore size, ...

  3. Snow Micro-Structure Model

    Energy Science and Technology Software Center (OSTI)

    2014-06-25

    PIKA is a MOOSE-based application for modeling micro-structure evolution of seasonal snow. The model will be useful for environmental, atmospheric, and climate scientists. Possible applications include application to energy balance models, ice sheet modeling, and avalanche forecasting. The model implements physics from published, peer-reviewed articles. The main purpose is to foster university and laboratory collaboration to build a larger multi-scale snow model using MOOSE. The main feature of the code is that it is implementedmore » using the MOOSE framework, thus making features such as multiphysics coupling, adaptive mesh refinement, and parallel scalability native to the application. PIKA implements three equations: the phase-field equation for tracking the evolution of the ice-air interface within seasonal snow at the grain-scale; the heat equation for computing the temperature of both the ice and air within the snow; and the mass transport equation for monitoring the diffusion of water vapor in the pore space of the snow.« less

  4. The Three-Dimensional Structural Basis of Type II Hyperprolinemia...

    Office of Scientific and Technical Information (OSTI)

    Sponsoring Org: OTHERNIH Country of Publication: United States Language: ENGLISH Subject: 08 HYDROGEN; ALDEHYDES; CHAINS; CONFORMATIONAL CHANGES; CRYSTAL STRUCTURE; DEFECTS; ENZYMES; ...

  5. A JOINT MODEL OF X-RAY AND INFRARED BACKGROUNDS. II. COMPTON...

    Office of Scientific and Technical Information (OSTI)

    X-RAY AND INFRARED BACKGROUNDS. II. COMPTON-THICK ACTIVE GALACTIC NUCLEUS ABUNDANCE Citation Details In-Document Search Title: A JOINT MODEL OF X-RAY AND INFRARED BACKGROUNDS. II. ...

  6. Substrate Specificity and Structure of Human Aminoadipate Aminotransferase/kynurenine Aminotransferase II

    SciTech Connect (OSTI)

    Han,Q.; Cai, T.; Tagle, D.; Robinson, H.; Li, J.

    2008-01-01

    KAT (kynurenine aminotransferase) II is a primary enzyme in the brain for catalysing the transamination of kynurenine to KYNA (kynurenic acid). KYNA is the only known endogenous antagonist of the N-methyl-D-aspartate receptor. The enzyme also catalyses the transamination of aminoadipate to a-oxoadipate; therefore it was initially named AADAT (aminoadipate aminotransferase). As an endotoxin, aminoadipate influences various elements of glutamatergic neurotransmission and kills primary astrocytes in the brain. A number of studies dealing with the biochemical and functional characteristics of this enzyme exist in the literature, but a systematic assessment of KAT II addressing its substrate profile and kinetic properties has not been performed. The present study examines the biochemical and structural characterization of a human KAT II/AADAT. Substrate screening of human KAT II revealed that the enzyme has a very broad substrate specificity, is capable of catalysing the transamination of 16 out of 24 tested amino acids and could utilize all 16 tested a-oxo acids as amino-group acceptors. Kinetic analysis of human KAT II demonstrated its catalytic efficiency for individual amino-group donors and acceptors, providing information as to its preferred substrate affinity. Structural analysis of the human KAT II complex with a-oxoglutaric acid revealed a conformational change of an N-terminal fraction, residues 15-33, that is able to adapt to different substrate sizes, which provides a structural basis for its broad substrate specificity.

  7. Development of structure in shearing, viscous media. II

    SciTech Connect (OSTI)

    Hunter, J.H. Jr.; Horak, T.

    1983-02-01

    In this paper we present an approximate, algebraic method for determining when local, self-gravitating structures can develop in viscous, shearing media, such as disks that may be generated by computer simulation. The great advantage of the technique is that it does not require the numerical solution of the linear differential equation. This is particularly important in the present context, since the general local problem considered here is characterized by five independent parameters. We show that the vorticity modes can grow spectacularly in viscous disks. Indeed, in the presence of significant shear viscosity, the familiar density waves damp strongly and only vortices survive. Thus, the growth of structure in circumstellar disks and in the solar nebula may have proceeded along fundamentally different lines from those of the density enhancements in the disks of galaxies.

  8. Branch Flow Model: Relaxations and Convexification-Part II

    SciTech Connect (OSTI)

    Farivar, M; Low, SH

    2013-08-01

    We propose a branch flow model for the analysis and optimization of mesh as well as radial networks. The model leads to a new approach to solving optimal power flow (OPF) that consists of two relaxation steps. The first step eliminates the voltage and current angles and the second step approximates the resulting problem by a conic program that can be solved efficiently. For radial networks, we prove that both relaxation steps are always exact, provided there are no upper bounds on loads. For mesh networks, the conic relaxation is always exact but the angle relaxation may not be exact, and we provide a simple way to determine if a relaxed solution is globally optimal. We propose convexification of mesh networks using phase shifters so that OPF for the convexified network can always be solved efficiently for an optimal solution. We prove that convexification requires phase shifters only outside a spanning tree of the network and their placement depends only on network topology, not on power flows, generation, loads, or operating constraints. Part I introduces our branch flow model, explains the two relaxation steps, and proves the conditions for exact relaxation. Part II describes convexification of mesh networks, and presents simulation results.

  9. Electronic Structure Modeling of Electrochemical Reactions at...

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Electronic Structure Modeling of Electrochemical Reactions at ElectrodeElectrolyte Interfaces in Lithium Ion Batteries Citation Details In-Document Search Title: ...

  10. Continuous mutual improvement of macromolecular structure models...

    Office of Scientific and Technical Information (OSTI)

    ... Country of Publication: United States Language: English Subject: 59 BASIC BIOLOGICAL SCIENCES; 96 KNOWLEDGE MANAGEMENT AND PRESERVATION structure determination; model quality; data ...

  11. Quantum chaos in the nuclear collective model. II. Peres lattices

    SciTech Connect (OSTI)

    Stransky, Pavel; Hruska, Petr; Cejnar, Pavel [Institute of Particle and Nuclear Physics, Faculty of Mathematics and Physics, Charles University, V Holesovickach 2, 180 00 Prague (Czech Republic)

    2009-06-15

    This is a continuation of our paper [Phys. Rev. E 79, 046202 (2009)] devoted to signatures of quantum chaos in the geometric collective model of atomic nuclei. We apply the method by Peres to study ordered and disordered patterns in quantum spectra drawn as lattices in the plane of energy vs average of a chosen observable. Good qualitative agreement with standard measures of chaos is manifested. The method provides an efficient tool for studying structural changes in eigenstates across quantum spectra of general systems.

  12. Engineering characterization of ground motion. Task II. Effects of ground motion characteristics on structural response considering localized structural nonlinearities and soil-structure interaction effects. Volume 2

    SciTech Connect (OSTI)

    Kennedy, R.P.; Kincaid, R.H.; Short, S.A.

    1985-03-01

    This report presents the results of part of a two-task study on the engineering characterization of earthquake ground motion for nuclear power plant design. Task I of the study, which is presented in NUREG/CR-3805, Vol. 1, developed a basis for selecting design response spectra taking into account the characteristics of free-field ground motion found to be significant in causing structural damage. Task II incorporates additional considerations of effects of spatial variations of ground motions and soil-structure interaction on foundation motions and structural response. The results of Task II are presented in four parts: (1) effects of ground motion characteristics on structural response of a typical PWR reactor building with localized nonlinearities and soil-structure interaction effects; (2) empirical data on spatial variations of earthquake ground motion; (3) soil-structure interaction effects on structural response; and (4) summary of conclusions and recommendations based on Tasks I and II studies. This report presents the results of the first part of Task II. The results of the other parts will be presented in NUREG/CR-3805, Vols. 3 to 5.

  13. Excitonic transitions in highly efficient (GaIn)As/Ga(AsSb) type-II quantum-well structures

    SciTech Connect (OSTI)

    Gies, S.; Kruska, C.; Berger, C.; Hens, P.; Fuchs, C.; Rosemann, N. W.; Veletas, J.; Stolz, W.; Koch, S. W.; Heimbrodt, W.; Ruiz Perez, A.; Hader, J.; Moloney, J. V.

    2015-11-02

    The excitonic transitions of the type-II (GaIn)As/Ga(AsSb) gain medium of a “W”-laser structure are characterized experimentally by modulation spectroscopy and analyzed using microscopic quantum theory. On the basis of the very good agreement between the measured and calculated photoreflectivity, the type-I or type-II character of the observable excitonic transitions is identified. Whereas the energetically lowest three transitions exhibit type-II character, the subsequent energetically higher transitions possess type-I character with much stronger dipole moments. Despite the type-II character, the quantum-well structure exhibits a bright luminescence.

  14. Two coordination polymers of manganese(II) isophthalate and their preparation, structures, and magnetic properties

    SciTech Connect (OSTI)

    Chen Jinxi; Wang Jingjing; Ohba, Masaaki

    2012-01-15

    Two manganese coordination polymers, [Mn{sub 2}(ip){sub 2}(dmf)]{center_dot}dmf (1) and [Mn{sub 4}(ip){sub 4}(dmf){sub 6}]{center_dot}2dmf (2) (ip=isophthalate; dmf=N,N-dimethylformamide), have been synthesized and characterized. X-ray crystal structural data reveal that compound 1 crystallizes in triclinic space group P-1, a=9.716(3) A, b=12.193(3) A, c=12.576(3) A, {alpha}=62.19(2) Degree-Sign , {beta}=66.423(17) Degree-Sign , {gamma}=72.72(2) Degree-Sign , Z=2, while compound 2 crystallizes in monoclinic space group Cc, a=19.80(3) A, b=20.20(2) A, c=18.01(3) A, {beta}=108.40(4) Degree-Sign , Z=4. Variable-temperature magnetic susceptibilities of compounds 1 and 2 exhibit overall weak antiferromagnetic coupling between the adjacent Mn(II) ions. - Graphical abstract: Three-dimensional porous and two-dimensional layered manganese isophthalates have been prepared. Magnetic susceptibility measurements exhibit overall weak antiferromagnetic interactions between the Mn(II) ions in both compounds. Highlights: Black-Right-Pointing-Pointer Two manganese isophthalates have been prepared. Black-Right-Pointing-Pointer Compound 1 adopts a three-dimensional porous structure. Black-Right-Pointing-Pointer Compound 2 adopts a two-dimensional layered structure. Black-Right-Pointing-Pointer Magnetic properties of both compounds are investigated.

  15. Structure of the minor pseudopilin XcpW from the Pseudomonas aeruginosa type II secretion system

    SciTech Connect (OSTI)

    Franz, Laura P.; Douzi, Badreddine; Durand, Eric; Dyer, David H.; Voulhouxd, Rom; Forest, Katrina T.

    2012-01-13

    Pseudomonas aeruginosa utilizes the type II secretion machinery to transport virulence factors through the outer membrane into the extracellular space. Five proteins in the type II secretion system share sequence homology with pilin subunits of type IV pili and are called the pseudopilins. The major pseudopilin X{sub cp}T{sub G} assembles into an intraperiplasmic pilus and is thought to act in a piston-like manner to push substrates through an outer membrane secretin. The other four minor pseudopilins, X{sub cp}U{sub H}, X{sub cp}V{sub I}, X{sub cp}W{sub J} and X{sub cp}X{sub K}, play less well defined roles in pseudopilus formation. It was recently discovered that these four minor pseudopilins form a quaternary complex that is presumed to initiate the formation of the pseudopilus and to localize to its tip. Here, the structure of X{sub cp}W{sub J} was refined to 1.85 {angstrom} resolution. The structure revealed the type IVa pilin fold with an embellished variable antiparallel {beta}-sheet as also found in the X{sub cp}W{sub J} homologue enterotoxigenic Escherichia coli G{sub sp}J{sub W} and the X{sub cp}U{sub H} homologue Vibrio cholerae E{sub ps}U{sub H}. It is proposed that the exposed surface of this sheet may cradle the long N-terminal 1 helix of another pseudopilin. The final 31 amino acids of the X{sub cp}W{sub J} structure are instrinsically disordered. Deletion of this unstructured region of X{sub cp}W{sub J} did not prevent type II secretion in vivo.

  16. Modeling Fission Product Sorption in Graphite Structures

    SciTech Connect (OSTI)

    Szlufarska, Izabela; Morgan, Dane; Allen, Todd

    2013-04-08

    The goal of this project is to determine changes in adsorption and desorption of fission products to/from nuclear-grade graphite in response to a changing chemical environment. First, the project team will employ principle calculations and thermodynamic analysis to predict stability of fission products on graphite in the presence of structural defects commonly observed in very high- temperature reactor (VHTR) graphites. Desorption rates will be determined as a function of partial pressure of oxygen and iodine, relative humidity, and temperature. They will then carry out experimental characterization to determine the statistical distribution of structural features. This structural information will yield distributions of binding sites to be used as an input for a sorption model. Sorption isotherms calculated under this project will contribute to understanding of the physical bases of the source terms that are used in higher-level codes that model fission product transport and retention in graphite. The project will include the following tasks: Perform structural characterization of the VHTR graphite to determine crystallographic phases, defect structures and their distribution, volume fraction of coke, and amount of sp2 versus sp3 bonding. This information will be used as guidance for ab initio modeling and as input for sorptivity models; Perform ab initio calculations of binding energies to determine stability of fission products on the different sorption sites present in nuclear graphite microstructures. The project will use density functional theory (DFT) methods to calculate binding energies in vacuum and in oxidizing environments. The team will also calculate stability of iodine complexes with fission products on graphite sorption sites; Model graphite sorption isotherms to quantify concentration of fission products in graphite. The binding energies will be combined with a Langmuir isotherm statistical model to predict the sorbed concentration of fission

  17. Crystal structure and magnetic properties of NaCu{sup II}[(Cu{sup II}{sub 3}O)(PO{sub 4}){sub 2}Cl

    SciTech Connect (OSTI)

    Jin Tengteng; Liu Wei; Chen Shuang; Prots, Yurii; Schnelle, Walter; Zhao Jingtai; Kniep, Ruediger; Hoffmann, Stefan

    2012-08-15

    A new copper(II) oxide phosphate chloride, NaCu{sup II}[(Cu{sup II}{sub 3}O)(PO{sub 4}){sub 2}Cl], has been synthesized by flux synthesis. Single-crystal X-ray diffraction data show that the title compound crystallizes in the monoclinic system, space group P2{sub 1}/c (No. 14), with lattice parameters a=8.392(2) A, b=6.3960(10) A, c=16.670(2) A, {beta}=109.470(10) Degree-Sign , V=843.6(3) A{sup 3}, Z=4. The crystal structure is characterized by a complex chain of copper-centered polyhedra running along [0 1 0] which are connected by phosphate tetrahedra. The resulting three-dimensional polyhedra framework exhibits channels filled by additional copper and sodium atoms. Field and temperature dependent measurements of the specific heat and the magnetic susceptibility reveal low-dimensional magnetic behavior. The compound starts to decompose at 700 K under release of oxygen and evaporation of Cu{sup I}Cl as shown by simultaneous thermogravimetry and mass spectrometry. - Graphical abstract: The crystal structure of the new copper(II) phosphate chloride, NaCu{sup II}[(Cu{sup II}{sub 3}O)(PO{sub 4}){sub 2}Cl], exhibits linear chains of copper tetrahedra which show low-dimensional magnetic behavior proven by specific heat and magnetic susceptibility measurements. Highlights: Black-Right-Pointing-Pointer A new copper(II) oxide phosphate chloride, NaCu{sup II}[(Cu{sup II}{sub 3}O)(PO{sub 4}){sub 2}Cl], has been synthesized by flux synthesis. Black-Right-Pointing-Pointer The crystal structure comprises chains of Cu{sub 4}O tetrahedra. Black-Right-Pointing-Pointer Low-dimensional behavior has been proven by magnetic and specific heat measurements. Black-Right-Pointing-Pointer On heating, Cu{sup I}Cl and oxygen are released shown by simultaneous thermogravimetry and mass spectrometry.

  18. Picosecond electron transfer in diporphyrin models of Photosystem II of green plants

    SciTech Connect (OSTI)

    Netzel, T L; Fujita, I; Wang, C B; Fajer, J

    1980-01-01

    Green plants and photosynthetic bacteria efficiently transform the energy of an absorbed photon into redox products. Current in vivo and in vitro studies on Photosystem II (PS II) suggest the electron donor is a chlorophyll monomer, ligated to produce the high oxidation potential of P680, and the electron acceptor is pheophytin, a metal-free chlorophyll. This study probes the behavior of this PS II model in solvents of high dielectric constant and tests the sensitivity of its charge transfer reactions to increases in linking chain length as well as to changes in the relative orientation of the porphyrin subunits. (ACR)

  19. Nuclear Shell Structure and Beta Decay I. Odd A Nuclei II. Even A Nuclei

    DOE R&D Accomplishments [OSTI]

    Mayer, M.G.; Moszkowski, S.A.; Nordheim, L.W.

    1951-05-01

    In Part I a systematics is given of all transitions for odd A nuclei for which sufficiently reliable data are available. The allowed or forbidden characters of the transitions are correlated with the positions of the initial and final odd nucleon groups in the nuclear shell scheme. The nuclear shells show definite characteristics with respect to parity of the ground states. The latter is the same as the one obtained from known spins and magnetic moments in a one-particle interpretation. In Part II a systematics of the beta transitions of even-A nuclei is given. An interpretation of the character of the transitions in terms of nuclear shell structure is achieved on the hypothesis that the odd nucleon groups have the same structure as in odd-A nuclei, together with a simple coupling rule between the neutron and proton groups in odd-odd nuclei.

  20. Model of Electronic Structure and Superconductivity in Orbitally...

    Office of Scientific and Technical Information (OSTI)

    Model of Electronic Structure and Superconductivity in Orbitally Ordered FeSe Title: Model of Electronic Structure and Superconductivity in Orbitally Ordered FeSe Authors: ...

  1. Simplified Protein Models: Predicting Folding Pathways and Structure...

    Office of Scientific and Technical Information (OSTI)

    Simplified Protein Models: Predicting Folding Pathways and Structure Using Amino Acid Sequences Title: Simplified Protein Models: Predicting Folding Pathways and Structure Using ...

  2. Model of Electronic Structure and Superconductivity in Orbitally...

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Model of Electronic Structure and Superconductivity in Orbitally Ordered FeSe Citation Details In-Document Search Title: Model of Electronic Structure and ...

  3. Flavor structure of warped extra dimension models

    SciTech Connect (OSTI)

    Agashe, Kaustubh; Perez, Gilad; Soni, Amarjit

    2005-01-01

    We recently showed that warped extra-dimensional models with bulk custodial symmetry and few TeV Kaluza-Klein (KK) masses lead to striking signals at B factories. In this paper, using a spurion analysis, we systematically study the flavor structure of models that belong to the above class. In particular we find that the profiles of the zero modes, which are similar in all these models, essentially control the underlying flavor structure. This implies that our results are robust and model independent in this class of models. We discuss in detail the origin of the signals in B physics. We also briefly study other new physics signatures that arise in rare K decays (K{yields}{pi}{nu}{nu}), in rare top decays [t{yields}c{gamma}(Z,gluon)], and the possibility of CP asymmetries in D{sup 0} decays to CP eigenstates such as K{sub S}{pi}{sup 0} and others. Finally we demonstrate that with light KK masses, {approx}3 TeV, the above class of models with anarchic 5D Yukawas has a 'CP problem' since contributions to the neutron electric dipole moment are roughly 20 times larger than the current experimental bound. Using AdS/CFT correspondence, these extra-dimensional models are dual to a purely 4D strongly coupled conformal Higgs sector thus enhancing their appeal.

  4. Flavor Structure of Warped Extra Dimension Models

    SciTech Connect (OSTI)

    Agashe, Kaustubh; Perez, Gilad; Soni, Amarjit

    2004-08-10

    We recently showed, in hep-ph/0406101, that warped extra dimensional models with bulk custodial symmetry and few TeV KK masses lead to striking signals at B-factories. In this paper, using a spurion analysis, we systematically study the flavor structure of models that belong to the above class. In particular we find that the profiles of the zero modes, which are similar in all these models, essentially control the underlying flavor structure. This implies that our results are robust and model independent in this class of models. We discuss in detail the origin of the signals in B-physics. We also briefly study other NP signatures that arise in rare K decays (K {yields} {pi}{nu}{nu}), in rare top decays [t {yields} c{gamma}(Z, gluon)] and the possibility of CP asymmetries in D{sup 0} decays to CP eigenstates such as K{sub s}{pi}{sup 0} and others. Finally we demonstrate that with light KK masses, {approx} 3 TeV, the above class of models with anarchic 5D Yukawas has a ''CP problem'' since contributions to the neutron electric dipole moment are roughly 20 times larger than the current experimental bound. Using AdS/CFT correspondence, these extra-dimensional models are dual to a purely 4D strongly coupled conformal Higgs sector thus enhancing their appeal.

  5. The use of MAVIS II to integrate the modeling and analysis of explosive valve interactions

    SciTech Connect (OSTI)

    Ng, R.; Kwon, D.M.

    1998-12-31

    The MAVIS II computer program provides for the modeling and analysis of explosive valve interactions. This report describes the individual components of the program and how MAVIS II is used with other available tools to integrate the design and understanding of explosive valves. The rationale and model used for each valve interaction is described. Comparisons of the calculated results with available data have demonstrated the feasibility and accuracy of using MAVIS II for analytical studies of explosive valve interactions. The model used for the explosive or pyrotechnic used as the driving force in explosive valves is the most critical to be understood and modeled. MAVIS II is an advanced version that incorporates a plastic, as well as elastic, modeling of the deformations experienced when plungers are forced into a bore. The inclusion of a plastic model has greatly expanded the use of MAVIS for all categories (opening, closure, or combined) of valves, especially for the closure valves in which the sealing operation requires the plastic deformation of either a plunger or bore over a relatively large area. In order to increase its effectiveness, the use of MAVIS II should be integrated with the results from available experimental hardware. Test hardware such as the Velocity Interferometer System for Any Reflector (VISAR) and Velocity Generator test provide experimental data for accurate comparison of the actual valve functions. Variable Explosive Chamber (VEC) and Constant Explosive Volume (CEV) tests are used to provide the proper explosive equation-of-state for the MAVIS calculations of the explosive driving forces. The rationale and logistics of this integration is demonstrated through an example. A recent valve design is used to demonstrate how MAVIS II can be integrated with experimental tools to provide an understanding of the interactions in this valve.

  6. Modeling Degradation in Solid Oxide Electrolysis Cells - Volume II

    SciTech Connect (OSTI)

    Manohar Motwani

    2011-09-01

    Idaho National Laboratory has an ongoing project to generate hydrogen from steam using solid oxide electrolysis cells (SOECs). To accomplish this, technical and degradation issues associated with the SOECs will need to be addressed. This report covers various approaches being pursued to model degradation issues in SOECs. An electrochemical model for degradation of SOECs is presented. The model is based on concepts in local thermodynamic equilibrium in systems otherwise in global thermodynamic non-equilibrium. It is shown that electronic conduction through the electrolyte, however small, must be taken into account for determining local oxygen chemical potential,, within the electrolyte. The within the electrolyte may lie out of bounds in relation to values at the electrodes in the electrolyzer mode. Under certain conditions, high pressures can develop in the electrolyte just near the oxygen electrode/electrolyte interface, leading to oxygen electrode delamination. These predictions are in accordance with the reported literature on the subject. Development of high pressures may be avoided by introducing some electronic conduction in the electrolyte. By combining equilibrium thermodynamics, non-equilibrium (diffusion) modeling, and first-principles, atomic scale calculations were performed to understand the degradation mechanisms and provide practical recommendations on how to inhibit and/or completely mitigate them.

  7. Slag Behavior in Gasifiers. Part II: Constitutive Modeling of Slag

    SciTech Connect (OSTI)

    Massoudi, Mehrdad; Wang, Ping

    2013-02-07

    The viscosity of slag and the thermal conductivity of ash deposits are among two of the most important constitutive parameters that need to be studied. The accurate formulation or representations of the (transport) properties of coal present a special challenge of modeling efforts in computational fluid dynamics applications. Studies have indicated that slag viscosity must be within a certain range of temperatures for tapping and the membrane wall to be accessible, for example, between 1,300 °C and 1,500 °C, the viscosity is approximately 25 Pa·s. As the operating temperature decreases, the slag cools and solid crystals begin to form. Since slag behaves as a non-linear fluid, we discuss the constitutive modeling of slag and the important parameters that must be studied. We propose a new constitutive model, where the stress tensor not only has a yield stress part, but it also has a viscous part with a shear rate dependency of the viscosity, along with temperature and concentration dependency, while allowing for the possibility of the normal stress effects. In Part I, we reviewed, identify and discuss the key coal ash properties and the operating conditions impacting slag behavior.

  8. Modeling of fluidized-bed combustion of coal: Phase II, final reports. Volume IV. FBC-Model-II manual

    SciTech Connect (OSTI)

    Louis, J.F.; Tung, S.E.

    1980-10-01

    This document is the fourth of the seven volume series of our Phase II Final Report. The purpose of this manual is to describe how to access and use M.I.T.'s Fluidized Bed Combustor (FBC) System Program. Presently, the FBC program is stored in a Honeywell Computer System and can be accessed using the Multics interactive system. The intention in writing this manual is to answer the questions that may arise regarding the mechanics of operating the system program, as well as warn the user of possible pitfalls and mistakes that could be made. No attempt is made here to describe the internals of the systems program. The manual describes the procedures an individual would follow to become an active user of the system program. It then explains the various options available for reaching the Multics interactive system on Honeywell 6180 computer on which the program runs. For users outside the Metropolitan Boston area, a public network for data communications is described which is relatively inexpensive. As the system program is approached through Multics using a special command facility TPSA, a separate introduction is provided for Multics TPSA. This facility allows commands appropriate for testing the program and carrying out parametric studies to be executed in a convenient way. Multics TPSA was formulated to meet the needs of the FBC project in particular. Finally, some sample sessions are presented which illustrate the login and logout procedures, the command language, and the data manipulation features of the FBC program. The use of commands helpful in debugging the program is also illustrated.

  9. Cosmological parameter uncertainties from SALT-II type Ia supernova light curve models

    SciTech Connect (OSTI)

    Mosher, J.; Sako, M. [Department of Physics and Astronomy, University of Pennsylvania, 209 South 33rd Street, Philadelphia, PA 19104 (United States); Guy, J.; Astier, P.; Betoule, M.; El-Hage, P.; Pain, R.; Regnault, N. [LPNHE, CNRS/IN2P3, Universit Pierre et Marie Curie Paris 6, Universi Denis Diderot Paris 7, 4 place Jussieu, F-75252 Paris Cedex 05 (France); Kessler, R.; Frieman, J. A. [Kavli Institute for Cosmological Physics, University of Chicago, 5640 South Ellis Avenue, Chicago, IL 60637 (United States); Marriner, J. [Center for Particle Astrophysics, Fermi National Accelerator Laboratory, P.O. Box 500, Batavia, IL 60510 (United States); Biswas, R.; Kuhlmann, S. [Argonne National Laboratory, 9700 South Cass Avenue, Lemont, IL 60439 (United States); Schneider, D. P., E-mail: kessler@kicp.chicago.edu [Department of Astronomy and Astrophysics, The Pennsylvania State University, University Park, PA 16802 (United States)

    2014-09-20

    We use simulated type Ia supernova (SN Ia) samples, including both photometry and spectra, to perform the first direct validation of cosmology analysis using the SALT-II light curve model. This validation includes residuals from the light curve training process, systematic biases in SN Ia distance measurements, and a bias on the dark energy equation of state parameter w. Using the SN-analysis package SNANA, we simulate and analyze realistic samples corresponding to the data samples used in the SNLS3 analysis: ?120 low-redshift (z < 0.1) SNe Ia, ?255 Sloan Digital Sky Survey SNe Ia (z < 0.4), and ?290 SNLS SNe Ia (z ? 1). To probe systematic uncertainties in detail, we vary the input spectral model, the model of intrinsic scatter, and the smoothing (i.e., regularization) parameters used during the SALT-II model training. Using realistic intrinsic scatter models results in a slight bias in the ultraviolet portion of the trained SALT-II model, and w biases (w {sub input} w {sub recovered}) ranging from 0.005 0.012 to 0.024 0.010. These biases are indistinguishable from each other within the uncertainty; the average bias on w is 0.014 0.007.

  10. Synthesis, structures, and properties of three Zn(II), Mn(II), and Cd(II) compounds based on tetrazole-1-acetic ligand

    SciTech Connect (OSTI)

    Liu, Dong-Sheng Chen, Wen-Tong; Xu, Ya-Ping; Shen, Ping; Hu, Shao-Jun; Sui, Yan

    2015-03-15

    Three new compounds, ([Zn(tza){sub 2}(H{sub 2}O)]·H{sub 2}O){sub n} (1), ([Mn(tza){sub 2}(Htza){sub 2}]·2H{sub 2}O){sub n} (2) and [Cd(tza){sub 2}]{sub n} (3), were obtained by reactions of 1H-Tetrazole-1-acetic (Htza) with corresponding metal salts, and characterized by elemental analysis, infrared spectroscopy, and single crystal X-ray diffraction, respectively. The X-ray diffraction analysis reveals that compound 1 is three-dimensional (3D) supramolecular structure with line chains. Compound 2 is three-dimensional (3D) supramolecular structure with Mn-carboxylate chains. Compound 3 is a 3D framework with (3,6)-connected ‘ant’ topological network. Furthermore, the photoluminescence of 1 and 3 and the magnetic properties of 2 have also been investigated. - Graphical abstract: Three new Zn/Mn/Cd compounds were obtained by reactions of Htza with corresponding metal salts, and characterized by chemical methods. Different linear chains result in different final structures. Compounds 1 and 2 are 3D supramolecular structures. Compound 3 is a 3D framework with (3,6)-connected ‘ant’ topological network. - Highlights: • Three new Zn/Mn/Cd compounds based on Htza ligand has been synthesized. • Different linear chains result in different final structures. • The fluorescence or magnetic properties have been investigated.

  11. Transient PVT measurements and model predictions for vessel heat transfer. Part II.

    SciTech Connect (OSTI)

    Felver, Todd G.; Paradiso, Nicholas Joseph; Winters, William S., Jr.; Evans, Gregory Herbert; Rice, Steven F.

    2010-07-01

    Part I of this report focused on the acquisition and presentation of transient PVT data sets that can be used to validate gas transfer models. Here in Part II we focus primarily on describing models and validating these models using the data sets. Our models are intended to describe the high speed transport of compressible gases in arbitrary arrangements of vessels, tubing, valving and flow branches. Our models fall into three categories: (1) network flow models in which flow paths are modeled as one-dimensional flow and vessels are modeled as single control volumes, (2) CFD (Computational Fluid Dynamics) models in which flow in and between vessels is modeled in three dimensions and (3) coupled network/CFD models in which vessels are modeled using CFD and flows between vessels are modeled using a network flow code. In our work we utilized NETFLOW as our network flow code and FUEGO for our CFD code. Since network flow models lack three-dimensional resolution, correlations for heat transfer and tube frictional pressure drop are required to resolve important physics not being captured by the model. Here we describe how vessel heat transfer correlations were improved using the data and present direct model-data comparisons for all tests documented in Part I. Our results show that our network flow models have been substantially improved. The CFD modeling presented here describes the complex nature of vessel heat transfer and for the first time demonstrates that flow and heat transfer in vessels can be modeled directly without the need for correlations.

  12. Biomimetic Model Studies Reveal the Role of the Ca2+ Ion in Photosystem II

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

    | Stanford Synchrotron Radiation Lightsource Biomimetic Model Studies Reveal the Role of the Ca2+ Ion in Photosystem II Friday, October 31, 2014 Fig 1 Figure 1. The biomimetic complexes that model the OEC in the final step of water oxidation. In these complexes, a redox-active iron atom (orange) is bound to a TMC ligand (1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane, shown in gray and blue) and a peroxide moiety (red), which binds a redox- inactive metal ion (Mn+, green). Mn+ =

  13. Electronic Structure and Oxidation State Changes in the Mn (4) Ca Cluster of Photosystem II

    SciTech Connect (OSTI)

    Yano, J.; Pushkar, Y.; Messinger, J.; Bergmann, U.; Glatzel, P.; Yachandra, V.K.; /SLAC

    2012-08-17

    Oxygen-evolving complex (Mn{sub 4}Ca cluster) of Photosystem II cycles through five intermediate states (S{sub i}-states, i = 0-4) before a molecule of dioxygen is released. During the S-state transitions, electrons are extracted from the OEC, either from Mn or alternatively from a Mn ligand. The oxidation state of Mn is widely accepted as Mn{sub 4}(III{sub 2},IV{sub 2}) and Mn{sub 4}(III,IV{sub 3}) for S{sub 1} and S{sub 2} states, while it is still controversial for the S{sub 0} and S{sub 3} states. We used resonant inelastic X-ray scattering (RIXS) to study the electronic structure of Mn{sub 4}Ca complex in the OEC. The RIXS data yield two-dimensional plots that provide a significant advantage by obtaining both K-edge pre-edge and L-edge-like spectra (metal spin state) simultaneously. We have collected data from PSII samples in the each of the S-states and compared them with data from various inorganic Mn complexes. The spectral changes in the Mn 1s2p{sub 3/2} RIXS spectra between the S-states were compared to those of the oxides of Mn and coordination complexes. The results indicate strong covalency for the electronic configuration in the OEC, and we conclude that the electron is transferred from a strongly delocalized orbital, compared to those in Mn oxides or coordination complexes. The magnitude for the S{sub 0} to S{sub 1}, and S{sub 1} to S{sub 2} transitions is twice as large as that during the S{sub 2} to S{sub 3} transition, indicating that the electron for this transition is extracted from a highly delocalized orbital with little change in charge density at the Mn atoms.

  14. New chemical models of enzymatic oxidation. II. Oxidation of alcohols to acids, catalyzed by Cu(II) complexes

    SciTech Connect (OSTI)

    Sakharov, A.M.; Skibida, I.P.

    1988-07-01

    It was established that complex compounds of Cu(II) catalyze the oxidation of primary alcohols to acids in the presence of bases; in aqueous media n-propanol is oxidized primarily to formic acid; in anhydrous media n-propanol and benzyl alcohol are capable of being oxidized to propionic and benzoic acids, respectively. It was shown that acids are the primary reaction products, and they are formed as a result of the attack of anions coordinated on Cu(II) sites by molecular oxygen.

  15. Progresses in tritium accident modelling in the frame of IAEA EMRAS II

    SciTech Connect (OSTI)

    Galeriu, D.; Melintescu, A.

    2015-03-15

    The assessment of the environmental impact of tritium release from nuclear facilities is a topic of interest in many countries. In the IAEA's Environmental Modelling for Radiation Safety (EMRAS I) programme, progresses for routine releases were done and in the EMRAS II programme a dedicated working group (WG 7 - Tritium Accidents) focused on the potential accidental releases (liquid and atmospheric pathways). The progresses achieved in WG 7 were included in a complex report - a technical document of IAEA covering both liquid and atmospheric accidental release consequences. A brief description of the progresses achieved in the frame of EMRAS II WG 7 is presented. Important results have been obtained concerning washout rate, the deposition on the soil of HTO and HT, the HTO uptake by leaves and the subsequent conversion to OBT (organically bound tritium) during daylight. Further needs of the processes understanding and the experimental efforts are emphasised.

  16. Cu{sup II} coordination polymers based on 5-methoxyisophthalate and flexible N-donor ligands: Structures and magnetic properties

    SciTech Connect (OSTI)

    Chang, Xin-Hong; Qin, Jian-Hua; Ma, Lu-Fang; Wang, Li-Ya

    2014-04-01

    Three Cu{sup II} coordination polymers, ([Cu{sub 2}(CH{sub 3}O-ip){sub 2}(bmib)]){sub n} (1), ([Cu{sub 2}(CH{sub 3}O-ip){sub 2}(bmib){sub 2}]){sub n} (2) and ([Cu(CH{sub 3}O-ip)(bbip)]∙2H{sub 2}O){sub n} (3) (CH{sub 3}O-H{sub 2}ip is 5-methoxyisophthalic acid, bmib is 1,4-bis(2-methylimidazol-1-yl)butane and bbip is 1,3-bis(1H-benzimidazolyl)propane), have been synthesized by hydrothermal methods. Complexes 1–3 were structurally characterized by elemental analysis, infrared (IR) spectra and X-ray single-crystal diffraction. Complex 1 shows a 3D six-connected self-penetrating network based on paddlewheel secondary building units. Complex 2 has a 3-fold interpenetrating 3D diamond framework. Complex 3 possesses a 1D tube-like chain. Thermo-gravimetric and magnetic properties of 1–3 were also investigated. - Graphical abstract: Structures and magnetic properties of copper(II) coordination polymers constructed from 5-methoxyisophthalate linker and two flexible N-donor ancillary ligands. Three copper(II) coordination polymers with 5-methoxyisophthalate and two related flexible N-donor ancillary ligands have been synthesized and structurally characterized. Moreover, thermal behaviors and magnetic properties of these complexes have also been investigated. - Highlights: • Three Cu(II) coordination polymers were synthesized. • The conformations of N-donor ligands and pH value have an effect on the final structures. • The magnetic properties of 1–3 have been investigated.

  17. Photosystem II

    ScienceCinema (OSTI)

    James Barber

    2010-09-01

    James Barber, Ernst Chain Professor of Biochemistry at Imperial College, London, gives a BSA Distinguished Lecture titled, "The Structure and Function of Photosystem II: The Water-Splitting Enzyme of Photosynthesis."

  18. A Structural Model Guide For Geothermal Exploration In Ancestral...

    Open Energy Info (EERE)

    traverse the base of the AMB volcano. This master fault induced fracture-controlled permeability where fluids in the Tongonan Geothermal Field circulate. The structural model...

  19. High resolution structures of the bone morphogenetic protein type II receptor in two crystal forms: Implications for ligand binding

    SciTech Connect (OSTI)

    Mace, Peter D.; Cutfield, John F.; Cutfield, Sue M. . E-mail: sue.cutfield@otago.ac.nz

    2006-12-29

    BMPRII is a type II TGF-{beta} serine threonine kinase receptor which is integral to the bone morphogenetic protein (BMP) signalling pathway. It is known to bind BMP and growth differentiation factor (GDF) ligands, and has overlapping ligand specificity with the activin type II receptor, ActRII. In contrast to activin and TGF-{beta} type ligands, BMPs bind to type II receptors with lower affinity than type I receptors. Crystals of the BMPRII ectodomain were grown in two different forms, both of which diffracted to high resolution. The tetragonal form exhibited some disorder, whereas the entire polypeptide was seen in the orthorhombic form. The two structures retain the basic three-finger toxin fold of other TGF-{beta} receptor ectodomains, and share the main hydrophobic patch used by ActRII to bind various ligands. However, they present different conformations of the A-loop at the periphery of the proposed ligand-binding interface, in conjunction with rearrangement of a disulfide bridge within the loop. This particular disulfide (Cys94-Cys117) is only present in BMPRII and activin receptors, suggesting that it is important for their likely shared mode of binding. Evidence is presented that the two crystal forms represent ligand-bound and free conformations of BMPRII. Comparison with the solved structure of ActRII bound to BMP2 suggests that His87, unique amongst TGF-{beta} receptors, may play a key role in ligand recognition.

  20. Mechanism of Bacterial Cell-Surface Attachment Revealed by the Structure of Cellulosomal Type II Cohesin-dockerin Complex

    SciTech Connect (OSTI)

    Adams,J.; Pal, G.; Jia, Z.; Smith, S.

    2006-01-01

    Bacterial cell-surface attachment of macromolecular complexes maintains the microorganism in close proximity to extracellular substrates and allows for optimal uptake of hydrolytic byproducts. The cellulosome is a large multienzyme complex used by many anaerobic bacteria for the efficient degradation of plant cell-wall polysaccharides. The mechanism of cellulosome retention to the bacterial cell surface involves a calcium-mediated protein-protein interaction between the dockerin (Doc) module from the cellulosomal scaffold and a cohesin (Coh) module of cell-surface proteins located within the proteoglycan layer. Here, we report the structure of an ultra-high-affinity (K{sub a} = 1.44 x 10{sup 10} M{sup 1-}) complex between type II Doc, together with its neighboring X module from the cellulosome scaffold of Clostridium thermocellum, and a type II Coh module associated with the bacterial cell surface. Identification of X module-Doc and X module-Coh contacts reveal roles for the X module in Doc stability and enhanced Coh recognition. This extremely tight interaction involves one face of the Coh and both helices of the Doc and comprises significant hydrophobic character and a complementary extensive hydrogen-bond network. This structure represents a unique mechanism for cell-surface attachment in anaerobic bacteria and provides a rationale for discriminating between type I and type II Coh modules.

  1. Revenue Requirements Modeling System (RRMS) documentation. Volume II. Appendix D: operator's manual; Appendix E: program maintenance guide. Final report. [COMPUSTAT II

    SciTech Connect (OSTI)

    Not Available

    1986-03-01

    The Revenue Requirements Modeling System (RRMS) is a utility specific financial modeling System used by the Energy Information Administration (EIA) to evaluate the impact on electric utilities of changes in the regulatory, economic and tax environments. Included in the RRMS is a power plant life-cycle revenue requirements model designed to assess the comparative economic advantage of alternative generating plant. This report is Volume II of a 2 volume set and provides a programmer's guide which describes new user initialization procedures and data base update procedures. This report also provides a software maintenance guide which contains listings of all computer code for the models. Volume I provides a methodology description and user's guide, a model abstract and technical appendix, and sample input and output for the models.

  2. Synthesis and structural characterization of two half-sandwich nickel(II) complexes with the scorpionate ligands

    SciTech Connect (OSTI)

    Wang, G.-F. E-mail: s-shuwen@163.com; Zhang, X.; Sun, S.-W.; Sun, H.; Ma, H.-X.

    2015-12-15

    The synthesis and characterization of two new halfsandwich mononuclear nickel(II) complexes with the scorpionate ligands, [k{sup 3}-N, N',N''-Tp{sup t-Bu}, {sup Me}NiI] (1) and [k{sup 3}-N,N',N''-Tp{sup t-Bu}, {sup Me}NiNO{sub 3}] (2), are reported. These complexes have been fully characterized by elemental analyses and infrared spectra. Their molecular structures were determined by single crystal X-ray diffraction. The nickel(II) ion of complex 1 is in a four-coordinate environment, in which the donor atoms are provided by three nitrogen atoms of a hydrotris(pyrazolyl) borate ligand and one iodide atom, while that of complex 2 is in a five-coordinate environment with three nitrogen atoms from a hydrotris(pyrazolyl)borate ligand and two oxygen atoms from a nitrate ion.

  3. Phase II Transport Model of Corrective Action Unit 98: Frenchman Flat, Nevada Test Site, Nye County, Nevada, Revision 1

    SciTech Connect (OSTI)

    Gregg Ruskuaff

    2010-01-01

    This document, the Phase II Frenchman Flat transport report, presents the results of radionuclide transport simulations that incorporate groundwater radionuclide transport model statistical and structural uncertainty, and lead to forecasts of the contaminant boundary (CB) for a set of representative models from an ensemble of possible models. This work, as described in the Federal Facility Agreement and Consent Order (FFACO) Underground Test Area (UGTA) strategy (FFACO, 1996; amended 2010), forms an essential part of the technical basis for subsequent negotiation of the compliance boundary of the Frenchman Flat corrective action unit (CAU) by Nevada Division of Environmental Protection (NDEP) and National Nuclear Security Administration Nevada Site Office (NNSA/NSO). Underground nuclear testing via deep vertical shafts was conducted at the Nevada Test Site (NTS) from 1951 until 1992. The Frenchman Flat area, the subject of this report, was used for seven years, with 10 underground nuclear tests being conducted. The U.S. Department of Energy (DOE), NNSA/NSO initiated the UGTA Project to assess and evaluate the effects of underground nuclear tests on groundwater at the NTS and vicinity through the FFACO (1996, amended 2010). The processes that will be used to complete UGTA corrective actions are described in the “Corrective Action Strategy” in the FFACO Appendix VI, Revision No. 2 (February 20, 2008).

  4. HIERARCHICAL METHODOLOGY FOR MODELING HYDROGEN STORAGE SYSTEMS PART II: DETAILED MODELS

    SciTech Connect (OSTI)

    Hardy, B; Donald L. Anton, D

    2008-12-22

    There is significant interest in hydrogen storage systems that employ a media which either adsorbs, absorbs or reacts with hydrogen in a nearly reversible manner. In any media based storage system the rate of hydrogen uptake and the system capacity is governed by a number of complex, coupled physical processes. To design and evaluate such storage systems, a comprehensive methodology was developed, consisting of a hierarchical sequence of models that range from scoping calculations to numerical models that couple reaction kinetics with heat and mass transfer for both the hydrogen charging and discharging phases. The scoping models were presented in Part I [1] of this two part series of papers. This paper describes a detailed numerical model that integrates the phenomena occurring when hydrogen is charged and discharged. A specific application of the methodology is made to a system using NaAlH{sub 4} as the storage media.

  5. Aromatic carboxylate effect on dimensionality of three bis(benzimidazole)-based cobalt(II) coordination polymers: Syntheses, structures and properties

    SciTech Connect (OSTI)

    Zhang, Ju-Wen; Gong, Chun-Hua; Hou, Li-Li; Tian, Ai-Xiang; Wang, Xiu-Li

    2013-09-15

    Three new metal-organic coordination polymers [Co(4-bbc){sub 2}(bbbm)] (1), [Co(3,5-pdc)(bbbm)]·2H{sub 2}O (2) and [Co(1,4-ndc)(bbbm)] (3) (4-Hbbc=4-bromobenzoic acid, 3,5-H{sub 2}pdc=3,5-pyridinedicarboxylic acid, 1,4-H{sub 2}ndc=1,4-naphthalenedicarboxylic acid and bbbm=1,1-(1,4-butanediyl)bis-1H-benzimidazole) were hydrothermally synthesized and structurally characterized. Polymer 1 is a 1D chain formed by the bbbm ligands and Co{sup II} ions. Polymer 2 exhibits a 2D network with a (3·4·5)(3{sup 2}·4·5·6{sup 2}·7{sup 4}) topology. Polymer 3 possesses a 3D three-fold interpenetrating framework. The versatile structures of title polymers indicate that the aromatic carboxylates have an important influence on the dimensionality of 1–3. Moreover, the thermal stability, electrochemical and luminescent properties of 1–3 were investigated. - graphical abstract: Three bis(benzimidazole)-based cobalt(II) coordination polymers tuned by aromatic carboxylates were hydrothermally synthesized and structurally characterized. The aromatic carboxylates play a key role in the dimensionality of three polymers. The electrochemical and luminescent properties of three polymers were investigated. Display Omitted - Highlights: • Three bis(benzimidazole)-based cobalt(II) coordination polymers tuned by aromatic carboxylates were obtained. • The aromatic carboxylates have an important influence on the dimensionality of three polymers. • The electrochemical and luminescent properties of three polymers were investigated.

  6. Aerobic C-H Acetoxylation of 8-Methylquinoline in PdII-Pyridinecarboxylic Acid Systems: Some Structure-Reactivity Relationships

    SciTech Connect (OSTI)

    Wang, Daoyong; Zavalij, Peter Y.; Vedernikov, Andrei N.

    2013-09-09

    Catalytic oxidative CH acetoxylation of 8-methylquinoline as a model substrate with O2 as oxidant was performed using palladium(II) carboxylate catalysts derived from four different pyridinecarboxylic acids able to form palladium(II) chelates of different size. A comparison of the rates of the substrate CH activation and the O2 activation steps shows that the CH activation step is rate-limiting, whereas the O2 activation occurs at a much faster rate already at 20 C. The chelate ring size and the chelate ring strain of the catalytically active species are proposed to be the key factors affecting the rate of the CH activation.

  7. Emergency Response Equipment and Related Training: Airborne Radiological Computer System (Model II)

    SciTech Connect (OSTI)

    David P. Colton

    2007-02-28

    The materials included in the Airborne Radiological Computer System, Model-II (ARCS-II) were assembled with several considerations in mind. First, the system was designed to measure and record the airborne gamma radiation levels and the corresponding latitude and longitude coordinates, and to provide a first overview look of the extent and severity of an accident's impact. Second, the portable system had to be light enough and durable enough that it could be mounted in an aircraft, ground vehicle, or watercraft. Third, the system must control the collection and storage of the data, as well as provide a real-time display of the data collection results to the operator. The notebook computer and color graphics printer components of the system would only be used for analyzing and plotting the data. In essence, the provided equipment is composed of an acquisition system and an analysis system. The data can be transferred from the acquisition system to the analysis system at the end of the data collection or at some other agreeable time.

  8. MODELING UNDERGROUND STRUCTURE VULNERABILITY IN JOINTED ROCK

    SciTech Connect (OSTI)

    R. SWIFT; D. STEEDMAN

    2001-02-01

    The vulnerability of underground structures and openings in deep jointed rock to ground shock attack is of chief concern to military planning and security. Damage and/or loss of stability to a structure in jointed rock, often manifested as brittle failure and accompanied with block movement, can depend significantly on jointed properties, such as spacing, orientation, strength, and block character. We apply a hybrid Discrete Element Method combined with the Smooth Particle Hydrodynamics approach to simulate the MIGHTY NORTH event, a definitive high-explosive test performed on an aluminum lined cylindrical opening in jointed Salem limestone. Representing limestone with discrete elements having elastic-equivalence and explicit brittle tensile behavior and the liner as an elastic-plastic continuum provides good agreement with the experiment and damage obtained with finite-element simulations. Extending the approach to parameter variations shows damage is substantially altered by differences in joint geometry and liner properties.

  9. System for the Analysis of Global Energy Markets - Vol. II, Model Documentation

    Reports and Publications (EIA)

    2003-01-01

    The second volume provides a data implementation guide that lists all naming conventions and model constraints. In addition, Volume 1 has two appendixes that provide a schematic of the System for the Analysis of Global Energy Markets (SAGE) structure and a listing of the source code, respectively.

  10. Molecular, crystal, and electronic structure of the cobalt(II) complex with 10-(2-benzothiazolylazo)-9-phenanthrol

    SciTech Connect (OSTI)

    Linko, R. V.; Sokol, V. I.; Polyanskaya, N. A.; Ryabov, M. A.; Strashnov, P. V.; Davydov, V. V.; Sergienko, V. S.

    2013-05-15

    The reaction of 10-(2-benzothiazolylazo)-9-phenanthrol (HL) with cobalt(II) acetate gives the coordination compound [CoL{sub 2}] {center_dot} CHCl{sub 3} (I). The molecular and crystal structure of I is determined by X-ray diffraction. The coordination polyhedron of the Co atom in complex I is an octahedron. The anion L acts as a tridentate chelating ligand and is coordinated to the Co atom through the phenanthrenequinone O1 atom and the benzothiazole N1 atom of the moieties L and the N3 atom of the azo group to form two five-membered metallocycles. The molecular and electronic structures of the compounds HL, L, and CoL{sub 2} are studied at the density functional theory level. The results of the quantum-chemical calculations are in good agreement with the values determined by X-ray diffraction.

  11. Viscoelastic Model for Lung Parenchyma for Multi-Scale Modeling of Respiratory System, Phase II: Dodecahedral Micro-Model

    SciTech Connect (OSTI)

    Freed, Alan D.; Einstein, Daniel R.; Carson, James P.; Jacob, Rick E.

    2012-03-01

    In the first year of this contractual effort a hypo-elastic constitutive model was developed and shown to have great potential in modeling the elastic response of parenchyma. This model resides at the macroscopic level of the continuum. In this, the second year of our support, an isotropic dodecahedron is employed as an alveolar model. This is a microscopic model for parenchyma. A hopeful outcome is that the linkage between these two scales of modeling will be a source of insight and inspiration that will aid us in the final year's activity: creating a viscoelastic model for parenchyma.

  12. Three Dimensional Response Spectrum Soil Structure Modeling Versus Conceptual Understanding To Illustrate Seismic Response Of Structures

    SciTech Connect (OSTI)

    Touqan, Abdul Razzaq

    2008-07-08

    Present methods of analysis and mathematical modeling contain so many assumptions that separate them from reality and thus represent a defect in design which makes it difficult to analyze reasons of failure. Three dimensional (3D) modeling is so superior to 1D or 2D modeling, static analysis deviates from the true nature of earthquake load which is 'a dynamic punch', and conflicting assumptions exist between structural engineers (who assume flexible structures on rigid block foundations) and geotechnical engineers (who assume flexible foundations supporting rigid structures). Thus a 3D dynamic soil-structure interaction is a step that removes many of the assumptions and thus clears reality to a greater extent. However such a model cannot be analytically analyzed. We need to anatomize and analogize it. The paper will represent a conceptual (analogical) 1D model for soil structure interaction and clarifies it by comparing its outcome with 3D dynamic soil-structure finite element analysis of two structures. The aim is to focus on how to calculate the period of the structure and to investigate effect of variation of stiffness on soil-structure interaction.

  13. Scientists model brain structure to help computers recognize...

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

    The team tried developing a computer model based on human neural structure and function, ... Introspectively, we know that the human brain solves this problem very well. We only have ...

  14. STRUCTURE IN THE 3D GALAXY DISTRIBUTION. II. VOIDS AND WATERSHEDS OF LOCAL MAXIMA AND MINIMA

    SciTech Connect (OSTI)

    Way, M. J.; Gazis, P. R.; Scargle, Jeffrey D. E-mail: PGazis@sbcglobal.net

    2015-01-20

    The major uncertainties in studies of the multi-scale structure of the universe arise not from observational errors but from the variety of legitimate definitions and detection methods for individual structures. To facilitate the study of these methodological dependencies, we have carried out 12 different analyses defining structures in various ways. This has been done in a purely geometrical way by utilizing the HOP algorithm as a unique parameter-free method of assigning groups of galaxies to local density maxima or minima. From three density estimation techniques (smoothing kernels, Bayesian blocks, and self-organizing maps) applied to three data sets (the Sloan Digital Sky Survey Data Release 7, the Millennium simulation, and randomly distributed points) we tabulate information that can be used to construct catalogs of structures connected to local density maxima and minima. We also introduce a void finder that utilizes a method to assemble Delaunay tetrahedra into connected structures and characterizes regions empty of galaxies in the source catalog.

  15. Structure And Dynamics of the Hydrated Palladium(II) Ion in Aqueous Solution a QMCF MD Simulation And EXAFS Spectroscopic Study

    SciTech Connect (OSTI)

    Hofer, T.S.; Randolf, B.R.; Shah, S.Adnan Ali; Rode, B.M.; Persson, I.

    2009-06-01

    The pharmacologically and industrially important palladium(II) ion is usually characterised as square-planar structure in aqueous solution, similar to the platinum(II) ion. Our investigations by means of the most modern experimental and theoretical methods give clear indications, however, that the hydrated palladium(II) ion is hexa-coordinated, with four ligands arranged in a plane at 2.0 {angstrom} plus two additional ligands in axial positions showing an elongated bond distance of 2.7-2.8 A. The second shell consists in average of 8.0 ligands at a mean distance of 4.4 {angstrom}. This structure provides a new basis for the interpretation of the kinetic properties of palladium(II) complexes.

  16. Swift heavy ion irradiation of Pt nanocrystals: II. Structural changes and H desorption

    SciTech Connect (OSTI)

    Giulian, R.; Araujo, L.L.; Kluth, P.; Sprouster, D.J.; Schnohr, C.S.; Byrne, A.P.; Ridgway, M.C.

    2014-09-24

    The structural properties and H desorption from embedded Pt nanocrystals (NCs) following irradiation with swift heavy ions were investigated as a function of energy and fluence. From x-ray absorption near-edge spectroscopy analysis, Pt-H bonding was identified in NCs annealed in a forming gas (95% N{sub 2} + 5% H{sub 2}) ambient. The H content decreased upon irradiation and the desorption process was NC-size dependent such that larger NCs required a higher fluence to achieve a H-free state. Pt-H bonding and NC dissolution both perturbed the NC structural parameters (coordination number, bond-length and mean-square relative displacement) as determined with extended x-ray absorption fine structure measurements.

  17. Structural Dimensions, Fabrication, Materials, and Operational History for Types I and II Waste Tanks

    SciTech Connect (OSTI)

    Wiersma, B.J.

    2000-08-16

    Radioactive waste is confined in 48 underground storage tanks at the Savannah River Site. The waste will eventually be processed and transferred to other site facilities for stabilization. Based on waste removal and processing schedules, many of the tanks, including those with flaws and/or defects, will be required to be in service for another 15 to 20 years. Until the waste is removed from storage, transferred, and processed, the materials and structures of the tanks must maintain a confinement function by providing a leak-tight barrier to the environment and by maintaining acceptable structural stability during design basis event which include loading from both normal service and abnormal conditions.

  18. Extended-soft-core baryon-baryon model. II. Hyperon-nucleon interaction

    SciTech Connect (OSTI)

    Rijken, Th.A.; Yamamoto, Y.

    2006-04-15

    The YN results are presented from the extended soft-core (ESC) interactions. They consist of local and nonlocal potentials because of (i) one-boson exchanges (OBE), which are the members of nonets of pseudoscalar, vector, scalar, and axial mesons; (ii) diffractive exchanges; (iii) two-pseudoscalar exchange; and (iv) meson-pair exchange (MPE). Both the OBE and pair vertices are regulated by Gaussian form factors producing potentials with a soft behavior near the origin. The assignment of the cutoff masses for the baryon-baryon-meson (BBM) vertices is dependent on the SU(3) classification of the exchanged mesons for OBE and a similar scheme for MPE. The particular version of the ESC model, called ESC04 [T. A. Rijken, Phys. Rev. C 73, 044007 (2006)], describes nucleon-nucleon (NN) and hyperon-nucleon (YN) interactions in a unified way using broken SU(3) symmetry. Novel ingredients are the inclusion of (i) the axial-vector meson potentials and (ii) a zero in the scalar- and axial-vector meson form factors. These innovations made it possible for the first time to keep the parameters of the model close to the predictions of the {sup 3}P{sub 0} quark-antiquark creation model. This is also the case for the F/(F+D) ratios. Furthermore, the introduction of the zero helped to avoid the occurrence of unwanted bound states. Broken SU(3) symmetry serves to connect the NN and the YN channels, which leaves after fitting NN only a few free parameters for the determination of the YN interactions. In particular, the meson-baryon coupling constants are calculated via SU(3) using the coupling constants of the NN analysis as input. Here, as a novel feature, medium-strong flavor-symmetry breaking (FSB) of the coupling constants was allowed, using the {sup 3}P{sub 0} model with a Gell-Mann-Okubo hypercharge breaking for the BBM coupling. Very good fits for ESC model with and without FSB were obtained. The charge-symmetry breaking in the {lambda}p and {lambda}n channels, which is an SU(2

  19. The crystal and molecular structure of bis[1,3-bis(diphenylphosphino)propane] dichlororuthenium(II)

    SciTech Connect (OSTI)

    Fontes, M.R.M.; Oliva, G.; Cordeiro, L.A.C.; Batista, A.A.

    1993-12-31

    The title compound, trans-[Ru(dpp){sub 2}Cl{sub 2}], crystallizes in the triclinic space group P1, with a = 9.529(1), b = 11.071(1), c = 11.936(1) {angstrom}, {alpha} = 71.967(9), {beta} = 72.879(6), {gamma} = 88.703(9){degrees}, V = 1141.1(2) {angstrom}{sup 3} and Z = 1. The structure was solved and refined to a final R = 0.039, for 3126 independently observed reflections with I > 3{sigma} (I). The ruthenium(II) ion is located on a crystallographic centre of symmetry and shows a distorted octahedral coordination with the chloride atoms in an exactly trans configuration. 19 refs., 1 fig., 3 tabs.

  20. Structure formation in a nonlocally modified gravity model

    SciTech Connect (OSTI)

    Park, Sohyun; Dodelson, Scott

    2013-01-01

    We study a nonlocally modified gravity model proposed by Deser and Woodard which gives an explanation for current cosmic acceleration. By deriving and solving the equations governing the evolution of the structure in the Universe, we show that this model predicts a pattern of growth that differs from standard general relativity (+dark energy) at the 10-30% level. These differences will be easily probed by the next generation of galaxy surveys, so the model should be tested shortly.

  1. Search for non-standard model signatures in the WZ/ZZ final state at CDF run II

    SciTech Connect (OSTI)

    Norman, Matthew; /UC, San Diego

    2009-01-01

    This thesis discusses a search for non-Standard Model physics in heavy diboson production in the dilepton-dijet final state, using 1.9 fb{sup -1} of data from the CDF Run II detector. New limits are set on the anomalous coupling parameters for ZZ and WZ production based on limiting the production cross-section at high {cflx s}. Additionally limits are set on the direct decay of new physics to ZZ andWZ diboson pairs. The nature and parameters of the CDF Run II detector are discussed, as are the influences that it has on the methods of our analysis.

  2. Modeling of fluidized-bed combustion of coal: Phase II, final reports. Volume III. Model predictions and results

    SciTech Connect (OSTI)

    Louis, J.F.; Tung, S.E.

    1980-10-01

    This document is the third of a seven volume series of our Phase II Final Report. This volume deals with parametric studies carried out using the FBC model. A comparison with available pilot plant data is included where such data are available. This volume in essence documents model performance; describing predictions on bubble growth, combustion characteristics, sulfur capture, heat transfer and related parameters. The model has approximately forty input variables which are at the disposal of the user. The user has the option to change a few or all of these input variables. In the parametric studies reported here, a large number of input variables whose variation is less critical to the predicted results, were maintained constant at the default values. On the other hand, those parameters whose selection is very important in design and operation of the FBC's were varied in suitable operating regions. The chief among such parameters are: bed temperature, coal feed size distribution (2 parameters), average bed-sorbent size, calcium to sulfur molar ratio, superficial velocity, excess air fraction, and bed weight (or bed height). The computations for obtaining the parametric relationships are based upon selection of a geometrical design for the combustor. Bed cross-section is 6' x 6', bed height is 4', and the freeboard height is 16'. The heat transfer tubes have 2'' OD, a pitch of 10'', and are located on an equilateral triangle pattern. The air distributor is a perforated plate with 0.1'' diameter holes on a rectangular grid with 0.75'' center-to-center spacing.

  3. Modeling of fluidized-bed combustion of coal: Phase II, final reports. Volume V. Appendix: stability and instability in fluidized-bed combustion

    SciTech Connect (OSTI)

    Louis, J.F.; Tung, S.E.

    1980-10-01

    This document is the fifth of the seven volumes series of our Phase II Final Report. The material developed in this volume has not been incorporated into the system model. It will be used as a precursor of a transient model to be developed in the next phase of our model work. There have been various fluidized combustor models of differing complexity and scope published in the literature. Most of these models have identified and predicted - often in satisfactory agreement with results from pilot units - the key steady state combustor characteristics such as the mass of carbon in the bed (carbon loading), the combustion efficiency, the sulfur retention by the solid sorbent and the pollutant (mainly NO/sub x/) emissions. These models, however, cannot be in most instances successfully used to study the extinction and ignition characteristics of the combustor because they are isothermal in structure in the sense that the bed temperature is not an output variable but rather an input one and must be a priori specified. In order to remedy these inadequacies of the previous models, we here present a comprehensive account of the formulation and some typical results of a new nonisothermal model which has been developed in order to study, among other things, the ignition and extinction characteristics of the AFBC units. This model is able to predict the temperature patterns in the bed, the carbon loading, the combustion efficiency and the O/sub 2/ and CO concentration profiles in the combustor for the different design or operational characteristics.

  4. Validated Competing Event Model for the Stage I-II Endometrial Cancer Population

    SciTech Connect (OSTI)

    Carmona, Ruben; Gulaya, Sachin; Murphy, James D.; Rose, Brent S.; Wu, John; Noticewala, Sonal; McHale, Michael T.; Yashar, Catheryn M.; Vaida, Florin; Mell, Loren K.

    2014-07-15

    Purpose/Objectives(s): Early-stage endometrial cancer patients are at higher risk of noncancer mortality than of cancer mortality. Competing event models incorporating comorbidity could help identify women most likely to benefit from treatment intensification. Methods and Materials: 67,397 women with stage I-II endometrioid adenocarcinoma after total hysterectomy diagnosed from 1988 to 2009 were identified in Surveillance, Epidemiology, and End Results (SEER) and linked SEER-Medicare databases. Using demographic and clinical information, including comorbidity, we sought to develop and validate a risk score to predict the incidence of competing mortality. Results: In the validation cohort, increasing competing mortality risk score was associated with increased risk of noncancer mortality (subdistribution hazard ratio [SDHR], 1.92; 95% confidence interval [CI], 1.60-2.30) and decreased risk of endometrial cancer mortality (SDHR, 0.61; 95% CI, 0.55-0.78). Controlling for other variables, Charlson Comorbidity Index (CCI)=1 (SDHR, 1.62; 95% CI, 1.45-1.82) and CCI >1 (SDHR, 3.31; 95% CI, 2.74-4.01) were associated with increased risk of noncancer mortality. The 10-year cumulative incidences of competing mortality within low-, medium-, and high-risk strata were 27.3% (95% CI, 25.2%-29.4%), 34.6% (95% CI, 32.5%-36.7%), and 50.3% (95% CI, 48.2%-52.6%), respectively. With increasing competing mortality risk score, we observed a significant decline in omega (?), indicating a diminishing likelihood of benefit from treatment intensification. Conclusion: Comorbidity and other factors influence the risk of competing mortality among patients with early-stage endometrial cancer. Competing event models could improve our ability to identify patients likely to benefit from treatment intensification.

  5. Cement-aggregate compatibility and structure property relationships including modelling

    SciTech Connect (OSTI)

    Jennings, H.M.; Xi, Y.

    1993-07-15

    The role of aggregate, and its interface with cement paste, is discussed with a view toward establishing models that relate structure to properties. Both short (nm) and long (mm) range structure must be considered. The short range structure of the interface depends not only on the physical distribution of the various phases, but also on moisture content and reactivity of aggregate. Changes that occur on drying, i.e. shrinkage, may alter the structure which, in turn, feeds back to alter further drying and shrinkage. The interaction is dynamic, even without further hydration of cement paste, and the dynamic characteristic must be considered in order to fully understand and model its contribution to properties. Microstructure and properties are two subjects which have been pursued somewhat separately. This review discusses both disciplines with a view toward finding common research goals in the future. Finally, comment is made on possible chemical reactions which may occur between aggregate and cement paste.

  6. Advances on statistical/thermodynamical models for unpolarized structure functions

    SciTech Connect (OSTI)

    Trevisan, Luis A.; Mirez, Carlos; Tomio, Lauro

    2013-03-25

    During the eights and nineties many statistical/thermodynamical models were proposed to describe the nucleons' structure functions and distribution of the quarks in the hadrons. Most of these models describe the compound quarks and gluons inside the nucleon as a Fermi / Bose gas respectively, confined in a MIT bag with continuous energy levels. Another models considers discrete spectrum. Some interesting features of the nucleons are obtained by these models, like the sea asymmetries {sup -}d/{sup -}u and {sup -}d-{sup -}u.

  7. PHASE STRUCTURE OF TWISTED EGUCHI-KAWAI MODEL.

    SciTech Connect (OSTI)

    ISHIKAWA,T.; AZEYANAGI, T.; HANADA, M.; HIRATA, T.

    2007-07-30

    We study the phase structure of the four-dimensional twisted Eguchi-Kawai model using numerical simulations. This model is an effective tool for studying SU(N) gauge theory in the large-N limit and provides a nonperturbative formulation of the gauge theory on noncommutative spaces. Recently it was found that its Z{sub n}{sup 4} symmetry, which is crucial for the validity of this model, can break spontaneously in the intermediate coupling region. We investigate in detail the symmetry breaking point from the weak coupling side. Our simulation results show that the continuum limit of this model cannot be taken.

  8. Mechanical modeling of the growth of salt structures

    SciTech Connect (OSTI)

    Alfaro, R.A.M.

    1993-05-01

    A 2D numerical model for studying the morphology and history of salt structures by way of computer simulations is presented. The model is based on conservation laws for physical systems, a fluid marker equation to keep track of the salt/sediments interface, and two constitutive laws for rocksalt. When buoyancy alone is considered, the fluid-assisted diffusion model predicts evolution of salt structures 2.5 times faster than the power-law creep model. Both rheological laws predict strain rates of the order of 4.0 {times} 10{sup {minus}15}s{sup {minus}1} for similar structural maturity level of salt structures. Equivalent stresses and viscosities predicted by the fluid-assisted diffusion law are 10{sup 2} times smaller than those predicted by the power-law creep rheology. Use of East Texas Basin sedimentation rates and power-law creep rheology indicate that differential loading is an effective mechanism to induce perturbations that amplify and evolve to mature salt structures, similar to those observed under natural geological conditions.

  9. Structure and thermodynamics of core-softened models for alcohols

    SciTech Connect (OSTI)

    Munaò, Gianmarco; Urbic, Tomaz

    2015-06-07

    The phase behavior and the fluid structure of coarse-grain models for alcohols are studied by means of reference interaction site model (RISM) theory and Monte Carlo simulations. Specifically, we model ethanol and 1-propanol as linear rigid chains constituted by three (trimers) and four (tetramers) partially fused spheres, respectively. Thermodynamic properties of these models are examined in the RISM context, by employing closed formulæ for the calculation of free energy and pressure. Gas-liquid coexistence curves for trimers and tetramers are reported and compared with already existing data for a dimer model of methanol. Critical temperatures slightly increase with the number of CH{sub 2} groups in the chain, while critical pressures and densities decrease. Such a behavior qualitatively reproduces the trend observed in experiments on methanol, ethanol, and 1-propanol and suggests that our coarse-grain models, despite their simplicity, can reproduce the essential features of the phase behavior of such alcohols. The fluid structure of these models is investigated by computing radial distribution function g{sub ij}(r) and static structure factor S{sub ij}(k); the latter shows the presence of a low−k peak at intermediate-high packing fractions and low temperatures, suggesting the presence of aggregates for both trimers and tetramers.

  10. Three-dimensional modeling of diesel engine intake flow, combustion and emissions-II

    SciTech Connect (OSTI)

    Reitz, R.D.; Rutland, C.J.

    1993-09-01

    A three-dimensional computer code, KIVA, is being modified to include state-of-the-art submodels for diesel engine flow and combustion. Improved and/or new submodels which have already been implemented and previously reported are: Wall heat transfer with unsteadiness and compressibility, laminar-turbulent characteristic time combustion with unburned HC and Zeldo`vich NO{sub x}, and spray/wall impingement with rebounding and sliding drops. Progress on the implementation of improved spray drop drag and drop breakup models, the formulation and testing of a multistep kinetics ignition model and preliminary soot modeling results are described in this report. In addition, the use of a block structured version of KIVA to model the intake flow process is described. A grid generation scheme has been developed for modeling realistic (complex) engine geometries, and computations have been made of intake flow in the ports and combustion chamber of a two-intake-valve engine. The research also involves the use of the code to assess the effects of subprocesses on diesel engine performance. The accuracy of the predictions is being tested by comparisons with engine experiments. To date, comparisons have been made with measured engine cylinder pressure, temperature and heat flux data, and the model results are in good agreement with the experiments. Work is in progress that will allow validation of in-cylinder flow and soot formation predictions. An engine test facility is described that is being used to provide the needed validation data. Test results have been obtained showing the effect of injection rate and split injections on engine performance and emissions.

  11. Model of evolution of surface grain structure under ion bombardment

    SciTech Connect (OSTI)

    Knyazeva, Anna G.; Kryukova, Olga N.

    2014-11-14

    Diffusion and chemical reactions in multicomponent systems play an important role in numerous technology applications. For example, surface treatment of materials and coatings by particle beam leads to chemical composition and grain structure change. To investigate the thermal-diffusion and chemical processes affecting the evolution of surface structure, the mathematical modeling is efficient addition to experiment. In this paper two-dimensional model is discussed to describe the evolution of titanium nitride coating on the iron substrate under implantation of boron and carbon. The equation for diffusion fluxes and reaction rate are obtained using Gibbs energy expansion into series with respect to concentration and their gradients.

  12. Physics with gamma-beams and charged particle detectors: I) Nuclear structure II) Nuclear astrophysics

    SciTech Connect (OSTI)

    Gai, Moshe

    2015-02-24

    The Charged Particle Working Group (CPWG) is proposing to construct large area Silicon Strip Detector (SSD), a gas Time Projection Chamber detector read by an electronic readout system (eTPC) and a Bubble Chamber (BC) containing superheated high purity water to be used in measurements utilizing intense gamma-ray beams from the newly constructed ELI-NP facility at Magurele, Bucharest in Romania. We intend to use the SSD and eTPC detectors to address essential problems in nuclear structure physics, such as clustering and the many alpha-decay of light nuclei such as {sup 12}C and {sup 16}O. All three detectors (SSD, eTPC and BC) will be used to address central problems in nuclear astrophysics such as the astrophysical cross section factor of the {sup 12}C(α,γ) reaction and other processes central to stellar evolution. The CPWG intends to submit to the ELI-NP facility a Technical Design Report (TDR) for the proposed detectors.

  13. Structural properties and band offset determination of p-channel mixed As/Sb type-II staggered gap tunnel field-effect transistor structure

    SciTech Connect (OSTI)

    Zhu, Y.; Jain, N.; Hudait, M. K.; Mohata, D. K.; Datta, S.; Lubyshev, D.; Fastenau, J. M.; Liu, A. K.

    2012-09-10

    The structural properties and band offset determination of p-channel staggered gap In{sub 0.7}Ga{sub 0.3}As/GaAs{sub 0.35}Sb{sub 0.65} heterostructure tunnel field-effect transistor (TFET) grown by molecular beam epitaxy (MBE) were investigated. High resolution x-ray diffraction revealed that the active layers are strained with respect to 'virtual substrate.' Dynamic secondary ion mass spectrometry confirmed an abrupt junction profile at the In{sub 0.7}Ga{sub 0.3}As/GaAs{sub 0.35}Sb{sub 0.65} heterointerface and minimal level of intermixing between As and Sb atoms. The valence band offset of 0.37 {+-} 0.05 eV was extracted from x-ray photoelectron spectroscopy. A staggered band lineup was confirmed at the heterointerface with an effective tunneling barrier height of 0.13 eV. Thus, MBE-grown staggered gap In{sub 0.7}Ga{sub 0.3}As/GaAs{sub 0.35}Sb{sub 0.65} TFET structures are a promising p-channel option to provide critical guidance for the future design of mixed As/Sb type-II based complementary logic and low power devices.

  14. Final Report: Phase II Nevada Water Resources Data, Modeling, and Visualization (DMV) Center

    SciTech Connect (OSTI)

    Jackman, Thomas; Minor, Timothy; Pohll, Gregory

    2013-07-22

    Water is unquestionably a critical resource throughout the United States. In the semi-arid west -- an area stressed by increase in human population and sprawl of the built environment -- water is the most important limiting resource. Crucially, science must understand factors that affect availability and distribution of water. To sustain growing consumptive demand, science needs to translate understanding into reliable and robust predictions of availability under weather conditions that could be average but might be extreme. These predictions are needed to support current and long-term planning. Similar to the role of weather forecast and climate prediction, water prediction over short and long temporal scales can contribute to resource strategy, governmental policy and municipal infrastructure decisions, which are arguably tied to the natural variability and unnatural change to climate. Change in seasonal and annual temperature, precipitation, snowmelt, and runoff affect the distribution of water over large temporal and spatial scales, which impact the risk of flooding and the groundwater recharge. Anthropogenic influences and impacts increase the complexity and urgency of the challenge. The goal of this project has been to develop a decision support framework of data acquisition, digital modeling, and 3D visualization. This integrated framework consists of tools for compiling, discovering and projecting our understanding of processes that control the availability and distribution of water. The framework is intended to support the analysis of the complex interactions between processes that affect water supply, from controlled availability to either scarcity or deluge. The developed framework enables DRI to promote excellence in water resource management, particularly within the Lake Tahoe basin. In principle, this framework could be replicated for other watersheds throughout the United States. Phase II of this project builds upon the research conducted during

  15. Shell model description of band structure in 48Cr

    SciTech Connect (OSTI)

    Vargas, Carlos E.; Velazquez, Victor M.

    2007-02-12

    The band structure for normal and abnormal parity bands in 48Cr are described using the m-scheme shell model. In addition to full fp-shell, two particles in the 1d3/2 orbital are allowed in order to describe intruder states. The interaction includes fp-, sd- and mixed matrix elements.

  16. Modeling Blast Loading on Buried Reinforced Concrete Structures with Zapotec

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

    Bessette, Greg C.

    2008-01-01

    A coupled Euler-Lagrange solution approach is used to model the response of a buried reinforced concrete structure subjected to a close-in detonation of a high explosive charge. The coupling algorithm is discussed along with a set of benchmark calculations involving detonations in clay and sand.

  17. Preserving Lagrangian Structure in Nonlinear Model Reduction with Application to Structural Dynamics

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

    Carlberg, Kevin; Tuminaro, Ray; Boggs, Paul

    2015-03-11

    Our work proposes a model-reduction methodology that preserves Lagrangian structure and achieves computational efficiency in the presence of high-order nonlinearities and arbitrary parameter dependence. As such, the resulting reduced-order model retains key properties such as energy conservation and symplectic time-evolution maps. We focus on parameterized simple mechanical systems subjected to Rayleigh damping and external forces, and consider an application to nonlinear structural dynamics. To preserve structure, the method first approximates the system's “Lagrangian ingredients''---the Riemannian metric, the potential-energy function, the dissipation function, and the external force---and subsequently derives reduced-order equations of motion by applying the (forced) Euler--Lagrange equation with thesemore » quantities. Moreover, from the algebraic perspective, key contributions include two efficient techniques for approximating parameterized reduced matrices while preserving symmetry and positive definiteness: matrix gappy proper orthogonal decomposition and reduced-basis sparsification. Our results for a parameterized truss-structure problem demonstrate the practical importance of preserving Lagrangian structure and illustrate the proposed method's merits: it reduces computation time while maintaining high accuracy and stability, in contrast to existing nonlinear model-reduction techniques that do not preserve structure.« less

  18. Three tetranuclear copper(II) cluster-based complexes constructed from 4-amino-1,2,4-triazole and different aromatic carboxylates: Assembly, structures, electrochemical and magnetic properties

    SciTech Connect (OSTI)

    Wang, Xiu-Li; Zhao, Wei; Zhang, Ju-Wen; Lu, Qi-Lin

    2013-02-15

    Three new tetranuclear copper(II) cluster-based complexes constructed from 4-amino-1,2,4-triazole (atrz) and three types of aromatic carboxylates, [Cu{sub 4}({mu}{sub 3}-OH){sub 2}(atrz){sub 2}(DNBA){sub 6}] (1), [Cu{sub 4}({mu}{sub 3}-OH){sub 2}(atrz){sub 2}(1,3-BDC){sub 3}]{center_dot}2H{sub 2}O (2) and [Cu{sub 4}({mu}{sub 3}-OH){sub 2}(atrz){sub 2}(SIP){sub 2}]{center_dot}4H{sub 2}O (3) (HDNBA=3,5-dinitrobenzoic acid, 1,3-H{sub 2}BDC=1,3-benzenedicarboxylic acid and NaH{sub 2}SIP=sodium 5-sulfoisophthalate), have been hydrothermally synthesized and structurally characterized. Complex 1 displays a single-molecular Cu{sup II}{sub 4} cluster structure, which is further connected by the intermolecular hydrogen-bonding interactions to form a 2D supramolecular layer. In 2, there also exist tetranuclear Cu{sup II}{sub 4} clusters, which are linked by the 1,3-BDC anions to give a 3D NaCl-type framework. In 3, the Cu{sup II}{sub 4} clusters are connected by the carboxyl and sulfo groups of SIP anions to generate 3D (4,8)-connected framework with a (4{sup 10}{center_dot}6{sup 14}{center_dot}8{sup 4})(4{sup 5}{center_dot}6){sub 2} topology. The atrz ligand conduces to the construction of tetranuclear copper(II) clusters and the carboxylates with different non-carboxyl substituent show important effects on the final structures of the title complexes. The electrochemical and magnetic properties of 1-3 have been investigated. - Graphical abstract: Three tetranuclear copper(II) cluster-based complexes based on different carboxylates have been synthesized under hydrothermal conditions. The carboxylate anions play a key role in the formation of three different structures. Highlights: Black-Right-Pointing-Pointer Three new tetranuclear copper(II) cluster-based complexes have been obtained. Black-Right-Pointing-Pointer The atrz conduces to the construction of tetranuclear copper(II) clusters. Black-Right-Pointing-Pointer Carboxylates show important effect on the structures of

  19. Comparison of {gamma}Z-structure function models

    SciTech Connect (OSTI)

    Rislow, Benjamin C.

    2013-11-01

    The {gamma}Z-box is an important contribution to the proton's weak charge. The {gamma}Z-box is calculated dispersively and depends on {gamma}Z-structure functions, F{sub {gamma}Z1,2,3}(x,Q{sup 2}) . At present there is no data for these structure functions and they must be modeled by modifying existing fits to electromagnetic data. Each group that has studied the {gamma}Z-box used different modifications. The results of the PVDIS experiment at Jefferson Lab may provide a first test of the validity of each group's models. I present details of the different models and their predictions for the PVDIS result.

  20. In situ ligand generation for novel Mn(II) and Ni(II) coordination polymers with disulfide ligand: Solvothermal syntheses, structures and magnetic properties

    SciTech Connect (OSTI)

    Han, Yinfeng Wang, Chang'an; Zheng, Zebao; Sun, Jiafeng; Nie, Kun; Zuo, Jian; Zhang, Jianping

    2015-07-15

    Two coordination polymers, ([Mn{sub 2}(L1){sub 2}(μ{sub 2}-H{sub 2}O)(H{sub 2}O){sub 4}]·5H{sub 2}O){sub n}1 and ([Ni(L1)(H{sub 2}O){sub 2}]·2H{sub 2}O){sub n}2 (H{sub 2}L1=2,2′-dithiobisnicotinic acid), were prepared by the solvothermal reactions of the Mn(II) or Ni(II) ions with 2-mercaptonanicotinic acid. In 1, the [Mn{sub 2}(COO){sub 4}] units are connected by the 2,2′-dithiobisnicotinic dianion to form a two-dimensional (4,4)-connected network. In 2, the adjacent Ni(II) ions are connected by the carboxyl groups of the 2,2′-dithiobisnicotinic dianion to form an one-dimensional inorganic rod-shaped chain [Ni(COO){sub 2}]{sub n}, which are further interconnected by the 2,2′-dithiobisnicotinic ligand, giving rise to a two-dimensional framework. Variable-temperature magnetic susceptibilities of 1 and 2 exhibit overall weak antiferromagnetic coupling between the adjacent metal ions. - Graphical abstract: Two 2D coordination polymers were synthesized by transition-metal/in-situ oxidation of 2-mercaptonicotinic acid. The compounds pack into 2D frameworks by the carboxyl groups of 2,2′-dithiobisnicotinic dianion and exhibit overall weak antiferromagnetic coupling. - Highlights: • Two 2D coordination polymers containing 2,2′-dithiobisnicotinic dianion. • In situ oxidation and dehydro coupling reaction of 2-mercaptonbenzoic acid. • Two compounds display weak antiferromagnetic exchanges.

  1. Phase II Contaminant Transport Parameters for the Groundwater Flow and Contaminant Transport Model of Corrective Action Unit 98: Frenchman Flat, Nye County, Nevada, Rev. No.: 0

    SciTech Connect (OSTI)

    DeNovio, Nicole M.; Bryant, Nathan; King, Chrissi B.; Bhark, Eric; Drellack, Sigmund L.; Pickens, John F.; Farnham, Irene; Brooks, Keely M.; Reimus, Paul; Aly, Alaa

    2005-04-01

    This report documents pertinent transport data and data analyses as part of the Phase II Corrective Action Investigation (CAI) for Frenchman Flat (FF) Corrective Action Unit (CAU) 98. The purpose of this data compilation and related analyses is to provide the primary reference to support parameterization of the Phase II FF CAU transport model.

  2. Phase II Hydrologic Data for the Groundwater Flow and Contaminant Transport Model of Corrective Action Unit 98: Frenchman Flat, Nye County, Nevada, Rev. No.: 0

    SciTech Connect (OSTI)

    John McCord

    2004-12-01

    This report documents pertinent hydrologic data and data analyses as part of the Phase II Corrective Action Investigation (CAI) for Frenchman Flat (FF) Corrective Action Unit (CAU): CAU 98. The purpose of this data compilation and related analyses is to provide the primary reference to support the development of the Phase II FF CAU groundwater flow model.

  3. Modeling the initiation and growth of delaminations in composite structures

    SciTech Connect (OSTI)

    Reedy, E.D. Jr.; Mello, F.J.; Guess, T.R.

    1996-01-01

    A method for modeling the initiation and growth of discrete delaminations in shell-like composite structures is presented. The laminate is divided into two or more sublaminates, with each sublaminate modeled with 4-noded quadrilateral shell elements. A special, 8-noded hex constraint element connects the sublaminates and makes them act as a single laminate until a prescribed failure criterion is attained. When the failure criterion is reached, the connection is broken, and a discrete delamination is initiated or grows. This approach has been implemented in a three-dimensional, finite element code. This code uses explicit time integration, and can analyze shell-like structures subjected to large deformations and complex contact conditions. Tensile, compressive, and shear laminate failures are also modeled. This paper describes the 8-noded hex constraint element used to model the initiation and growth of a delamination, and discusses associated implementation issues. In addition, calculated results for double cantilever beam and end notched flexure specimens are presented and compared to measured data to assess the ability of the present approach to reproduce observed behavior. Results are also presented for a diametrally compressed ring to demonstrate the capacity to analyze progressive failure in a highly deformed composite structure.

  4. Hybrid type-I InAs/GaAs and type-II GaSb/GaAs quantum dot structure with enhanced photoluminescence

    SciTech Connect (OSTI)

    Ji, Hai-Ming; Liang, Baolai Simmonds, Paul J.; Juang, Bor-Chau; Yang, Tao; Young, Robert J.; Huffaker, Diana L.

    2015-03-09

    We investigate the photoluminescence (PL) properties of a hybrid type-I InAs/GaAs and type-II GaSb/GaAs quantum dot (QD) structure grown in a GaAs matrix by molecular beam epitaxy. This hybrid QD structure exhibits more intense PL with a broader spectral range, compared with control samples that contain only InAs or GaSb QDs. This enhanced PL performance is attributed to additional electron and hole injection from the type-I InAs QDs into the adjacent type-II GaSb QDs. We confirm this mechanism using time-resolved and power-dependent PL. These hybrid QD structures show potential for high efficiency QD solar cell applications.

  5. Structure formation in inhomogeneous Early Dark Energy models

    SciTech Connect (OSTI)

    Batista, R.C.; Pace, F. E-mail: francesco.pace@port.ac.uk

    2013-06-01

    We study the impact of Early Dark Energy fluctuations in the linear and non-linear regimes of structure formation. In these models the energy density of dark energy is non-negligible at high redshifts and the fluctuations in the dark energy component can have the same order of magnitude of dark matter fluctuations. Since two basic approximations usually taken in the standard scenario of quintessence models, that both dark energy density during the matter dominated period and dark energy fluctuations on small scales are negligible, are not valid in such models, we first study approximate analytical solutions for dark matter and dark energy perturbations in the linear regime. This study is helpful to find consistent initial conditions for the system of equations and to analytically understand the effects of Early Dark Energy and its fluctuations, which are also verified numerically. In the linear regime we compute the matter growth and variation of the gravitational potential associated with the Integrated Sachs-Wolf effect, showing that these observables present important modifications due to Early Dark Energy fluctuations, though making them more similar to the ΛCDM model. We also make use of the Spherical Collapse model to study the influence of Early Dark Energy fluctuations in the nonlinear regime of structure formation, especially on δ{sub c} parameter, and their contribution to the halo mass, which we show can be of the order of 10%. We finally compute how the number density of halos is modified in comparison to the ΛCDM model and address the problem of how to correct the mass function in order to take into account the contribution of clustered dark energy. We conclude that the inhomogeneous Early Dark Energy models are more similar to the ΛCDM model than its homogeneous counterparts.

  6. Reduced order modeling of fluid/structure interaction.

    SciTech Connect (OSTI)

    Barone, Matthew Franklin; Kalashnikova, Irina; Segalman, Daniel Joseph; Brake, Matthew Robert

    2009-11-01

    This report describes work performed from October 2007 through September 2009 under the Sandia Laboratory Directed Research and Development project titled 'Reduced Order Modeling of Fluid/Structure Interaction.' This project addresses fundamental aspects of techniques for construction of predictive Reduced Order Models (ROMs). A ROM is defined as a model, derived from a sequence of high-fidelity simulations, that preserves the essential physics and predictive capability of the original simulations but at a much lower computational cost. Techniques are developed for construction of provably stable linear Galerkin projection ROMs for compressible fluid flow, including a method for enforcing boundary conditions that preserves numerical stability. A convergence proof and error estimates are given for this class of ROM, and the method is demonstrated on a series of model problems. A reduced order method, based on the method of quadratic components, for solving the von Karman nonlinear plate equations is developed and tested. This method is applied to the problem of nonlinear limit cycle oscillations encountered when the plate interacts with an adjacent supersonic flow. A stability-preserving method for coupling the linear fluid ROM with the structural dynamics model for the elastic plate is constructed and tested. Methods for constructing efficient ROMs for nonlinear fluid equations are developed and tested on a one-dimensional convection-diffusion-reaction equation. These methods are combined with a symmetrization approach to construct a ROM technique for application to the compressible Navier-Stokes equations.

  7. Modeling of fracture of protective concrete structures under impact loads

    SciTech Connect (OSTI)

    Radchenko, P. A. Batuev, S. P.; Radchenko, A. V.; Plevkov, V. S.

    2015-10-27

    This paper presents results of numerical simulation of interaction between a Boeing 747-400 aircraft and the protective shell of a nuclear power plant. The shell is presented as a complex multilayered cellular structure consisting of layers of concrete and fiber concrete bonded with steel trusses. Numerical simulation was performed three-dimensionally using the original algorithm and software taking into account algorithms for building grids of complex geometric objects and parallel computations. Dynamics of the stress-strain state and fracture of the structure were studied. Destruction is described using a two-stage model that allows taking into account anisotropy of elastic and strength properties of concrete and fiber concrete. It is shown that wave processes initiate destruction of the cellular shell structure; cells start to destruct in an unloading wave originating after the compression wave arrival at free cell surfaces.

  8. Computational insights on crystal structures of the oxygen-evolving complex of photosystem II with either Ca²⁺ or Ca²⁺ substituted by Sr²⁺

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

    Vogt, Leslie; Ertem, Mehmed Z.; Pal, Rhitankar; Brudvig, Gary W.; Batista, Victor S.

    2015-01-15

    The oxygen-evolving complex of photosystem II can function with either Ca²⁺ or Sr²⁺ as the heterocation, but the reason for differing turnover rates remains unresolved despite reported X-ray crystal structures for both forms. Using quantum mechanics/molecular mechanics (QM/MM) calculations, we optimize structures with each cation in both the resting state (S₁) and in a series of reduced states (S₀, S₋₁, and S-₂). Through comparison with experimental data, we determine that X-ray crystal structures with either Ca²⁺ or Sr²⁺ are most consistent with the S-₂ state, Mn₄[III,III,III,II] with O4 and O5 protonated. As expected, the QM/MM models show that Ca²⁺/Sr²⁺ substitutionmore » results in elongation of the heterocation bonds and displaces terminal waters W3 and W4. The optimized structures also show that hydrogen-bonded W5 is displaced in all S states with Sr²⁺ as the heterocation, suggesting that this water may play a critical role during water oxidation.« less

  9. Computational insights on crystal structures of the oxygen-evolving complex of photosystem II with either Ca²⁺ or Ca²⁺ substituted by Sr²⁺

    SciTech Connect (OSTI)

    Vogt, Leslie; Ertem, Mehmed Z.; Pal, Rhitankar; Brudvig, Gary W.; Batista, Victor S.

    2015-01-15

    The oxygen-evolving complex of photosystem II can function with either Ca²⁺ or Sr²⁺ as the heterocation, but the reason for differing turnover rates remains unresolved despite reported X-ray crystal structures for both forms. Using quantum mechanics/molecular mechanics (QM/MM) calculations, we optimize structures with each cation in both the resting state (S₁) and in a series of reduced states (S₀, S₋₁, and S-₂). Through comparison with experimental data, we determine that X-ray crystal structures with either Ca²⁺ or Sr²⁺ are most consistent with the S-₂ state, Mn₄[III,III,III,II] with O4 and O5 protonated. As expected, the QM/MM models show that Ca²⁺/Sr²⁺ substitution results in elongation of the heterocation bonds and displaces terminal waters W3 and W4. The optimized structures also show that hydrogen-bonded W5 is displaced in all S states with Sr²⁺ as the heterocation, suggesting that this water may play a critical role during water oxidation.

  10. Scaling issues associated with thermal and structural modeling and testing

    SciTech Connect (OSTI)

    Thomas, R.K.; Moya, J.L.; Skocypec, R.D.

    1993-10-01

    Sandia National Laboratories (SNL) is actively engaged in research to characterize abnormal environments, and to improve our capability to accurately predict the response of engineered systems to thermal and structural events. Abnormal environments, such as impact and fire, are complex and highly nonlinear phenomena which are difficult to model by computer simulation. Validation of computer results with full scale, high fidelity test data is required. The number of possible abnormal environments and the range of initial conditions are very large. Because full-scale tests are very costly, only a minimal number have been conducted. Scale model tests are often performed to span the range of abnormal environments and initial conditions unobtainable by full-scale testing. This paper will discuss testing capabilities at SNL, issues associated with thermal and structural scaling, and issues associated with extrapolating scale model data to full-scale system response. Situated a few minutes from Albuquerque, New Mexico, are the unique test facilities of Sandia National Laboratories. The testing complex is comprised of over 40 facilities which occupy over 40 square miles. Many of the facilities have been designed and built by SNL to simulate complex problems encountered in engineering analysis and design. The facilities can provide response measurements, under closely controlled conditions, to both verify mathematical models of engineered systems and satisfy design specifications.

  11. Raman spectra of Cu{sub 2}B{sup II}C{sup IV}X{sub 4}{sup VI} magnetic quaternary semiconductor compounds with tetragonal stannite type structure

    SciTech Connect (OSTI)

    Rincón, C. Quintero, M.; Power, Ch.; Moreno, E.; Quintero, E.; Morocoima, M.; Henao, J. A.; Macías, M. A.

    2015-05-28

    A comparative study of the Raman spectra of Cu{sub 2}B{sup II}C{sup IV}S{sub 4}{sup VI} and Cu{sub 2}B{sup II}C{sup IV}Se{sub 4}{sup VI}(where B = Mn or Fe) magnetic quaternary semiconductor compounds with stannite-type structure (I4{sup ¯}2m) has been done. Most of the fourteen Raman lines expected for these materials were observed in the spectra. The two strongest lines observed have been assigned to the IR inactive A{sub 1}{sup 1} and A{sub 1}{sup 2} stannite modes that originated from the motion of the S or Se anion around the Cu and C{sup IV} cations remaining at rest. The shift in the frequency of these two lines of about 150 cm{sup −1} to lower energies observed in Cu{sub 2}B{sup II}C{sup IV}Se{sub 4}{sup VI} compounds as compared to those in Cu{sub 2}B{sup II}C{sup IV}S{sub 4}{sup VI} ones, can then be explained as due to the anion mass effect. Based on the fact that values of these frequencies depend mainly on anion mass and bond-stretching forces between nearest-neighbor atoms, the vibrational frequencies v{sup ¯}(A{sub 1}{sup 2}) and v{sup ¯}(A{sub 1}{sup 2}) of both modes for several Cu{sub 2}B{sup II}C{sup IV}X{sub 4}{sup VI} stannite compounds (where X = S, Se, or Te) very close to the experimental data reported for these materials were calculated from a simple model that relates these stretching forces to the anion-cation bond-distances.

  12. Sputtered II-VI Alloys and Structures forTandem PV: Final Subcontract Report, 9 December 2003 - 30 July 2007

    SciTech Connect (OSTI)

    Compaan, A. D.; Collins, R.; Karpov, V. G.; Giolando, D.

    2008-09-01

    This report elaborates on Phase 3 and provides summaries of the first two Phases. Phase 3 research work was divided into five task areas covering different aspects of the II-VI tandem cell.

  13. Ultrafast Structural Dynamics in Combustion Relevant Model Systems

    SciTech Connect (OSTI)

    Weber, Peter M.

    2014-03-31

    The research project explored the time resolved structural dynamics of important model reaction system using an array of novel methods that were developed specifically for this purpose. They include time resolved electron diffraction, time resolved relativistic electron diffraction, and time resolved Rydberg fingerprint spectroscopy. Toward the end of the funding period, we also developed time-resolved x-ray diffraction, which uses ultrafast x-ray pulses at LCLS. Those experiments are just now blossoming, as the funding period expired. In the following, the time resolved Rydberg Fingerprint Spectroscopy is discussed in some detail, as it has been a very productive method. The binding energy of an electron in a Rydberg state, that is, the energy difference between the Rydberg level and the ground state of the molecular ion, has been found to be a uniquely powerful tool to characterize the molecular structure. To rationalize the structure sensitivity we invoke a picture from electron diffraction: when it passes the molecular ion core, the Rydberg electron experiences a phase shift compared to an electron in a hydrogen atom. This phase shift requires an adjustment of the binding energy of the electron, which is measurable. As in electron diffraction, the phase shift depends on the molecular, geometrical structure, so that a measurement of the electron binding energy can be interpreted as a measurement of the molecules structure. Building on this insight, we have developed a structurally sensitive spectroscopy: the molecule is first elevated to the Rydberg state, and the binding energy is then measured using photoelectron spectroscopy. The molecules structure is read out as the binding energy spectrum. Since the photoionization can be done with ultrafast laser pulses, the technique is inherently capable of a time resolution in the femtosecond regime. For the purpose of identifying the structures of molecules during chemical reactions, and for the analysis of

  14. Nonlinear structure formation in the cubic Galileon gravity model

    SciTech Connect (OSTI)

    Barreira, Alexandre; Li, Baojiu; Hellwing, Wojciech A.; Baugh, Carlton M.; Pascoli, Silvia E-mail: baojiu.li@durham.ac.uk E-mail: c.m.baugh@durham.ac.uk

    2013-10-01

    We model the linear and nonlinear growth of large scale structure in the Cubic Galileon gravity model, by running a suite of N-body cosmological simulations using the ECOSMOG code. Our simulations include the Vainshtein screening effect, which reconciles the Cubic Galileon model with local tests of gravity. In the linear regime, the amplitude of the matter power spectrum increases by ? 20% with respect to the standard ?CDM model today. The modified expansion rate accounts for ? 15% of this enhancement, while the fifth force is responsible for only ? 5%. This is because the effective unscreened gravitational strength deviates from standard gravity only at late times, even though it can be twice as large today. In the nonlinear regime (k?>0.1h Mpc{sup ?1}), the fifth force leads to only a modest increase (?<8%) in the clustering power on all scales due to the very efficient operation of the Vainshtein mechanism. Such a strong effect is typically not seen in other models with the same screening mechanism. The screening also results in the fifth force increasing the number density of halos by less than 10%, on all mass scales. Our results show that the screening does not ruin the validity of linear theory on large scales which anticipates very strong constraints from galaxy clustering data. We also show that, whilst the model gives an excellent match to CMB data on small angular scales (l?>50), the predicted integrated Sachs-Wolfe effect is in tension with Planck/WMAP results.

  15. Synthesis, structure, and magnetic properties of a novel mixed-valence copper(I/II) phosphate, Cu{sub 2}PO{sub 4}

    SciTech Connect (OSTI)

    Etheredge, K.M.S.; Hwu, S.J.

    1995-09-27

    Via phase compatibility studies, a novel mixed-valence copper(I/II) phosphate, Cu{sub 2}PO{sub 4}, has been isolated from a direct reaction of Cu{sub 2}{sup I}O, Cu{sup II}O, and P{sub 2}O{sub 5} in fused silica. The single-crystal X-ray diffraction shows that the title compound crystallizes in a triclinic (P1) unit cell, with lattice dimensions a = 6.145(2) {angstrom}, b = 9.348(2) {angstrom}, c = 6.009(1) {angstrom}, {alpha} = 96.46(2){degrees}, {beta} = 100.16(2){degrees}, {gamma} = 73.97(2){degrees}, V = 325.8(1) {angstrom}{sup 3}; Z =4. The structure has been refined by the least-squares method to R = 0.019, R{sub w} = 0.030, and GOF = 1.43 for 128 variables. The four copper atoms in each asymmetric unit adopt three distorted coordination geometries that are consistent with the corresponding electronic states, e.g., square pyramidal Cu(1){sup II}O{sub 5}, octahedral Cu(2){sup II}O{sub 6}, and linear Cu(3,4){sup I}O{sub 2}. A low-dimensional framework exists consisting of arrays of nearly parallel CuO{sub 2} units which are separated by the nonmagnetic, closed-shell P{sup 5+} cation in PO{sub 4} tetrahedra. Closely spaced CuO{sub 2} chains and a relatively short Cu{sup I}-Cu{sup I} distance, e.g., 2.737 {angstrom} for Cu(3)-Cu(3), are attributed to the bond strength of the cross-linked PO{sub 4} tetrahedra. In the extended Cu(I/II)-O framework, short linkages of Cu{sup I}-O-Cu{sup II}-O-Cu{sup I} and Cu{sup II}-O-Cu{sup II}, composed of regular Cu-O bonds (1.86-1.99 {angstrom}), are interconnected through long Cu{sup II}-O bonds (2.36-2.74 {angstrom}). The magnetic measurements indicate that the Cu-O framework exhibits a spin 1/2 ground state and an antiferromagnetic ordering with a broad susceptibility maximum between 95 and 105 K. The results of stoichiometric synthesis, thermal analysis, and bond valence sum calculations of the title compound are also discussed.

  16. Copper(II) complexes with 4-(1H-1, 2, 4-trizol-1-ylmethyl) benzoic acid: Syntheses, crystal structures and antifungal activities

    SciTech Connect (OSTI)

    Xiong, Pingping; Li, Jie; Bu, Huaiyu; Wei, Qing; Zhang, Ruolin; Chen, Sanping

    2014-07-01

    Reaction of Cu(II) with an asymmetric semi-rigid organic ligand 4-(1H-1, 2, 4-trizol-1-ylmethyl) benzoic acid (HL), yielded five compounds, [Cu{sub 0.5}L]{sub n} (1), [Cu(HL){sub 2}Cl{sub 2}]{sub n} (2), [Cu(HL){sub 2}Cl{sub 2}(H{sub 2}O)] (3), [Cu(L){sub 2}(H{sub 2}O)]{sub n} (4) and [Cu(L)(phen)(HCO{sub 2})]{sub n} (5), which have been fully characterized by infrared spectroscopy, elemental analysis, and single-crystal X-ray diffraction. As for compounds 1, 2 and 5, Cu(II) is bridged through HL, Cl{sup -}, and formic acid, respectively, featuring 1D chain-structure. In compound 3, Cu(II) with hexahedral coordination sphere is assembled through hydrogen-bonding into 3D supramolecular framework. In compound 4, 1D chain units –Cu–O–Cu–O– are ligand-bridged into a 3D network. All compounds were tested on fungi (Fusarium graminearum, Altemaria solani, Macrophoma kawatsukai, Alternaria alternata and Colletotrichum gloeosporioides). Compound 1 exhibits a better antifungal effect compared to other compounds. An effect of structure on the antifungal activity has also been correlated. - Graphical abstract: Copper(II) compounds with 4-(1H-1, 2, 4-trizol-1-ylmethyl) benzoic acid, were prepared, structurally characterized and investigated for antifungal activity. - Highlights: • The title compounds formed by thermodynamics and thermokinetics. • The five compounds show higher inhibition percentage than reactants. • The structure effect on the antifungal activity.

  17. Numerical modeling of solar magnetostatic structures bounded by current sheets

    SciTech Connect (OSTI)

    Pizzo, V.J. )

    1990-12-01

    A numerical method for efficiently determining the magnetostatic equilibrium configuration of erupted solar flux concentrations, such as sunspots and flux tubes, is presented. The magnetic structures are taken to be approximately vertically oriented and axisymmetric in the surface layers and are assumed to be isolated from the surrounding photosphere by a vanishingly thin current sheet. Since the location of the current sheet is initially unknown, the final structure is generated iteratively as a free-surface problem, with the magnetic configuration for each iterate being obtained from the horizontal force balance equation, subject to the appropriate boundary conditions. Multigrid methods are used at each stage to solve the equilibrium equation, which is mapped algebraically into a body-fitted coordinate system via transfinite interpolation techniques. Several model flux tubes and sunspots are computed to illustrate the procedure, and the accuracy of the numerical method is assessed against exact analytic solutions. 32 refs.

  18. Phase structure in a chiral model of nuclear matter

    SciTech Connect (OSTI)

    Phat, Tran Huu; Anh, Nguyen Tuan; Tam, Dinh Thanh

    2011-08-15

    The phase structure of symmetric nuclear matter in the extended Nambu-Jona-Lasinio (ENJL) model is studied by means of the effective potential in the one-loop approximation. It is found that chiral symmetry gets restored at high nuclear density and a typical first-order phase transition of the liquid-gas transition occurs at zero temperature, T=0, which weakens as T grows and eventually ends up with a second-order critical point at T=20 MeV. This phase transition scenario is confirmed by investigating the evolution of the effective potential versus the effective nucleon mass and the equation of state.

  19. Why Basin And Range Systems Are Hard To Find Ii- Structural Model...

    Open Energy Info (EERE)

    geothermal reservoir definition and development. Authors David D. Blackwell, Richard P. Smith, Al Waibel, Maria C. Richards and Patrick Stepp Published GRC, 2009 DOI Not Provided...

  20. Why Basin and Range Systems are Hard to Find II- Structural Model...

    Open Energy Info (EERE)

    geothermal reservoir definition and development. Authors David D. Blackwell, Richard P. Smith, Al Waibel, Maria C. Richards and Patrick Stepp Conference GRC Annual Meeting; Reno,...

  1. IMPROVED V II log(gf) VALUES, HYPERFINE STRUCTURE CONSTANTS, AND ABUNDANCE DETERMINATIONS IN THE PHOTOSPHERES OF THE SUN AND METAL-POOR STAR HD 84937

    SciTech Connect (OSTI)

    Wood, M. P.; Lawler, J. E.; Den Hartog, E. A.; Sneden, C.; Cowan, J. J. E-mail: jelawler@wisc.edu E-mail: chris@verdi.as.utexas.edu

    2014-10-01

    New experimental absolute atomic transition probabilities are reported for 203 lines of V II. Branching fractions are measured from spectra recorded using a Fourier transform spectrometer and an echelle spectrometer. The branching fractions are normalized with radiative lifetime measurements to determine the new transition probabilities. Generally good agreement is found between this work and previously reported V II transition probabilities. Two spectrometers, independent radiometric calibration methods, and independent data analysis routines enable a reduction in systematic uncertainties, in particular those due to optical depth errors. In addition, new hyperfine structure constants are measured for selected levels by least squares fitting line profiles in the FTS spectra. The new V II data are applied to high resolution visible and UV spectra of the Sun and metal-poor star HD 84937 to determine new, more accurate V abundances. Lines covering a range of wavelength and excitation potential are used to search for non-LTE effects. Very good agreement is found between our new solar photospheric V abundance, log ε(V) = 3.95 from 15 V II lines, and the solar-system meteoritic value. In HD 84937, we derive [V/H] = –2.08 from 68 lines, leading to a value of [V/Fe] = 0.24.

  2. Galaxy evolution and large-scale structure in the far-infrared. II. The IRAS faint source survey

    SciTech Connect (OSTI)

    Lonsdale, C.J.; Hacking, P.B.; Conrow, T.P.; Rowan-Robinson, M. Queen Mary College, London )

    1990-07-01

    The new IRAS Faint Source Survey data base is used to confirm the conclusion of Hacking et al. (1987) that the 60 micron source counts fainter than about 0.5 Jy lie in excess of predictions based on nonevolving model populations. The existence of an anisotropy between the northern and southern Galactic caps discovered by Rowan-Robinson et al. (1986) and Needham and Rowan-Robinson (1988) is confirmed, and it is found to extend below their sensitivity limit to about 0.3 Jy in 60 micron flux density. The count anisotropy at f(60) greater than 0.3 can be interpreted reasonably as due to the Local Supercluster; however, no one structure accounting for the fainter anisotropy can be easily identified in either optical or far-IR two-dimensional sky distributions. The far-IR galaxy sky distributions are considerably smoother than distributions from the published optical galaxy catalogs. It is likely that structure of the large size discussed here have been discriminated against in earlier studies due to insufficient volume sampling. 105 refs.

  3. Refinement of Modeling Techniques for the Structural Evaluation of Hanford Single-Shell Nuclear Waste Storage Tanks - 12288

    SciTech Connect (OSTI)

    Karri, Naveen K.; Rinker, Michael W.; Johnson, Kenneth I.; Bapanapalli, Satish K.

    2012-07-01

    The single-shell tanks at the Hanford Site (in Washington State, USA) were constructed between 1943 and 1964 and are well beyond their estimated 25 year design life. This article discusses the structural analysis approach and modeling challenges encountered during the ongoing analysis of record for evaluating the structural integrity of the single-shell tanks. There are several geometrical and material nonlinearities and uncertainties to be dealt with while performing the modern finite element analysis of these tanks. The analysis takes into account the temperature history of the tanks and allowable mechanical operating loads for proper estimation of creep strains and thermal degradation of material properties. The loads prescribed in the analysis of record models also include anticipated loads that may occur during waste retrieval and closure. Due to uncertainty in a number of modeling details, sensitivity studies were conducted to address questions related to boundary conditions that realistically or conservatively represent the influence of surrounding tanks in a tank farm, the influence of backfill excavation slope, the extent of backfill and the total extent of undisturbed soil surrounding the backfill. Because of the limited availability of data on the thermal and operating history for many of the individual tanks, some of the data was assumed or interpolated. However, the models developed for the analysis of record represent the bounding scenarios and include the loading conditions that the tanks were subjected to or anticipated. The modeling refinement techniques followed in the analysis of record resulted in conservative estimates for force and moment demands at various sections in the concrete tanks. This article discusses the modeling aspects related to Type-II and Type-III single-shell tanks. The modeling techniques, methodology and evaluation criteria developed for evaluating the structural integrity of single-shell tanks at Hanford are in general

  4. The growth of structure in interacting dark energy models

    SciTech Connect (OSTI)

    Caldera-Cabral, Gabriela; Maartens, Roy; Schaefer, Bjoern Malte E-mail: roy.maartens@port.ac.uk

    2009-07-01

    If dark energy interacts with dark matter, there is a change in the background evolution of the universe, since the dark matter density no longer evolves as a{sup ?3}. In addition, the non-gravitational interaction affects the growth of structure. In principle, these changes allow us to detect and constrain an interaction in the dark sector. Here we investigate the growth factor and the weak lensing signal for a new class of interacting dark energy models. In these models, the interaction generalises the simple cases where one dark fluid decays into the other. In order to calculate the effect on structure formation, we perform a careful analysis of the perturbed interaction and its effect on peculiar velocities. Assuming a normalization to today's values of dark matter density and overdensity, the signal of the interaction is an enhancement (suppression) of both the growth factor and the lensing power, when the energy transfer in the background is from dark matter to dark energy (dark energy to dark matter)

  5. Light Water Reactor Sustainability Program Advanced Seismic Soil Structure Modeling

    SciTech Connect (OSTI)

    Bolisetti, Chandrakanth; Coleman, Justin Leigh

    2015-06-01

    Risk calculations should focus on providing best estimate results, and associated insights, for evaluation and decision-making. Specifically, seismic probabilistic risk assessments (SPRAs) are intended to provide best estimates of the various combinations of structural and equipment failures that can lead to a seismic induced core damage event. However, in some instances the current SPRA approach has large uncertainties, and potentially masks other important events (for instance, it was not the seismic motions that caused the Fukushima core melt events, but the tsunami ingress into the facility). SPRA’s are performed by convolving the seismic hazard (this is the estimate of all likely damaging earthquakes at the site of interest) with the seismic fragility (the conditional probability of failure of a structure, system, or component given the occurrence of earthquake ground motion). In this calculation, there are three main pieces to seismic risk quantification, 1) seismic hazard and nuclear power plants (NPPs) response to the hazard, 2) fragility or capacity of structures, systems and components (SSC), and 3) systems analysis. Two areas where NLSSI effects may be important in SPRA calculations are, 1) when calculating in-structure response at the area of interest, and 2) calculation of seismic fragilities (current fragility calculations assume a lognormal distribution for probability of failure of components). Some important effects when using NLSSI in the SPRA calculation process include, 1) gapping and sliding, 2) inclined seismic waves coupled with gapping and sliding of foundations atop soil, 3) inclined seismic waves coupled with gapping and sliding of deeply embedded structures, 4) soil dilatancy, 5) soil liquefaction, 6) surface waves, 7) buoyancy, 8) concrete cracking and 9) seismic isolation The focus of the research task presented here-in is on implementation of NLSSI into the SPRA calculation process when calculating in-structure response at the area

  6. NMR studies of chiral P,S-chelate platinum, rhodium, and iridium complexes and the X-ray structure of a palladium(II) allyl derivative

    SciTech Connect (OSTI)

    Albinati, A. [Univ. of Milan (Italy)] [Univ. of Milan (Italy); Eckert, J. [Los Alamos National Lab., NM (United States)] [Los Alamos National Lab., NM (United States); Pregosin, P.; Ruegger, H.; Salzmann, R.; Stoessel, C. [ETH-Zentrum, Zuerich (Switzerland)] [ETH-Zentrum, Zuerich (Switzerland)

    1997-02-18

    Several Rh(I), Ir(III), and Pt(II) complexes of the chiral P,S-bidentate ligand 2 have been prepared and characterized. Detailed two-dimensional NMR studies show that (i) the boat-type chelate ring and the stereogenic sulfur center can invert rapidly at ambient temperature and (ii) the sulfur donor may dissociate, essentially destroying the chiral pocket. The solid-state structure of [Pt({eta}{sup 3}-C{sub 3}H{sub 5})(2)]PF{sub 6} (3) has been determined and the sulfur substituent shown to have an axial orientation. The six-membered chelate ring takes up a boat-like conformation. As shown by an X-ray diffraction study for 3, and via incoherent inelastic neutron scattering (IINS) measurements for the Pd analog, 4, the OH group is remote from the metal atom. 42 refs., 11 figs., 6 tabs.

  7. Modeling of fluidized-bed combustion of coal: Phase II, final reports. Volume 1. Model evolution and development

    SciTech Connect (OSTI)

    Louis, J.F.; Tung, S.E.

    1980-10-01

    The Energy Laboratory of the Massachusetts Institute of Technology (M.I.T.), under Department of Energy (DOE) sponsorship, has been engaged in the development of a comprehensive mechanistic model of Fluidized Bed Combustors (FBC). The primary aims of this modeling effort are the generation and to the extent possible, validation of an analytical framework for the design and scale-up of fluidized bed combustors. In parallel with this modeling effort, M.I.T. also embarked upon the development of an FBC-Data Base Management System (FBC-DBMS) aimed at facilitating the coordination, interpretation and utilization of the experimental data that are or will become available from diverse sources, as well as in the identification of areas of large uncertainty or having a paucity of experimental results. The synergistic operation of the FBC-Model and FBC-Data Base promises to offer a powerful tool for the design and optimization of FBC's and represents the ultimate goal of the M.I.T. effort. The modeling effort was initially focused upon evaluation and application of state-of-the-art models. The initial system model was divided into five basic components: fluid dynamics, combustion, sulfur capture, heat transfer and emissions. Due to the technical complexity of modeling FBC operation and the initial primitive nature of models for these components, it was deemed necessary to be able to incorporate evolutionary improvements in understanding and correlating FBC phenomena: the M.I.T. system model is, therefore, modular in nature, i.e., each sub-model can be replaced by an updated or equivalent sub-model without necessitating reprogramming of the entire system model.

  8. Model documentation natural gas transmission and distribution model (NGTDM) of the national energy modeling system. Volume II: Model developer`s report

    SciTech Connect (OSTI)

    Not Available

    1995-01-03

    To partially fulfill the requirements for {open_quotes}Model Acceptance{close_quotes} as stipulated in EIA Standard 91-01-01 (effective February 3, 1991), the Office of Integrated Analysis and Forecasting has conducted tests of the Natural Gas Transmission and Distribution Model (NGTDM) for the specific purpose of validating the forecasting model. This volume of the model documentation presents the results of {open_quotes}one-at-a-time{close_quotes} sensitivity tests conducted in support of this validation effort. The test results are presented in the following forms: (1) Tables of important model outputs for the years 2000 and 2010 are presented with respect to change in each input from the reference case; (2) Tables of percent changes from base case results for the years 2000 and 2010 are presented for important model outputs; (3) Tables of conditional sensitivities (percent change in output/percent change in input) for the years 2000 and 2010 are presented for important model outputs; (4) Finally, graphs presenting the percent change from base case results for each year of the forecast period are presented for selected key outputs. To conduct the sensitivity tests, two main assumptions are made in order to test the performance characteristics of the model itself and facilitate the understanding of the effects of the changes in the key input variables to the model on the selected key output variables: (1) responses to the amount demanded do not occur since there are no feedbacks of inputs from other NEMS models in the stand-alone NGTDM run. (2) All the export and import quantities from and to Canada and Mexico, and liquefied natural gas (LNG) imports and exports are held fixed (i.e., there are no changes in imports and exports between the reference case and the sensitivity cases) throughout the forecast period.

  9. Black liquor combustion validated recovery boiler modeling: Final year report. Volume 2 (Appendices I, section 5 and II, section 1)

    SciTech Connect (OSTI)

    Grace, T.M.; Frederick, W.J.; Salcudean, M.; Wessel, R.A.

    1998-08-01

    This project was initiated in October 1990, with the objective of developing and validating a new computer model of a recovery boiler furnace using a computational fluid dynamics (CFD) code specifically tailored to the requirements for solving recovery boiler flows, and using improved submodels for black liquor combustion based on continued laboratory fundamental studies. The key tasks to be accomplished were as follows: (1) Complete the development of enhanced furnace models that have the capability to accurately predict carryover, emissions behavior, dust concentrations, gas temperatures, and wall heat fluxes. (2) Validate the enhanced furnace models, so that users can have confidence in the predicted results. (3) Obtain fundamental information on aerosol formation, deposition, and hardening so as to develop the knowledge base needed to relate furnace model outputs to plugging and fouling in the convective sections of the boiler. (4) Facilitate the transfer of codes, black liquid submodels, and fundamental knowledge to the US kraft pulp industry. Volume 2 contains the last section of Appendix I, Radiative heat transfer in kraft recovery boilers, and the first section of Appendix II, The effect of temperature and residence time on the distribution of carbon, sulfur, and nitrogen between gaseous and condensed phase products from low temperature pyrolysis of kraft black liquor.

  10. Thermodynamical and structural insights of orange II adsorption by Mg{sub R}AlNO{sub 3} layered double hydroxides

    SciTech Connect (OSTI)

    Mustapha Bouhent, Mohamed; Derriche, Zoubir; Denoyel, Renaud; Prevot, Vanessa; Forano, Claude

    2011-05-15

    [Mg{sub 1-x} Al{sub x}(OH){sub 2}][(NO{sub 3}){sub x}, nH{sub 2}O] Layered Double Hydroxide (LDH) sorbents with variable Mg/Al molar (R=(1-x)/x) ratios were investigated for adsorption of azo dye, orange II (OII) at various pH and temperature conditions. Mg{sub 2}AlNO{sub 3} displays the highest adsorption capacity with 3.611 mmol of OII per gram of Mg{sub 2}AlNO{sub 3} at 40 {sup o}C. Adsorption isotherms have been fitted using the Langmuir model and free energy of adsorption ({Delta}G{sup o}), enthalpy ({Delta}H{sup o}) and entropy ({Delta}S{sup o}) were calculated. The experimental values for {Delta}G{sup o} in temperature range between 10 and 40 {sup o}C were found to be negative indicating that a spontaneous process occurred. Positive calculated enthalpy values, characteristic of an endothermic process were found. Characterization of solids (PXRD, FTIR, UV-vis, TGA/DTA, adsorption isotherm BET analysis, SEM and Zetametry) before and after adsorption showed that adsorption proceeds in two steps. First, adsorption occurs at the LDH surface, followed by intercalation via anion exchange. -- Graphical Abstract: Structural and thermodynamical insight of adsorption/Intercalation of OII in Mg{sub R}Al LDH Display Omitted Highlights: {yields} The nitrate containing hydrotalcite-like compounds (Mg{sub R}AlNO{sub 3} LDH) were prepared by the coprecipitation method. {yields} Adsorption of anionic orange dye(OII) is studied on LDHs at different temperatures. {yields} The adsorption process is well described by the Langmuir isotherm model. {yields} Mg{sub 2}AlNO{sub 3} displays the highest adsorption capacity with 3.611 mmol of OII per gram of Mg{sub 2}AlNO{sub 3} at 40 {sup o}C. {yields} Adsorption process does not occur on the surface of the LDH only but an intercalation process is also occurring concomitantly according to the thermodynamical values.

  11. Evaluating Impacts of CO2 Intrusion into an Unconsolidated Aquifer: II. Modeling Results

    SciTech Connect (OSTI)

    Zheng, Liange; Qafoku, Nikolla; Lawter, Amanda R.; Wang, Guohui; Shao, Hongbo; Brown, Christopher F.

    2015-08-04

    Large scale deployment of CO2 geological sequestration requires the assessment of the risks. One of the potential risks is the impact of CO2 leakage on shallow groundwater overlying the sequestration site.The understanding of the key chemical processes and parameters are critical for building numerical models for risk assessment. Model interpretation of laboratory and field tests is an effective way to enhance such understanding. Column experiments in which CO2 charged synthetic groundwater flowed through a column packed with material from High Plains aquifer was conducted and concentration of several constituents in the effluent water was analyzed. In this paper, reactive transport model was developed to interpret the observed concentration changes, attempting to shed light on the chemical reactions and key parameters that control the concentration changes of these constituents. The reactive transport model catches the concentration changes of pH, Ca, Mg, Ba, Sr, Cs, As and Pb fairly well. Calcite dissolution and Ca-driven cation exchange reactions are the major drivers for the concentration changes of Ca, Ba, Sr, and Cs. The pH-driven adsorption/desorption reactions lead to a concentration increase of As and Pb. The volume fraction and reactive surface area of calcite, CEC and sorption capacity are key parameters in determining the magnitude of concentration increase. Model results also show that the dissolution of calcite with Ba impurity could be an alternative explanation of the increase in Ba concentration.

  12. Two new Co(II)-MOFs based on polymeric chain building units: Crystal structures, and magnetic properties

    SciTech Connect (OSTI)

    Han, Min-Le; Wu, Ya-Pan; Zhao, Jun; Li, Dong-Sheng; Wang, Yao-Yu

    2015-10-15

    Two new Co(II) metal-organic frameworks, namely [Co{sub 2}(bpm)(H{sub 2}O){sub 3}(L)]{sub n} (1) and ([Co(bpe)(H{sub 2}O)(H{sub 2}L)]·(bpe){sub 0.5}·(H{sub 2}O)){sub n} (2), (H{sub 4}L=1,1′:2′,1″-terphenyl-3,3″,4′,5′-tetracarboxylic acid, bpm=bis(4-pyridyl)amine, bpe=1,2-bis(4-pyridyl)ethene), have been obtained under hydrothermal conditions. Both complexes 1 and 2 have been characterized by elemental analysis, IR spectra, single-crystal X-ray diffraction, powder X-ray diffraction (PXRD), and thermogravimetric analysis (TGA). Complexes 1 and 2 consist of 1D Co(II) chains bridging by carboxylate groups in syn-anti fashion. 1 shows a novel 3D tri-nodal (4,6,10)-connected net with a (3.4{sup 3}.5{sup 2}){sub 2}(3{sup 2}.4{sup 14}.5{sup 12}.6{sup 12}.7{sup 4}.8)(3{sup 2}.4{sup 2}.5{sup 5}.6{sup 4}.7{sup 2}) topology. While 2 exhibits a 2D sql layer. Magnetic susceptibility measurements indicate that both 1 and 2 show weak antiferromagnetic interactions between the adjacent Co(II) ions in 300–8 K for 1 and 300–16 K for 2, respectively, and then 2 also displays ferromagnetic coupling at lower temperatures. - Graphical abstract: Two Co(II) coordination polymers with similar metal chain bridging by carboxylates in syn-anti fashion have been synthesized. Both 1 and 2 show weak antiferromagnetic interactions in high temperature, and then 2 also displays ferromagnetic coupling at lower temperatures. - Highlights: • Two Co(II) coordination polymers with similar metal chain bridging by carboxylates. • A novel 3D (4,6,10)-connected net and a 2D sql layers. • A antiferromagnetic coupling at high temperature for 1 and 2. • A ferromagnetic coupling at lower temperature for 2.

  13. Refinement of Modeling Techniques for the Structural Evaluation of Hanford Single-Shell Nuclear Waste Storage Tanks

    SciTech Connect (OSTI)

    Karri, Naveen K.; Rinker, Michael W.; Johnson, Kenneth I.; Bapanapalli, Satish K.

    2012-11-10

    ABSTRACT Several tanks at the Hanford Site (in Washington State, USA) belong to the first generation of underground nuclear waste storage tanks known as single shell tanks (SSTs). These tanks were constructed between 1943 and 1964 and are well beyond their design life. This article discusses the structural analysis approach and modeling challenges encountered during the ongoing analysis of record (AOR) for evaluating the structural integrity of the SSTs. There are several geometrical and material nonlinearities and uncertainties to be dealt with while performing the modern finite element analysis of these tanks. The analysis takes into account the temperature history of the tanks and allowable mechanical operating loads of these tanks for proper estimation of creep strains and thermal degradation of material properties. The loads prescribed in the AOR models also include anticipated loads that these tanks may see during waste retrieval and closure. Due to uncertainty in a number of inputs to the models, sensitivity studies were conducted to address questions related to the boundary conditions to realistically or conservatively represent the influence of surrounding tanks in a tank farm, the influence of backfill excavation slope, the extent of backfill and the total extent of undisturbed soil surrounding the backfill. Because of the limited availability of data on the thermal and operating history for many of the individual tanks, some of the data was assumed or interpolated. However, the models developed for the analysis of record represent the bounding scenarios and include the loading conditions that the tanks were subjected to or anticipated. The modeling refinement techniques followed in the AOR resulted in conservative estimates for force and moment demands at various sections in the concrete tanks. This article discusses the modeling aspects related to Type-II and Type-III SSTs. The modeling techniques, methodology and evaluation criteria developed for

  14. Five new Zn(II) and Cd(II) coordination polymers constructed by 3,5-bis-oxyacetate-benzoic acid: Syntheses, crystal structures, network topologies and luminescent properties

    SciTech Connect (OSTI)

    Jiang Xianrong; Yuan Hongyan; Feng Yunlong

    2012-07-15

    Five Zn(II) and Cd(II) coordination polymers, [Zn{sub 2}(BOABA)(bpp)(OH)]{center_dot}0.5H{sub 2}O (1), [Cd{sub 3}(BOABA){sub 2}(bpp){sub 2}(H{sub 2}O){sub 6}]{center_dot}2H{sub 2}O (2), [Cd{sub 3}(BOABA){sub 2}(2,2 Prime -bipy){sub 3}(H{sub 2}O){sub 4}]{center_dot}5.5H{sub 2}O (3), [CdNa(BOABA)(H{sub 2}O)]{sub 2}{center_dot}H{sub 2}O (4) and [Cd{sub 2}(BOABA)(bimb)Cl(H{sub 2}O){sub 2}]{center_dot}H{sub 2}O (5) (H{sub 3}BOABA=3,5-bis-oxyacetate-benzoic acid, bpp=1,3-bi(4-pyridyl)propane, 2,2 Prime -bipy=2,2 Prime -bipyridine, bimb=1,4-bis(imidazol-1 Prime -yl)butane), have been solvothermally synthesized and characterized by single-crystal X-ray diffraction, elemental analyses, IR spectra and TG analyses. 1 is an uninodal 4-connected 2D square grid network based on binuclear zinc clusters. 2 is 2D wavelike layer structure and further linked by hydrogen bonds into the final 3D (5,6,6)-connected topology network. 3 is 3-connected 2D topology network and the 2,2 Prime -bipy ligands decorate in two different types. 4 is a (4,8)-connected 2D topology network with heterocaryotic {l_brace}Cd{sub 2}Na{sub 2}{r_brace} clusters and BOABA{sup 3-} ligands. 5 can be rationalized as a (3,10)-connected 3D topology network with tetranuclear {l_brace}Cd{sub 4}Cl{sub 2}{r_brace} clusters and BOABA{sup 3-} ligands. Meanwhile, photoluminescence studies revealed that these five coordination polymers display strong fluorescent emission bands in the solid state at room temperature. - Graphical abstract: Five new d{sup 10} metal(II) coordination polymers based on H{sub 3}BOABA ligand were obtained and characterized. They display different topological structures and luminescent properties. Highlights: Black-Right-Pointing-Pointer Five d{sup 10} metal(II) polymers based on 3,5-bis-oxyacetate-benzoic acid were obtained. Black-Right-Pointing-Pointer The polymers were structurally characterized by single-crystal X-ray diffraction. Black-Right-Pointing-Pointer Polymers 1-5 display different

  15. Hollow cathode theory and experiment. II. A two-dimensional theoretical model of the emitter region

    SciTech Connect (OSTI)

    Mikellides, Ioannis G.; Katz, Ira; Goebel, Dan M.; Polk, James E.

    2005-12-01

    Despite their long history and wide range of applicability that includes electric propulsion, detailed understanding of the driving physics inside orificed hollow cathodes remains elusive. The theoretical complexity associated with the multicomponent fluid inside the cathode, and the difficulty of accessing empirically this region, have limited our ability to design cathodes that perform better and last longer. A two-dimensional axisymmetric theoretical model of the multispecies fluid inside an orificed hollow cathode is presented. The level of detail attained by the model is allowed by its extended system of governing equations not solved for in the past within the hollow cathode. Such detail is motivated in part by the need to quantify the effect(s) of the plasma on the emitter life, and by the need to build the foundation for future modeling that will assess erosion of the keeper plate. Results from numerical simulations of a 1.2-cm-diam cathode operating at a discharge current of 25 A and a gas flow rate of 5 SCCM show that approximately 10 A of electron current, and 3.45 A of ion current return back to the emitter surface. The total emitted electron current is 33.8 A and the peak emitter temperature is found to be 1440 K. Comparisons with the measurements suggest that anomalous heating of the plasma is possible near the orifice region. The model predicts heavy species temperatures as high as 2034 K and peak voltage drops near the emitting surface not exceeding 8 V.

  16. ENTHALPY-BASED THERMAL EVOLUTION OF LOOPS. II. IMPROVEMENTS TO THE MODEL

    SciTech Connect (OSTI)

    Cargill, P. J.; Bradshaw, S. J.; Klimchuk, J. A.

    2012-06-20

    This paper develops the zero-dimensional (0D) hydrodynamic coronal loop model 'Enthalpy-based Thermal Evolution of Loops' (EBTEL) proposed by Klimchuk et al., which studies the plasma response to evolving coronal heating, especially impulsive heating events. The basis of EBTEL is the modeling of mass exchange between the corona and transition region (TR) and chromosphere in response to heating variations, with the key parameter being the ratio of the TR to coronal radiation. We develop new models for this parameter that now include gravitational stratification and a physically motivated approach to radiative cooling. A number of examples are presented, including nanoflares in short and long loops, and a small flare. The new features in EBTEL are important for accurate tracking of, in particular, the density. The 0D results are compared to a 1D hydro code (Hydrad) with generally good agreement. EBTEL is suitable for general use as a tool for (1) quick-look results of loop evolution in response to a given heating function, (2) extensive parameter surveys, and (3) situations where the modeling of hundreds or thousands of elemental loops is needed. A single run takes a few seconds on a contemporary laptop.

  17. Aerosol cluster impact and break-up : II. Atomic and Cluster Scale Models.

    SciTech Connect (OSTI)

    Lechman, Jeremy B.; Takato, Yoichi

    2010-09-01

    Understanding the interaction of aerosol particle clusters/flocs with surfaces is an area of interest for a number of processes in chemical, pharmaceutical, and powder manufacturing as well as in steam-tube rupture in nuclear power plants. Developing predictive capabilities for these applications involves coupled phenomena on multiple length and timescales from the process macroscopic scale ({approx}1m) to the multi-cluster interaction scale (1mm-0.1m) to the single cluster scale ({approx}1000 - 10000 particles) to the particle scale (10nm-10{micro}m) interactions, and on down to the sub-particle, atomic scale interactions. The focus of this report is on the single cluster scale; although work directed toward developing better models of particle-particle interactions by considering sub-particle scale interactions and phenomena is also described. In particular, results of mesoscale (i.e., particle to single cluster scale) discrete element method (DEM) simulations for aerosol cluster impact with rigid walls are presented. The particle-particle interaction model is based on JKR adhesion theory and is implemented as an enhancement to the granular package in the LAMMPS code. The theory behind the model is outlined and preliminary results are shown. Additionally, as mentioned, results from atomistic classical molecular dynamics simulations are also described as a means of developing higher fidelity models of particle-particle interactions. Ultimately, the results from these and other studies at various scales must be collated to provide systems level models with accurate 'sub-grid' information for design, analysis and control of the underlying systems processes.

  18. Rate of reduction of ore-carbon composites: Part II. Modeling of reduction in extended composites

    SciTech Connect (OSTI)

    Fortini, O.M.; Fruehan, R.J.

    2005-12-01

    A new process for ironmaking was proposed using a rotary hearth furnace and an iron bath smelter to produce iron employing wood charcoal as an energy source and reductant. This paper examines reactions in composite pellet samples with sizes close to sizes used in industrial practice (10 to 16 min in diameter). A model was constructed using the combined kinetic mechanism developed in Part I of this series of articles along with equations for the computation of pellet temperature and shrinkage during the reaction. The analysis of reaction rates measured for pellets with wood charcoal showed that heat transfer plays a significant role in their overall rate of reaction at elevated temperatures. The slower rates measured in pellets containing coal char show that the intrinsic kinetics of carbon oxidation is more significant than heat transfer. Model calculations suggest that the rates are highly sensitive to the thermal conductivity of pellets containing wood charcoal and are less sensitive to the external conditions of heat transfer. It was seen that the changes in pellet surface area and diameter due to shrinkage introduce little change on reaction rates. The model developed provides an adequate description of pellets of wood charcoal up to circa 90% of reduction. Experimentally determined rates of reduction of iron oxide by wood charcoal were approximately 5 to 10 times faster than rates measured in pellets with coal char.

  19. Projection models for health-effects assessment in populations exposed to radioactive and nonradioactive pollutants. Volume II. SPAHR introductory guide

    SciTech Connect (OSTI)

    Collins, J.J.; Lundy, R.T.

    1982-09-01

    The Simulation Package for the Analysis of Health Risk (SPAHR) is a computer software package based upon a demographic model for health risk projections. The model extends several health risk projection models by making realistic assumptions about the population at risk, and thus represents a distinct improvement over previous models. Complete documentation for use of SPAHR is contained in this five-volume publication. The demographic model in SPAHR estimates population response to environmental toxic exposures. Latency of responses, changing dose level over time, competing risks from other causes of death, and population structure can be incorporated into SPAHR to project health risks. Risks are measured by morbid years, number of deaths, and loss of life expectancy. Comparisons of estimates of excess deaths demonstrate that previous health risk projection models may have underestimated excess deaths by a factor of from 2 to 10, depending on the pollutant and the exposure scenario. The software supporting the use of the demographic model is designed to be user oriented. Complex risk projects are made by responding to a series of prompts generated by the package. The flexibility and ease of use of SPAHR make it an important contribution to existing models and software packages. This volume gives the user of the SPAHR program the information required to operate the program when it is up and running on the computer. It assumes that the user is familiar with the concepts and terms relating to demography and health risk assessment. It contains a brief description of all commands and options available in SPAHR, as well as a user-oriented description of the structure and operation of the control system and language processor.

  20. Search for the Trilepton Signal of the Minimal Supergravity Model in D0 Run II

    SciTech Connect (OSTI)

    Binder, Meta; /Munich U.

    2005-06-01

    A search for associated chargino neutralino pair production is performed in the trilepton decay channel q{bar q} {yields} {tilde {chi}}{sub 1}{sup {+-}} {tilde {chi}}{sub 2}{sup 0} {yields} {ell}{sup {+-}} {nu} {tilde {chi}}{sub 1}{sup 0} {mu}{sup {+-}} {mu}{sup {-+}} {tilde {chi}}{sub 1}{sup 0}, using data collected with the D0 detector at a center-of-mass energy of 1.96 TeV at the Fermilab Tevatron Collider. The data sample corresponds to an integrated luminosity of {approx}300 pb{sup -1}. A dedicated event selection is applied to all samples including the data sample and the Monte Carlo simulated samples for the Standard Model background and the Supersymmetry signal. Events with two muons plus an additional isolated track, replacing the requirement of a third charged lepton in the event, are analyzed. Additionally, selected events must have a large amount of missing transverse energy due to the neutrino and the two {tilde {chi}}{sub 1}{sup 0}. After all selection cuts are applied, 2 data events are found, with an expected number of background events of 1.75 {+-} 0.34 (stat.) {+-} 0.46 (syst.). No evidence for Supersymmetry is found and limits on the production cross section times leptonic branching fraction are set. When the presented analysis is considered in combination with three other decay channels, no evidence for Supersymmetry is found. Limits on the production cross section times leptonic branching fraction are set. A lower chargino mass limit of 117 GeV at 95% CL is then derived for the mSUGRA model in a region of parameter space with enhanced leptonic branching fractions.

  1. ANALYTICAL MODELS OF EXOPLANETARY ATMOSPHERES. II. RADIATIVE TRANSFER VIA THE TWO-STREAM APPROXIMATION

    SciTech Connect (OSTI)

    Heng, Kevin; Mendonça, João M.; Lee, Jae-Min E-mail: joao.mendonca@csh.unibe.ch

    2014-11-01

    We present a comprehensive analytical study of radiative transfer using the method of moments and include the effects of non-isotropic scattering in the coherent limit. Within this unified formalism, we derive the governing equations and solutions describing two-stream radiative transfer (which approximates the passage of radiation as a pair of outgoing and incoming fluxes), flux-limited diffusion (which describes radiative transfer in the deep interior), and solutions for the temperature-pressure profiles. Generally, the problem is mathematically underdetermined unless a set of closures (Eddington coefficients) is specified. We demonstrate that the hemispheric (or hemi-isotropic) closure naturally derives from the radiative transfer equation if energy conservation is obeyed, while the Eddington closure produces spurious enhancements of both reflected light and thermal emission. We concoct recipes for implementing two-stream radiative transfer in stand-alone numerical calculations and general circulation models. We use our two-stream solutions to construct toy models of the runaway greenhouse effect. We present a new solution for temperature-pressure profiles with a non-constant optical opacity and elucidate the effects of non-isotropic scattering in the optical and infrared. We derive generalized expressions for the spherical and Bond albedos and the photon deposition depth. We demonstrate that the value of the optical depth corresponding to the photosphere is not always 2/3 (Milne's solution) and depends on a combination of stellar irradiation, internal heat, and the properties of scattering in both the optical and infrared. Finally, we derive generalized expressions for the total, net, outgoing, and incoming fluxes in the convective regime.

  2. Effect of three bis-pyridyl-bis-amide ligands with various spacers on the structural diversity of new multifunctional cobalt(II) coordination polymers

    SciTech Connect (OSTI)

    Lin, Hong-Yan; Lu, Huizhe; Le, Mao; Luan, Jian; Wang, Xiu-Li; Liu, Guocheng; Zhang, Juwen

    2015-03-15

    Three new cobalt(II) coordination polymers [Co{sub 2}(1,4-NDC){sub 2}(3-bpye)(H{sub 2}O)] (1), [Co(1,4-NDC)(3-bpfp)(H{sub 2}O)] (2) and [Co(1,4-NDC)(3-bpcb)] (3) [3-bpye=N,N′-bis(3-pyridinecarboxamide)-1,2-ethane, 3-bpfp=bis(3-pyridylformyl)piperazine, 3-bpcb=N,N′-bis(3-pyridinecarboxamide)-1,4-benzene, and 1,4-H{sub 2}NDC=1,4-naphthalenedicarboxylic acid] have been hydrothermally synthesized. The structures of complexes 1–3 have been determined by X-ray single crystal diffraction analyses and further characterized by infrared spectroscopy (IR), powder X-ray diffraction (PXRD) and thermogravimetric analyses (TGA). Complex 1 is a 3D coordination structure with 8-connected (4{sup 20}.6{sup 8}) topology constructed from 3D [Co{sub 2}(1,4-NDC){sub 2}(H{sub 2}O)]{sub n} framework and bidentate 3-bpye ligands. Complex 2 shows 1D “cage+cage”-like chain formed by 1D [Co{sub 2}(1,4-NDC){sub 2}]{sub n} ribbon chains and [Co{sub 2}(3-bpfp){sub 2}] loops, which are further linked by hydrogen bonding interactions to form a 3D supramolecular network. Complex 3 displays a 3D coordination network with a 6-connected (4{sup 12}.6{sup 3}) topology based on 2D [Co{sub 2}(1,4-NDC){sub 2}]{sub n} layers and bidentate 3-bpcb bridging ligands. The influences of different bis-pyridyl-bis-amide ligands with various spacers on the structures of title complexes are studied. Moreover, the fluorescent properties, electrochemical behaviors and magnetic properties of complexes 1–3 have been investigated. - Graphical abstract: Three multifunctional cobalt(II) complexes constructed from three bis-pyridyl-bis-amide and 1,4-naphthalenedicarboxylic acid have been hydrothermally synthesized and characterized. The fluorescent, electrochemical and magnetic properties of 1–3 have been investigated. - Highlights: • Three multifunctional cobalt(II) complexes based on various bis-pyridyl-bis-amide ligands. • Complex 1 is a 3D coordination structure with 8-connected (4{sup 20}.6{sup 8

  3. Inter-cage dynamics in structure I, II, and H fluoromethane hydrates as studied by NMR and molecular dynamics simulations

    SciTech Connect (OSTI)

    Trueba, Alondra Torres; Kroon, Maaike C.; Peters, Cor J.; Moudrakovski, Igor L.; Ratcliffe, Christopher I.; Ripmeester, John A.; Alavi, Saman

    2014-06-07

    Prospective industrial applications of clathrate hydrates as materials for gas separation require further knowledge of cavity distortion, cavity selectivity, and defects induction by guest-host interactions. The results presented in this contribution show that under certain temperature conditions the guest combination of CH{sub 3}F and a large polar molecule induces defects on the clathrate hydrate framework that allow intercage guest dynamics. {sup 13}C NMR chemical shifts of a CH{sub 3}F/CH{sub 4}/TBME sH hydrate and a temperature analysis of the {sup 2}H NMR powder lineshapes of a CD{sub 3}F/THF sII and CD{sub 3}F/TBME sH hydrate, displayed evidence that the populations of CH{sub 4} and CH{sub 3}F in the D and D{sup ?} cages were in a state of rapid exchange. A hydrogen bonding analysis using molecular dynamics simulations on the TBME/CH{sub 3}F and TBME/CH{sub 4} sH hydrates showed that the presence of CH{sub 3}F enhances the hydrogen bonding probability of the TBME molecule with the water molecules of the cavity. Similar results were obtained for THF/CH{sub 3}F and THF/CH{sub 4} sII hydrates. The enhanced hydrogen bond formation leads to the formation of defects in the water hydrogen bonding lattice and this can enhance the migration of CH{sub 3}F molecules between adjacent small cages.

  4. Lattice model of linear telechelic polymer melts. II. Influence of chain stiffness on basic thermodynamic properties

    SciTech Connect (OSTI)

    Xu, Wen-Sheng; Freed, Karl F.

    2015-07-14

    The lattice cluster theory (LCT) for semiflexible linear telechelic melts, developed in Paper I, is applied to examine the influence of chain stiffness on the average degree of self-assembly and the basic thermodynamic properties of linear telechelic polymer melts. Our calculations imply that chain stiffness promotes self-assembly of linear telechelic polymer melts that assemble on cooling when either polymer volume fraction ϕ or temperature T is high, but opposes self-assembly when both ϕ and T are sufficiently low. This allows us to identify a boundary line in the ϕ-T plane that separates two regions of qualitatively different influence of chain stiffness on self-assembly. The enthalpy and entropy of self-assembly are usually treated as adjustable parameters in classical Flory-Huggins type theories for the equilibrium self-assembly of polymers, but they are demonstrated here to strongly depend on chain stiffness. Moreover, illustrative calculations for the dependence of the entropy density of linear telechelic polymer melts on chain stiffness demonstrate the importance of including semiflexibility within the LCT when exploring the nature of glass formation in models of linear telechelic polymer melts.

  5. The Coyote Universe II: Cosmological Models and Precision Emulation of the Nonlinear Matter Power Spectrum

    SciTech Connect (OSTI)

    Heitmann, Katrin; Habib, Salman; Higdon, David; Williams, Brian J; White, Martin; Wagner, Christian

    2008-01-01

    The power spectrum of density fluctuations is a foundational source of cosmological information. Precision cosmological probes targeted primarily at investigations of dark energy require accurate theoretical determinations of the power spectrum in the nonlinear regime. To exploit the observational power of future cosmological surveys, accuracy demands on the theory are at the one percent level or better. Numerical simulations are currently the only way to produce sufficiently error-controlled predictions for the power spectrum. The very high computational cost of (precision) N-body simulations is a major obstacle to obtaining predictions in the nonlinear regime, while scanning over cosmological parameters. Near-future observations, however, are likely to provide a meaningful constraint only on constant dark energy equation of state 'wCDM' cosmologies. In this paper we demonstrate that a limited set of only 37 cosmological models -- the 'Coyote Universe' suite -- can be used to predict the nonlinear matter power spectrum at the required accuracy over a prior parameter range set by cosmic microwave background observations. This paper is the second in a series of three, with the final aim to provide a high-accuracy prediction scheme for the nonlinear matter power spectrum for wCDM cosmologies.

  6. FINITE ELEMENT MODELS FOR COMPUTING SEISMIC INDUCED SOIL PRESSURES ON DEEPLY EMBEDDED NUCLEAR POWER PLANT STRUCTURES.

    SciTech Connect (OSTI)

    XU, J.; COSTANTINO, C.; HOFMAYER, C.

    2006-06-26

    PAPER DISCUSSES COMPUTATIONS OF SEISMIC INDUCED SOIL PRESSURES USING FINITE ELEMENT MODELS FOR DEEPLY EMBEDDED AND OR BURIED STIFF STRUCTURES SUCH AS THOSE APPEARING IN THE CONCEPTUAL DESIGNS OF STRUCTURES FOR ADVANCED REACTORS.

  7. Arsenic Re-Mobilization in Water Treatment Adsorbents Under Reducing Conditions: Part II, XAS and Modeling Study

    SciTech Connect (OSTI)

    Liu,S.; Jing, C.; Meng, X.

    2008-01-01

    The mechanism of arsenic re-mobilization in spent adsorbents under reducing conditions was studied using X-ray absorption spectroscopy and surface complexation model calculations. X-ray absorption near edge structure (XANES) spectroscopy demonstrated that As(V) was partially reduced to As(III) in spent granular ferric hydroxide (GFH), titanium dioxide (TiO2), activated alumina (AA) and modified activated alumina (MAA) adsorbents after 2 years of anaerobic incubation. As(V) was completely reduced to As(III) in spent granular ferric oxide (GFO) under 2-year incubation. The extended X-ray absorption fine structure (EXAFS) spectroscopy analysis showed that As(III) formed bidentate binuclear surface complexes on GFO as evidenced by an average As(III)-O bond distance of 1.78 Angstroms and As(III)-Fe distance of 3.34 Angstroms . The release of As from the spent GFO and TiO2 was simulated using the charge distribution multi-site complexation (CD-MUSIC) model. The observed redox ranges for As release and sulfate mobility were described by model calculations.

  8. A series of Cd(II) complexes with {pi}-{pi} stacking and hydrogen bonding interactions: Structural diversities by varying the ligands

    SciTech Connect (OSTI)

    Wang Xiuli; Zhang Jinxia; Liu Guocheng; Lin Hongyan

    2011-02-15

    Seven new Cd(II) complexes consisting of different phenanthroline derivatives and organic acid ligands, formulated as [Cd(PIP){sub 2}(dnba){sub 2}] (1), [Cd(PIP)(ox)].H{sub 2}O (2), [Cd(PIP)(1,4-bdc)(H{sub 2}O)].4H{sub 2}O (3), [Cd(3-PIP){sub 2}(H{sub 2}O){sub 2}].4H{sub 2}O (4), [Cd{sub 2}(3-PIP){sub 4}(4,4'-bpdc)(H{sub 2}O){sub 2}].5H{sub 2}O (5), [Cd(3-PIP)(nip)(H{sub 2}O)].H{sub 2}O (6), [Cd{sub 2}(TIP){sub 4}(4,4'-bpdc)(H{sub 2}O){sub 2}].3H{sub 2}O (7) (PIP=2-phenylimidazo[4,5-f]1,10-phenanthroline, 3-PIP=2-(3-pyridyl)imidazo[4,5-f]1,10-phenanthroline, TIP=2-(2-thienyl)imidazo[4,5-f]1,10-phenanthroline, Hdnba=3,5-dinitrobenzoic acid, H{sub 2}ox=oxalic acid, 1,4-H{sub 2}bdc=benzene-1,4-dicarboxylic acid, 4,4'-H{sub 2}bpdc=biphenyl-4,4'-dicarboxylic acid, H{sub 2}nip=5-nitroisophthalic acid) have been synthesized under hydrothermal conditions. Complexes 1 and 4 possess mononuclear structures; complexes 5 and 7 are isostructural and have dinuclear structures; complexes 2 and 3 feature 1D chain structures; complex 6 contains 1D double chain, which are further extended to a 3D supramolecular structure by {pi}-{pi} stacking and hydrogen bonding interactions. The N-donor ligands with extended {pi}-system and organic acid ligands play a crucial role in the formation of the final supramolecular frameworks. Moreover, thermal properties and fluorescence of 1-7 are also investigated. -- Graphical abstract: Seven new supramolecular architectures have been successfully isolated under hydrothermal conditions by reactions of different phen derivatives and Cd(II) salts together with organic carboxylate anions auxiliary ligands. Display Omitted Research highlights: {yields} Complexes 1-7 are 0D or 1D polymeric structure, the {pi}-{pi} stacking and H-bonding interactions extend the complexes into 3D supramolecular network. To our knowledge, systematic study on {pi}-{pi} stacking and H-bonding interactions in cadmium(II) complexes are still limited. {yields} The structural

  9. Experimentally validated finite element model of electrocaloric multilayer ceramic structures

    SciTech Connect (OSTI)

    Smith, N. A. S. E-mail: maciej.rokosz@npl.co.uk Correia, T. M. E-mail: maciej.rokosz@npl.co.uk; Rokosz, M. K. E-mail: maciej.rokosz@npl.co.uk

    2014-07-28

    A novel finite element model to simulate the electrocaloric response of a multilayer ceramic capacitor (MLCC) under real environment and operational conditions has been developed. The two-dimensional transient conductive heat transfer model presented includes the electrocaloric effect as a source term, as well as accounting for radiative and convective effects. The model has been validated with experimental data obtained from the direct imaging of MLCC transient temperature variation under application of an electric field. The good agreement between simulated and experimental data, suggests that the novel experimental direct measurement methodology and the finite element model could be used to support the design of optimised electrocaloric units and operating conditions.

  10. Imaging, Characterizing, and Modeling of Fracture Networks and Fluid Flow in EGS Reservoirs; II: Full-Waveform Inversion of 3D-9C VSP data from Bradys EGS Site and Update of the Brady Reservoir Scale Model

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

    I: Imaging, Characterizing, and Modeling of Fracture Networks and Fluid Flow in EGS Reservoirs; II: Full-Waveform Inversion of 3D-9C VSP data from Brady's EGS Site and Update of the Brady Reservoir Scale Model Lianjie Huang Los Alamos National Laboratory Fluid Imaging Project Officer: Lauren Boyd Total Project Funding: Part I: $855,430 (LANL), $1M (NETL); Part II: $250,000 (LANL) April 22-25, 2013 This presentation does not contain any proprietary confidential, or otherwise restricted

  11. Modeling

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

    with application in modeling NDCX-II experiments Wangyi Liu 1 , John Barnard 2 , Alex Friedman 2 , Nathan Masters 2 , Aaron Fisher 2 , Alice Koniges 2 , David Eder 2 1 LBNL, USA, 2...

  12. Beyond the Lone-Pair Model for Structurally Distorted Metal Oxides

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

    Beyond the Lone-Pair Model for Structurally Distorted Metal Oxides Beyond the Lone-Pair Model for Structurally Distorted Metal Oxides Print Wednesday, 28 February 2007 00:00 "Ferroelectricity," by analogy to ferromagnetism, is defined as the presence of spontaneous electrical polarization in a material, often arising from distortions in the material's crystal structure. In oxides of the metals lead and bismuth, such distortions were for many years attributed to the existence of

  13. Nemesis I: Parallel Enhancements to ExodusII

    Energy Science and Technology Software Center (OSTI)

    2006-03-28

    NEMESIS I is an enhancement to the EXODUS II finite element database model used to store and retrieve data for unstructured parallel finite element analyses. NEMESIS I adds data structures which facilitate the partitioning of a scalar (standard serial) EXODUS II file onto parallel disk systems found on many parallel computers. Since the NEMESIS I application programming interface (APl)can be used to append information to an existing EXODUS II files can be used on filesmore » which contain NEMESIS I information. The NEMESIS I information is written and read via C or C++ callable functions which compromise the NEMESIS I API.« less

  14. The H I chronicles of little things BCDs II: The origin of IC 10's H I structure

    SciTech Connect (OSTI)

    Ashley, Trisha; Simpson, Caroline E.; Pokhrel, Nau Raj; Elmegreen, Bruce G.; Johnson, Megan; Nidever, David L. E-mail: simpsonc@fiu.edu E-mail: bge@us.ibm.com E-mail: dnidever@umich.edu

    2014-12-01

    In this paper we analyze Very Large Array (VLA) telescope and Green Bank Telescope (GBT) atomic hydrogen (H I) data for the LITTLE THINGS (Local Irregulars That Trace Luminosity Extremes, The H I Nearby Galaxy Survey; https://science.nrao.edu/science/surveys/littlethings) blue compact dwarf galaxy IC 10. The VLA data allow us to study the detailed H I kinematics and morphology of IC 10 at high resolution while the GBT data allow us to search the surrounding area at high sensitivity for tenuous H I. IC 10's H I appears highly disturbed in both the VLA and GBT H I maps with a kinematically distinct northern H I extension, a kinematically distinct southern plume, and several spurs in the VLA data that do not follow the general kinematics of the main disk. We discuss three possible origins of its H I structure and kinematics in detail: a current interaction with a nearby companion, an advanced merger, and accretion of intergalactic medium. We find that IC 10 is most likely an advanced merger or a galaxy undergoing accretion.

  15. Resolving the structure of Ti3C2Tx MXenes through multilevel structural modeling of the atomic pair distribution function

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

    Wesolowski, David J.; Wang, Hsiu -Wen; Page, Katharine L.; Naguib, Michael; Gogotsi, Yury

    2015-12-08

    MXenes are a recently discovered family of two-dimensional (2D) early transition metal carbides and carbonitrides, which have already shown many attractive properties and a great promise in energy storage and many other applications. However, a complex surface chemistry and small coherence length has been an obstacle in some applications of MXenes, also limiting accuracy of predictions of their properties. In this study, we describe and benchmark a novel way of modeling layered materials with real interfaces (diverse surface functional groups and stacking order between the adjacent monolayers) against experimental data. The structures of three kinds of Ti3C2Tx MXenes (T standsmore » for surface terminating species, including O, OH, and F) produced under different synthesis conditions were resolved for the first time using atomic pair distribution function obtained by high-quality neutron total scattering. The true nature of the material can be easily captured with the sensitivity of neutron scattering to the surface species of interest and the detailed third-generation structure model we present. The modeling approach leads to new understanding of MXene structural properties and can replace the currently used idealized models in predictions of a variety of physical, chemical and functional properties of Ti3C2-based MXenes. Furthermore, the developed models can be employed to guide the design of new MXene materials with selected surface termination and controlled contact angle, catalytic, optical, electrochemical and other properties. We suggest that the multi-level structural modeling should form the basis for a generalized methodology on modeling diffraction and pair distribution function data for 2D and layered materials.« less

  16. Synthesis and X-ray structure analysis of a new binuclear Schiff base Co(II) complex with the ligand N,N'-bis(3-methoxysalicylidene)-1,4-butanediamine

    SciTech Connect (OSTI)

    Nasr-Esfahani, M.

    2009-12-15

    The title binuclear complex, tris[N,N-bis(3-methoxysalicylidene)-1,4-diaminobutane] dicobalt(II), C{sub 60}H{sub 70}Co{sub 2}N{sub 6}O{sub 15}, was prepared by the reaction of the tetradentate Schiff base ligand bis(3-methoxysalicylidene)-1,4-diaminobutane and Co(CH{sub 3}COO){sub 2} . 4H{sub 2}O in a ethanol solution and structurally characterized by single-crystal X-ray diffraction. This complex has a dinuclear structure where two Co(II) ions are bridged by one N{sup 0},N'-bis(3-methoxysalicylidene)-1,4-diaminobutane. The two Co(II) ions, have two distorted octahedral coordination involving two O and two N atoms.

  17. Evaluation of atmospheric transport models for use in Phase II of the historical public exposures studies at the Rocky Flats Plant

    SciTech Connect (OSTI)

    Rood, A.S.; Killough, G.G.; Till, J.E.

    1999-08-01

    Five atmospheric transport models were evaluated for use in Phase II of the Historical Public Exposures Studies at the Rocky Flats Plant. Models included a simple straight-line Gaussian plume model (ISCST2), several integrated puff models (RATCHET, TRIAD, and INPUFF2), and a complex terrain model (TRAC). Evaluations were based on how well model predictions compared with sulfur hexafluoride tracer measurements taken in the vicinity of Rocky Flats in February 1991. Twelve separate tracer experiments were conducted, each lasting 9 hr and measured at 140 samplers in arcs 8 and 16 km from the release point at Rocky Flats. Four modeling objectives were defined based on the endpoints of the overall study: (1) the unpaired maximum hourly average concentration, (2) paired time-averaged concentration, (3) unpaired time-averaged concentration, and (4) arc-integrated concentration. Performance measures were used to evaluate models and focused on the geometric mean and standard deviation of the predicted-to-observed ratio and the correlation coefficient between predicted and observed concentrations. No one model consistently outperformed the others in all modeling objectives and performance measures. The overall performance of the RATCHET model was somewhat better than the other models.

  18. Climatepipes: User-friendly data access, data manipulation, data analysis and visualization of community climate models Phase II

    SciTech Connect (OSTI)

    Chaudhary, Aashish

    2015-09-02

    In Phase I, we successfully developed a web-based tool that provides workflow and form-based interfaces for accessing, querying, and visualizing interesting datasets from one or more sources. For Phase II of the project, we have implemented mechanisms for supporting more elaborate and relevant queries.

  19. Synthesis, crystal structure and magnetic characterization of metal(II) coordination polymers based on 2-carboxyethylphosphonic acid and 1,10-phenanthroline (metal=Cu, Co, Cd)

    SciTech Connect (OSTI)

    Fernandez-Zapico, Eva; Montejo-Bernardo, Jose Manuel; D'Vries, Richard; Garcia, Jose R.; Garcia-Granda, Santiago; Rodriguez Fernandez, Jesus; Pedro, Imanol de; Blanco, Jesus A.

    2011-12-15

    Three non-isostructural metal(II) coordination polymers (metal=copper, cobalt, cadmium) were synthesized under the same mild hydrothermal conditions (T=408 K) by mixture of the corresponding metal acetate with 2-carboxyethylphosphonic acid and 1,10-phenanthroline (1:1:1 M ratio) and their structures were determined by single-crystal X-ray diffraction. Cu{sub 2}(HO{sub 3}PCH{sub 2}CH{sub 2}COO){sub 2}(C{sub 12}H{sub 8}N{sub 2}){sub 2}(H{sub 2}O){sub 2} and Cd{sub 2}(HO{sub 3}PCH{sub 2}CH{sub 2}COO){sub 2}(C{sub 12}H{sub 8}N{sub 2}){sub 2} are triclinic (space group P-1) with a=7.908(5) A, b=10.373(5) A, c=11.515(5) A, {alpha}=111.683(5) Degree-Sign , {beta}=95.801(5) Degree-Sign , {gamma}=110.212(5) Degree-Sign (T=120 K), and a=8.162(5) A, b=9.500(5) A, c=11.148(5) A, {alpha}=102.623(5) Degree-Sign , {beta}=98.607(5) Degree-Sign , {gamma}=113.004(5) Degree-Sign (T=293 K), respectively. In contrast, [Co{sub 2}(HO{sub 3}PCH{sub 2}CH{sub 2}COO){sub 2}(C{sub 12}H{sub 8}N{sub 2}){sub 2}({mu}-OH{sub 2})](H{sub 2}O) is orthorhombic (space group Pbcn) with a=21.1057(2) A, b=9.8231(1) A, c=15.4251(1) A (T=120 K). For these three compounds, structural features, including H-bond network and the {pi}-{pi} stacking interactions, and thermal stability are reported and discussed. None of the materials present a long-range magnetic order in the range of temperatures investigated from 300 K down to 1.8 K. - Graphical abstract: In same synthetic conditions, both the chemical and structural features of three transition metal(II) coordination polymers based on 2-carboxyethylphosphonate and 1-10 Prime -phenanthroline are influenced by the metal cation characteristics, leading to non-homologous materials with different properties, which show the high chemical versatility of this interesting system. Highlights: Black-Right-Pointing-Pointer Non-isostructural metal coordination polymers were synthesized under mild hydrothermal conditions. Black-Right-Pointing-Pointer Ligand's flexibility

  20. Application of a New Structural Model & Exploration Technologies to Define

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

    a Blind Geothermal System: A Viable Alternative to Grid Drilling for Geothermal Exploration: McCoy, Churchill County, NV | Department of Energy a New Structural Model & Exploration Technologies to Define a Blind Geothermal System: A Viable Alternative to Grid Drilling for Geothermal Exploration: McCoy, Churchill County, NV Application of a New Structural Model & Exploration Technologies to Define a Blind Geothermal System: A Viable Alternative to Grid Drilling for Geothermal

  1. Automated Eukaryotic Gene Structure Annotation Using EVidenceModeler and the Program to Assemble Spliced Alignments

    SciTech Connect (OSTI)

    Haas, B J; Salzberg, S L; Zhu, W; Pertea, M; Allen, J E; Orvis, J; White, O; Buell, C R; Wortman, J R

    2007-12-10

    EVidenceModeler (EVM) is presented as an automated eukaryotic gene structure annotation tool that reports eukaryotic gene structures as a weighted consensus of all available evidence. EVM, when combined with the Program to Assemble Spliced Alignments (PASA), yields a comprehensive, configurable annotation system that predicts protein-coding genes and alternatively spliced isoforms. Our experiments on both rice and human genome sequences demonstrate that EVM produces automated gene structure annotation approaching the quality of manual curation.

  2. Analysis of the structural parameters that influence gas production from the Devonian shale. Annual progress report, 1979-1980. Volume II. Data repository and reports published during fiscal year 1979-1980: regional structure, surface structure, surface fractures, hydrology

    SciTech Connect (OSTI)

    Negus-De Wys, J.; Dixon, J. M.; Evans, M. A.; Lee, K. D.; Ruotsala, J. E.; Wilson, T. H.; Williams, R. T.

    1980-10-01

    This volume comprises appendices giving regional structure data, surface structure data, surface fracture data, and hydrology data. The fracture data covers oriented Devonian shale cores from West Virginia, Ohio, Virginia, Pennsylvania, and Kentucky. The subsurface structure of the Eastern Kentucky gas field is also covered. (DLC)

  3. Phase II Groundwater Flow Model of Corrective Action Unit 98: Frenchman Flat, Nevada Test Site, Nye County, Nevada, Rev. No.: 0

    SciTech Connect (OSTI)

    John McCord

    2006-05-01

    The Phase II Frenchman Flat groundwater flow model is a key element in the ''Federal Facility Agreement and Consent Order'' (FFACO) (1996) corrective action strategy for the Underground Test Area (UGTA) Frenchman Flat corrective action unit (CAU). The objective of this integrated process is to provide an estimate of the vertical and horizontal extent of contaminant migration for each CAU to predict contaminant boundaries. A contaminant boundary is the model-predicted perimeter that defines the extent of radionuclide-contaminated groundwater from underground testing above background conditions exceeding the ''Safe Drinking Water Act'' (SDWA) standards. The contaminant boundary will be composed of both a perimeter boundary and a lower hydrostratigraphic unit (HSU) boundary. The computer model will predict the location of this boundary within 1,000 years and must do so at a 95 percent level of confidence. Additional results showing contaminant concentrations and the location of the contaminant boundary at selected times will also be presented. These times may include the verification period, the end of the five-year proof-of-concept period, as well as other times that are of specific interest. This report documents the development and implementation of the groundwater flow model for the Frenchman Flat CAU. Specific objectives of the Phase II Frenchman Flat flow model are to: (1) Incorporate pertinent information and lessons learned from the Phase I Frenchman Flat CAU models. (2) Develop a three-dimensional (3-D), mathematical flow model that incorporates the important physical features of the flow system and honors CAU-specific data and information. (3) Simulate the steady-state groundwater flow system to determine the direction and magnitude of groundwater fluxes based on calibration to Frenchman Flat hydrogeologic data. (4) Quantify the uncertainty in the direction and magnitude of groundwater flow due to uncertainty in parameter values and alternative component

  4. PARS II

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

    ... September 9, 2010 (V1.1) PARS II 103 Project Updating and Reporting Page 49 4. Click to begin entering funding values. 5. Click + sign to expand detail for OPC, TEC, and UND, if ...

  5. Slow rise and partial eruption of a double-decker filament. II. A double flux rope model

    SciTech Connect (OSTI)

    Kliem, Bernhard; Török, Tibor; Titov, Viacheslav S.; Lionello, Roberto; Linker, Jon A.; Liu, Rui; Liu, Chang; Wang, Haimin

    2014-09-10

    Force-free equilibria containing two vertically arranged magnetic flux ropes of like chirality and current direction are considered as a model for split filaments/prominences and filament-sigmoid systems. Such equilibria are constructed analytically through an extension of the methods developed in Titov and Démoulin and numerically through an evolutionary sequence including shear flows, flux emergence, and flux cancellation in the photospheric boundary. It is demonstrated that the analytical equilibria are stable if an external toroidal (shear) field component exceeding a threshold value is included. If this component decreases sufficiently, then both flux ropes turn unstable for conditions typical of solar active regions, with the lower rope typically becoming unstable first. Either both flux ropes erupt upward, or only the upper rope erupts while the lower rope reconnects with the ambient flux low in the corona and is destroyed. However, for shear field strengths staying somewhat above the threshold value, the configuration also admits evolutions which lead to partial eruptions with only the upper flux rope becoming unstable and the lower one remaining in place. This can be triggered by a transfer of flux and current from the lower to the upper rope, as suggested by the observations of a split filament in Paper I. It can also result from tether-cutting reconnection with the ambient flux at the X-type structure between the flux ropes, which similarly influences their stability properties in opposite ways. This is demonstrated for the numerically constructed equilibrium.

  6. Modeling investigation of the stability and irradiation-induced evolution of nanoscale precipitates in advanced structural materials

    SciTech Connect (OSTI)

    Wirth, Brian

    2015-04-08

    Materials used in extremely hostile environment such as nuclear reactors are subject to a high flux of neutron irradiation, and thus vast concentrations of vacancy and interstitial point defects are produced because of collisions of energetic neutrons with host lattice atoms. The fate of these defects depends on various reaction mechanisms which occur immediately following the displacement cascade evolution and during the longer-time kinetically dominated evolution such as annihilation, recombination, clustering or trapping at sinks of vacancies, interstitials and their clusters. The long-range diffusional transport and evolution of point defects and self-defect clusters drive a microstructural and microchemical evolution that are known to produce degradation of mechanical properties including the creep rate, yield strength, ductility, or fracture toughness, and correspondingly affect material serviceability and lifetimes in nuclear applications. Therefore, a detailed understanding of microstructural evolution in materials at different time and length scales is of significant importance. The primary objective of this work is to utilize a hierarchical computational modeling approach i) to evaluate the potential for nanoscale precipitates to enhance point defect recombination rates and thereby the self-healing ability of advanced structural materials, and ii) to evaluate the stability and irradiation-induced evolution of such nanoscale precipitates resulting from enhanced point defect transport to and annihilation at precipitate interfaces. This project will utilize, and as necessary develop, computational materials modeling techniques within a hierarchical computational modeling approach, principally including molecular dynamics, kinetic Monte Carlo and spatially-dependent cluster dynamics modeling, to identify and understand the most important physical processes relevant to promoting the “selfhealing” or radiation resistance in advanced materials containing

  7. Model for Eukaryotic Tail-anchored Protein Binding Based on the Structure

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

    Year 2006: Alternative Fuel and Advanced Technology Vehicles Fuel Type EPAct Compliant? Model Vehicle Type Emission Class Powertrain Fuel Capacity Range American Honda Motor Corporation 888-CCHONDA www.honda.com CNG Dedicated EPAct Yes Civic GX Compact Sedan SULEV Tier 2 Bin II 1.7L, 4-cylinder 8 GGE 200 mi HEV (NiMH) EPAct No Accord Hybrid Sedan ULEV 3.0L V6 144 volt NiMH + 17.1 Gal Gasoline TBD HEV (NiMH) EPAct No Civic Hybrid Sedan CA ULEV 1.3L, 4-cylinder 144 volt NiMH + 13.2 Gal Gasoline

  8. National Synchrotron Light Source II (NSLS-II) Project | Department...

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

    National Synchrotron Light Source II (NSLS-II) Project National Synchrotron Light Source II (NSLS-II) Project National Synchrotron Light Source II (NSLS-II) Project Frank ...

  9. Structural models of the membrane anchors of envelope glycoproteins E1 and E2 from pestiviruses

    SciTech Connect (OSTI)

    Wang, Jimin Li, Yue; Modis, Yorgo

    2014-04-15

    The membrane anchors of viral envelope proteins play essential roles in cell entry. Recent crystal structures of the ectodomain of envelope protein E2 from a pestivirus suggest that E2 belongs to a novel structural class of membrane fusion machinery. Based on geometric constraints from the E2 structures, we generated atomic models of the E1 and E2 membrane anchors using computational approaches. The E1 anchor contains two amphipathic perimembrane helices and one transmembrane helix; the E2 anchor contains a short helical hairpin stabilized in the membrane by an arginine residue, similar to flaviviruses. A pair of histidine residues in the E2 ectodomain may participate in pH sensing. The proposed atomic models point to Cys987 in E2 as the site of disulfide bond linkage with E1 to form E1–E2 heterodimers. The membrane anchor models provide structural constraints for the disulfide bonding pattern and overall backbone conformation of the E1 ectodomain. - Highlights: • Structures of pestivirus E2 proteins impose constraints on E1, E2 membrane anchors. • Atomic models of the E1 and E2 membrane anchors were generated in silico. • A “snorkeling” arginine completes the short helical hairpin in the E2 membrane anchor. • Roles in pH sensing and E1–E2 disulfide bond formation are proposed for E1 residues. • Implications for E1 ectodomain structure and disulfide bonding pattern are discussed.

  10. Importance of Lorentz structure in the parton model: Target mass corrections, transverse momentum dependence, positivity bounds

    SciTech Connect (OSTI)

    D'Alesio, U.; Leader, E.; Murgia, F.

    2010-02-01

    We show that respecting the underlying Lorentz structure in the parton model has very strong consequences. Failure to insist on the correct Lorentz covariance is responsible for the existence of contradictory results in the literature for the polarized structure function g{sub 2}(x), whereas with the correct imposition we are able to derive the Wandzura-Wilczek relation for g{sub 2}(x) and the target-mass corrections for polarized deep inelastic scattering without recourse to the operator product expansion. We comment briefly on the problem of threshold behavior in the presence of target-mass corrections. Careful attention to the Lorentz structure has also profound implications for the structure of the transverse momentum dependent parton densities often used in parton model treatments of hadron production, allowing the k{sub T} dependence to be derived explicitly. It also leads to stronger positivity and Soffer-type bounds than usually utilized for the collinear densities.

  11. Financial constraints in capacity planning: a national utility regulatory model (NUREG). Volume II of III: user's guide. Final report

    SciTech Connect (OSTI)

    Not Available

    1981-10-29

    This volume is a User's Guide to the National Utility Regulatory Model (NUREG) and its implementation of the National Coal Model. This is the second of three volumes provided by ICF under contract number DEAC-01-79EI-10579. These three volumes are: a manual describing the NUREG methodology; a users guide; and a description of the software. This manual provides a brief introduction to the National Utility Regulation Model, describes the various programs that comprise the National Utility Regulatory Model, gives sample input files, and provides information needed to run the model.

  12. Computational modeling of structure of metal matrix composite in centrifugal casting process

    SciTech Connect (OSTI)

    Zagorski, Roman [Department of Electrotechnology, Faculty of Materials Science and Metallurgy, Silesian University of Technology, ul. Krasinskiego 8, 40-019, Katowice (Poland)

    2007-04-07

    The structure of alumina matrix composite reinforced with crystalline particles obtained during centrifugal casting process are studied. Several parameters of cast process like pouring temperature, temperature, rotating speed and size of casting mould which influent on structure of composite are examined. Segregation of crystalline particles depended on other factors such as: the gradient of density of the liquid matrix and reinforcement, thermal processes connected with solidifying of the cast, processes leading to changes in physical and structural properties of liquid composite are also investigated. All simulation are carried out by CFD program Fluent. Numerical simulations are performed using the FLUENT two-phase free surface (air and matrix) unsteady flow model (volume of fluid model - VOF) and discrete phase model (DPM)

  13. Beyond the Lone-Pair Model for Structurally Distorted Metal Oxides

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

    Beyond the Lone-Pair Model for Structurally Distorted Metal Oxides Print "Ferroelectricity," by analogy to ferromagnetism, is defined as the presence of spontaneous electrical polarization in a material, often arising from distortions in the material's crystal structure. In oxides of the metals lead and bismuth, such distortions were for many years attributed to the existence of "lone pair" electrons: pairs of chemically inert, nonbonding valence electrons in hybrid orbitals

  14. Beyond the Lone-Pair Model for Structurally Distorted Metal Oxides

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

    Beyond the Lone-Pair Model for Structurally Distorted Metal Oxides Print "Ferroelectricity," by analogy to ferromagnetism, is defined as the presence of spontaneous electrical polarization in a material, often arising from distortions in the material's crystal structure. In oxides of the metals lead and bismuth, such distortions were for many years attributed to the existence of "lone pair" electrons: pairs of chemically inert, nonbonding valence electrons in hybrid orbitals

  15. Structure of the Kinase Domain of CaMKII and Modeling the Holoenzyme

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

    Structure of the Kinase Domain of CaMKII and Modeling the Holoenzyme Structure of the Kinase Domain of CaMKII and Modeling the Holoenzyme Print Wednesday, 31 May 2006 00:00 The rate and intensity of calcium (Ca2+) currents that oscillate through the plasma membrane around a cell affect such diverse phenomena as fertilization, the cardiac rhythm, and even the formation of memories. How does the cell sense these digital oscillations and transduce them into a cellular signal, such as changes in

  16. Simulating Cellulose Structure, Properties, Thermodynamics, Synthesis, and Deconstruction with Atomistic and Coarse-Grain Models

    SciTech Connect (OSTI)

    Crowley, M. F.; Matthews, J.; Beckham, G.; Bomble, Y.; Hynninen, A. P.; Ciesielski, P. F.

    2012-01-01

    Cellulose is still a mysterious polymer in many ways: structure of microfibrils, thermodynamics of synthesis and degradation, and interactions with other plant cell wall components. Our aim is to uncover the details and mechanisms of cellulose digestion and synthesis. We report the details of the structure of cellulose 1-beta under several temperature conditions and report here the results of these studies and connections to experimental measurements and the measurement in-silico the free energy of decrystallization of several morphologies of cellulose. In spatially large modeling, we show the most recent work of mapping atomistic and coarse-grain models into tomographic images of cellulose and extreme coarse-grain modeling of interactions of large cellulase complexes with microfibrils. We discuss the difficulties of modeling cellulose and suggest future work both experimental and theoretical to increase our understanding of cellulose and our ability to use it as a raw material for fuels and materials.

  17. Inherent structure of a molten salt

    SciTech Connect (OSTI)

    La Violette, Randall A.; Budzien, Joanne L.; Stillinger, Frank H.

    2000-05-08

    We calculated the inherent structure of a model melt of zinc (II) bromide over a wide range of densities. Stable, metastable, and unstable branches were obtained for the zero temperature pressure-volume isotherm of the inherent structure. The pressure-volume isotherm, the void distribution, and the structure factor were used to identify the spinodal, independent of any model equation of state. (c) 2000 American Institute of Physics.

  18. About APPLE II Operation

    SciTech Connect (OSTI)

    Schmidt, T.; Zimoch, D.

    2007-01-19

    The operation of an APPLE II based undulator beamline with all its polarization states (linear horizontal and vertical, circular and elliptical, and continous variation of the linear vector) requires an effective description allowing an automated calculation of gap and shift parameter as function of energy and operation mode. The extension of the linear polarization range from 0 to 180 deg. requires 4 shiftable magnet arrrays, permitting use of the APU (adjustable phase undulator) concept. Studies for a pure fixed gap APPLE II for the SLS revealed surprising symmetries between circular and linear polarization modes allowing for simplified operation. A semi-analytical model covering all types of APPLE II and its implementation will be presented.

  19. THE POSSIBLE ROLE OF CORONAL STREAMERS AS MAGNETICALLY CLOSED STRUCTURES IN SHOCK-INDUCED ENERGETIC ELECTRONS AND METRIC TYPE II RADIO BURSTS

    SciTech Connect (OSTI)

    Kong, Xiangliang; Chen, Yao; Feng, Shiwei; Wang, Bing; Du, Guohui; Guo, Fan; Li, Gang

    2015-01-10

    Two solar typeII radio bursts, separated by ?24 hr in time, are examined together. Both events are associated with coronal mass ejections (CMEs) erupting from the same active region (NOAA 11176) beneath a well-observed helmet streamer. We find that the typeII emissions in both events ended once the CME/shock fronts passed the white-light streamer tip, which is presumably the magnetic cusp of the streamer. This leads us to conjecture that the closed magnetic arcades of the streamer may play a role in electron acceleration and typeII excitation at coronal shocks. To examine such a conjecture, we conduct a test-particle simulation for electron dynamics within a large-scale partially closed streamer magnetic configuration swept by a coronal shock. We find that the closed field lines play the role of an electron trap via which the electrons are sent back to the shock front multiple times and therefore accelerated to high energies by the shock. Electrons with an initial energy of 300 eV can be accelerated to tens of keV concentrating at the loop apex close to the shock front with a counter-streaming distribution at most locations. These electrons are energetic enough to excite Langmuir waves and radio bursts. Considering the fact that most solar eruptions originate from closed field regions, we suggest that the scenario may be important for the generation of more metric typeIIs. This study also provides an explanation of the general ending frequencies of metric typeIIs at or above 20-30 MHz and the disconnection issue between metric and interplanetary typeIIs.

  20. A novel inorganic-organic compound: Synthesis and structural characterization of tin(II) phenylbis(phosphonate), Sn{sub 2}(PO{sub 3}C{sub 6}H{sub 4}PO{sub 3})

    SciTech Connect (OSTI)

    Subbiah, Ayyappan; Bhuvanesh, Nattamai; Clearfield, Abraham . E-mail: clearfield@mail.chem.tamu.edu

    2005-04-15

    A novel tin(II) phenylbis(phosphonate) compound has been synthesized hydrothermally and its structure has been determined by single crystal X-ray diffraction. The structure is monoclinic, space group P2{sub 1}/c (no. 14), a=4.8094(4), b=16.2871(13), c=6.9107(6)A; {beta}=106.292(6){sup o}, V=519.59(7)A{sup 3}, Z=2. The three-dimensional structure consists of 3-coordinated tin and 4-coordinated phosphorus double layers separated (pillared) by phenyl rings. These phenyl rings are placed 4.8A apart along the a-axis in the structure resulting in lower surface area ({approx}14m{sup 2}/g). The porosity has been increased by replacing phenyl groups by methyl groups ({approx}31m{sup 2}/g)

  1. BORE II

    SciTech Connect (OSTI)

    2015-08-01

    Bore II, co-developed by Berkeley Lab researchers Frank Hale, Chin-Fu Tsang, and Christine Doughty, provides vital information for solving water quality and supply problems and for improving remediation of contaminated sites. Termed "hydrophysical logging," this technology is based on the concept of measuring repeated depth profiles of fluid electric conductivity in a borehole that is pumping. As fluid enters the wellbore, its distinct electric conductivity causes peaks in the conductivity log that grow and migrate upward with time. Analysis of the evolution of the peaks enables characterization of groundwater flow distribution more quickly, more cost effectively, and with higher resolution than ever before. Combining the unique interpretation software Bore II with advanced downhole instrumentation (the hydrophysical logging tool), the method quantifies inflow and outflow locations, their associated flow rates, and the basic water quality parameters of the associated formation waters (e.g., pH, oxidation-reduction potential, temperature). In addition, when applied in conjunction with downhole fluid sampling, Bore II makes possible a complete assessment of contaminant concentration within groundwater.

  2. BORE II

    Energy Science and Technology Software Center (OSTI)

    2015-08-01

    Bore II, co-developed by Berkeley Lab researchers Frank Hale, Chin-Fu Tsang, and Christine Doughty, provides vital information for solving water quality and supply problems and for improving remediation of contaminated sites. Termed "hydrophysical logging," this technology is based on the concept of measuring repeated depth profiles of fluid electric conductivity in a borehole that is pumping. As fluid enters the wellbore, its distinct electric conductivity causes peaks in the conductivity log that grow and migratemore » upward with time. Analysis of the evolution of the peaks enables characterization of groundwater flow distribution more quickly, more cost effectively, and with higher resolution than ever before. Combining the unique interpretation software Bore II with advanced downhole instrumentation (the hydrophysical logging tool), the method quantifies inflow and outflow locations, their associated flow rates, and the basic water quality parameters of the associated formation waters (e.g., pH, oxidation-reduction potential, temperature). In addition, when applied in conjunction with downhole fluid sampling, Bore II makes possible a complete assessment of contaminant concentration within groundwater.« less

  3. Application of viscous and Iwan modal damping models to experimental measurements from bolted structures

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

    Deaner, Brandon J.; Allen, Matthew S.; Starr, Michael James; Segalman, Daniel J.; Sumali, Hartono

    2015-01-20

    Measurements are presented from a two-beam structure with several bolted interfaces in order to characterize the nonlinear damping introduced by the joints. The measurements (all at force levels below macroslip) reveal that each underlying mode of the structure is well approximated by a single degree-of-freedom (SDOF) system with a nonlinear mechanical joint. At low enough force levels, the measurements show dissipation that scales as the second power of the applied force, agreeing with theory for a linear viscously damped system. This is attributed to linear viscous behavior of the material and/or damping provided by the support structure. At larger forcemore » levels, the damping is observed to behave nonlinearly, suggesting that damping from the mechanical joints is dominant. A model is presented that captures these effects, consisting of a spring and viscous damping element in parallel with a four-parameter Iwan model. As a result, the parameters of this model are identified for each mode of the structure and comparisons suggest that the model captures the stiffness and damping accurately over a range of forcing levels.« less

  4. Application of viscous and Iwan modal damping models to experimental measurements from bolted structures

    SciTech Connect (OSTI)

    Deaner, Brandon J.; Allen, Matthew S.; Starr, Michael James; Segalman, Daniel J.; Sumali, Hartono

    2015-01-20

    Measurements are presented from a two-beam structure with several bolted interfaces in order to characterize the nonlinear damping introduced by the joints. The measurements (all at force levels below macroslip) reveal that each underlying mode of the structure is well approximated by a single degree-of-freedom (SDOF) system with a nonlinear mechanical joint. At low enough force levels, the measurements show dissipation that scales as the second power of the applied force, agreeing with theory for a linear viscously damped system. This is attributed to linear viscous behavior of the material and/or damping provided by the support structure. At larger force levels, the damping is observed to behave nonlinearly, suggesting that damping from the mechanical joints is dominant. A model is presented that captures these effects, consisting of a spring and viscous damping element in parallel with a four-parameter Iwan model. As a result, the parameters of this model are identified for each mode of the structure and comparisons suggest that the model captures the stiffness and damping accurately over a range of forcing levels.

  5. Experiments to Populate and Validate a Processing Model for Polyurethane Foam: Additional Data for Structural Foams.

    SciTech Connect (OSTI)

    Rao, Rekha R.; Celina, Mathias C.; Giron, Nicholas Henry; Long, Kevin Nicholas; Russick, Edward M.

    2015-01-01

    We are developing computational models to help understand manufacturing processes, final properties and aging of structural foam, polyurethane PMDI. Th e resulting model predictions of density and cure gradients from the manufacturing process will be used as input to foam heat transfer and mechanical models. BKC 44306 PMDI-10 and BKC 44307 PMDI-18 are the most prevalent foams used in structural parts. Experiments needed to parameterize models of the reaction kinetics and the equations of motion during the foam blowing stages were described for BKC 44306 PMDI-10 in the first of this report series (Mondy et al. 2014). BKC 44307 PMDI-18 is a new foam that will be used to make relatively dense structural supports via over packing. It uses a different catalyst than those in the BKC 44306 family of foams; hence, we expect that the reaction kineti cs models must be modified. Here we detail the experiments needed to characteriz e the reaction kinetics of BKC 44307 PMDI-18 and suggest parameters for the model based on these experiments. In additi on, the second part of this report describes data taken to provide input to the preliminary nonlinear visco elastic structural response model developed for BKC 44306 PMDI-10 foam. We show that the standard cu re schedule used by KCP does not fully cure the material, and, upon temperature elevation above 150 o C, oxidation or decomposition reactions occur that alter the composition of the foam. These findings suggest that achieving a fully cured foam part with this formulation may be not be possible through therma l curing. As such, visco elastic characterization procedures developed for curing thermosets can provide only approximate material properties, since the state of the material continuously evolves during tests.

  6. Structure Based Drug Design for HIM Protease: From Molecular Modeling to Cheminformatics

    SciTech Connect (OSTI)

    Volarath, Patra; Weber, Irene T.; Harrison, Robert W.

    2008-06-06

    Significant progress over the past decade in virtual representations of molecules and their physicochemical properties has produced new drugs from virtual screening of the structures of single protein molecules by conventional modeling methods. The development of clinical antiviral drugs from structural data for HIV protease has been a major success in structure based drug design. Techniques for virtual screening involve the ranking of the affinity of potential ligands for the target site on a protein. Two main alternatives have been developed: modeling of the target protein with a series of related ligand molecules, and docking molecules from a database to the target protein site. The computational speed and prediction accuracy will depend on the representation of the molecular structure and chemistry, the search or simulation algorithm, and the scoring function to rank the ligands. Moreover, the general challenges in modern computational drug design arise from the profusion of data, including whole genomes of DNA, protein structures, chemical libraries, affinity and pharmacological data. Therefore, software tools are being developed to manage and integrate diverse data, and extract and visualize meaningful relationships. Current areas of research include the development of searchable chemical databases, which requires new algorithms to represent molecules and search for structurally or chemically similar molecules, and the incorporation of machine learning techniques for data mining to improve the accuracy of predictions. Examples will be presented for the virtual screening of drugs that target HIV protease.

  7. Microscopic model for intersubband gain from electrically pumped quantum-dot structures

    SciTech Connect (OSTI)

    Michael, Stephan; Chow, Weng Wah; Schneider, Han Christian

    2014-10-03

    We study theoretically the performance of electrically pumped self-organized quantum dots as a gain material in the mid-infrared range at room temperature. We analyze an AlGaAs/InGaAs based structure composed of dots-in-a-well sandwiched between two quantum wells. We numerically analyze a comprehensive model by combining a many-particle approach for electronic dynamics with a realistic modeling of the electronic states in the whole structure. We investigate the gain both for quasi-equilibrium conditions and current injection. We find, comparing different structures, that steady-state gain can only be realized by an efficient extraction process, which prevents an accumulation of electrons in continuum states, that make the available scattering pathways through the quantum-dot active region too fast to sustain inversion.

  8. Performance of corrosion inhibiting admixtures for structural concrete -- assessment methods and predictive modeling

    SciTech Connect (OSTI)

    Yunovich, M.; Thompson, N.G.

    1998-12-31

    During the past fifteen years corrosion inhibiting admixtures (CIAs) have become increasingly popular for protection of reinforced components of highway bridges and other structures from damage induced by chlorides. However, there remains considerable debate about the benefits of CIAs in concrete. A variety of testing methods to assess the performance of CIA have been reported in the literature, ranging from tests in simulated pore solutions to long-term exposures of concrete slabs. The paper reviews the published techniques and recommends the methods which would make up a comprehensive CIA effectiveness testing program. The results of this set of tests would provide the data which can be used to rank the presently commercially available CIA and future candidate formulations utilizing a proposed predictive model. The model is based on relatively short-term laboratory testing and considers several phases of a service life of a structure (corrosion initiation, corrosion propagation without damage, and damage to the structure).

  9. Microscopic model for intersubband gain from electrically pumped quantum-dot structures

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

    Michael, Stephan; Chow, Weng Wah; Schneider, Han Christian

    2014-10-03

    We study theoretically the performance of electrically pumped self-organized quantum dots as a gain material in the mid-infrared range at room temperature. We analyze an AlGaAs/InGaAs based structure composed of dots-in-a-well sandwiched between two quantum wells. We numerically analyze a comprehensive model by combining a many-particle approach for electronic dynamics with a realistic modeling of the electronic states in the whole structure. We investigate the gain both for quasi-equilibrium conditions and current injection. We find, comparing different structures, that steady-state gain can only be realized by an efficient extraction process, which prevents an accumulation of electrons in continuum states, thatmore » make the available scattering pathways through the quantum-dot active region too fast to sustain inversion.« less

  10. Introducing improved structural properties and salt dependence into a coarse-grained model of DNA

    SciTech Connect (OSTI)

    Snodin, Benedict E. K. Mosayebi, Majid; Schreck, John S.; Romano, Flavio; Doye, Jonathan P. K.; Randisi, Ferdinando; ulc, Petr; Ouldridge, Thomas E.; Tsukanov, Roman; Nir, Eyal; Louis, Ard A.

    2015-06-21

    We introduce an extended version of oxDNA, a coarse-grained model of deoxyribonucleic acid (DNA) designed to capture the thermodynamic, structural, and mechanical properties of single- and double-stranded DNA. By including explicit major and minor grooves and by slightly modifying the coaxial stacking and backbone-backbone interactions, we improve the ability of the model to treat large (kilobase-pair) structures, such as DNA origami, which are sensitive to these geometric features. Further, we extend the model, which was previously parameterised to just one salt concentration ([Na{sup +}] = 0.5M), so that it can be used for a range of salt concentrations including those corresponding to physiological conditions. Finally, we use new experimental data to parameterise the oxDNA potential so that consecutive adenine bases stack with a different strength to consecutive thymine bases, a feature which allows a more accurate treatment of systems where the flexibility of single-stranded regions is important. We illustrate the new possibilities opened up by the updated model, oxDNA2, by presenting results from simulations of the structure of large DNA objects and by using the model to investigate some salt-dependent properties of DNA.

  11. Implementation of New Process Models for Tailored Polymer Composite Structures into Processing Software Packages

    SciTech Connect (OSTI)

    Nguyen, Ba Nghiep; Jin, Xiaoshi; Wang, Jin; Phelps, Jay; Tucker III, Charles L.; Kunc, Vlastimil; Bapanapalli, Satish K.; Smith, Mark T.

    2010-02-23

    This report describes the work conducted under the Cooperative Research and Development Agreement (CRADA) (Nr. 260) between the Pacific Northwest National Laboratory (PNNL) and Autodesk, Inc. to develop and implement process models for injection-molded long-fiber thermoplastics (LFTs) in processing software packages. The structure of this report is organized as follows. After the Introduction Section (Section 1), Section 2 summarizes the current fiber orientation models developed for injection-molded short-fiber thermoplastics (SFTs). Section 3 provides an assessment of these models to determine their capabilities and limitations, and the developments needed for injection-molded LFTs. Section 4 then focuses on the development of a new fiber orientation model for LFTs. This model is termed the anisotropic rotary diffusion - reduced strain closure (ARD-RSC) model as it explores the concept of anisotropic rotary diffusion to capture the fiber-fiber interaction in long-fiber suspensions and uses the reduced strain closure method of Wang et al. to slow down the orientation kinetics in concentrated suspensions. In contrast to fiber orientation modeling, before this project, no standard model was developed to predict the fiber length distribution in molded fiber composites. Section 5 is therefore devoted to the development of a fiber length attrition model in the mold. Sections 6 and 7 address the implementations of the models in AMI, and the conclusions drawn from this work is presented in Section 8.

  12. Surface structural ion adsorption modeling of competitive binding of oxyanions by metal (hydr)oxides

    SciTech Connect (OSTI)

    Hiemstra, T.; Riemsdijk, W.H. van

    1999-02-01

    An important challenge in surface complexation models (SCM) is to connect the molecular microscopic reality to macroscopic adsorption phenomena. This study elucidates the primary factor controlling the adsorption process by analyzing the adsorption and competition of PO{sub 4}, AsO{sub 4}, and SeO{sub 3}. The authors show that the structure of the surface-complex acting in the dominant electrostatic field can be ascertained as the primary controlling adsorption factor. The surface species of arsenate are identical with those of phosphate and the adsorption behavior is very similar. On the basis of the selenite adsorption, The authors show that the commonly used 1pK models are incapable to incorporate in the adsorption modeling the correct bidentate binding mechanism found by spectroscopy. The use of the bidentate mechanism leads to a proton-oxyanion ratio and corresponding pH dependence that are too large. The inappropriate intrinsic charge attribution to the primary surface groups and the condensation of the inner sphere surface complex to a point charge are responsible for this behavior of commonly used 2pK models. Both key factors are differently defined in the charge distributed multi-site complexation (CD-MUSIC) model and are based in this model on a surface structural approach. The CD-MUSIC model can successfully describe the macroscopic adsorption phenomena using the surface speciation and binding mechanisms as found by spectroscopy. The model is also able to predict the anion competition well. The charge distribution in the interface is in agreement with the observed structure of surface complexes.

  13. Black liquor combustion validated recovery boiler modeling: Final year report. Volume 3 (Appendices II, sections 2--3 and III)

    SciTech Connect (OSTI)

    Grace, T.M.; Frederick, W.J.; Salcudean, M.; Wessel, R.A.

    1998-08-01

    This project was initiated in October 1990, with the objective of developing and validating a new computer model of a recovery boiler furnace using a computational fluid dynamics (CFD) code specifically tailored to the requirements for solving recovery boiler flows, and using improved submodels for black liquor combustion based on continued laboratory fundamental studies. The key tasks to be accomplished were as follows: (1) Complete the development of enhanced furnace models that have the capability to accurately predict carryover, emissions behavior, dust concentrations, gas temperatures, and wall heat fluxes. (2) Validate the enhanced furnace models, so that users can have confidence in the predicted results. (3) Obtain fundamental information on aerosol formation, deposition, and hardening so as to develop the knowledge base needed to relate furnace model outputs to plugging and fouling in the convective sections of the boiler. (4) Facilitate the transfer of codes, black liquid submodels, and fundamental knowledge to the US kraft pulp industry. Volume 3 contains the following appendix sections: Formation and destruction of nitrogen oxides in recovery boilers; Sintering and densification of recovery boiler deposits laboratory data and a rate model; and Experimental data on rates of particulate formation during char bed burning.

  14. Removal of Ca2+ from the Oxygen-Evolving Complex in Photosystem II Has Minimal Effect on the Mn4O5 Core Structure: A Polarized Mn X-ray Absorption Spectroscopy Study

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

    Lohmiller, Thomas; Shelby, Megan L.; Long, Xi; Yachandra, Vittal K.; Yano, Junko

    2015-05-19

    We studied Ca2+ -depleted and Ca2+ -reconstituted spinach photosystem II using polarized X-ray absorption spectroscopy of oriented PS II preparations to investigate the structural and functional role of the Ca2+ ion in the Mn4O5Ca cluster of the oxygen-evolving complex (OEC). Samples were prepared by low pH/citrate treatment as one-dimensionally ordered membrane layers and poised in the Ca2+ -depleted S1 (S1') and S2 (S2') states, the S2'YZ• state, at which point the catalytic cycle of water oxidation is inhibited, and the Ca2+ -reconstituted S1 state. Polarized Mn K-edge XANES and EXAFS spectra exhibit pronounced dichroism. Polarized EXAFS data of all statesmore » of Ca2+ -depleted PS II investigated show only minor changes in distances and orientations of the Mn-Mn vectors compared to the Ca2+ -containing OEC, which may be attributed to some loss of rigidity of the core structure. Thus, removal of the Ca2+ ion does not lead to fundamental distortion or rearrangement of the tetranuclear Mn cluster, which indicates that the Ca2+ ion in the OEC is not critical for structural maintenance of the cluster, at least in the S1 and S2 states, but fulfills a crucial catalytic function in the mechanism of the water oxidation reaction. On the basis of this structural information, reasons for the inhibitory effect of Ca2+ removal are discussed, attributing to the Ca2+ ion a fundamental role in organizing the surrounding (substrate) water framework and in proton-coupled electron transfer to YZ• (D1-Tyr161).« less

  15. Combined Search for the Standard Model Higgs Boson Decaying to bb? Using the D0 Run II Data Set

    SciTech Connect (OSTI)

    Abazov, V. M.; Abbott, B.; Acharya, B. S.; Adams, M.; Adams, T.; Alexeev, G. D.; Alkhazov, G.; Alton, A.; Alverson, G.; Askew, A.; Atkins, S.; Augsten, K.; Avila, C.; Badaud, F.; Bagby, L.; Baldin, B.; Bandurin, D. V.; Banerjee, S.; Barberis, E.; Baringer, P.; Bartlett, J. F.; Bassler, U.; Bazterra, V.; Bean, A.; Begalli, M.; Bellantoni, L.; Beri, S. B.; Bernardi, G.; Bernhard, R.; Bertram, I.; Besanon, M.; Beuselinck, R.; Bhat, P. C.; Bhatia, S.; Bhatnagar, V.; Blazey, G.; Blessing, S.; Bloom, K.; Boehnlein, A.; Boline, D.; Boos, E. E.; Borissov, G.; Bose, T.; Brandt, A.; Brandt, O.; Brock, R.; Bross, A.; Brown, D.; Brown, J.; Bu, X. B.; Buehler, M.; Buescher, V.; Bunichev, V.; Burdin, S.; Buszello, C. P.; Camacho-Prez, E.; Casey, B. C. K.; Castilla-Valdez, H.; Caughron, S.; Chakrabarti, S.; Chakraborty, D.; Chan, K. M.; Chandra, A.; Chapon, E.; Chen, G.; Chevalier-Thry, S.; Cho, D. K.; Cho, S. W.; Choi, S.; Choudhary, B.; Cihangir, S.; Claes, D.; Clutter, J.; Cooke, M.; Cooper, W. E.; Corcoran, M.; Couderc, F.; Cousinou, M.-C.; Croc, A.; Cutts, D.; Das, A.; Davies, G.; de Jong, S. J.; De La Cruz-Burelo, E.; Dliot, F.; Demina, R.; Denisov, D.; Denisov, S. P.; Desai, S.; Deterre, C.; DeVaughan, K.; Diehl, H. T.; Diesburg, M.; Ding, P. F.; Dominguez, A.; Dubey, A.; Dudko, L. V.; Duggan, D.; Duperrin, A.; Dutt, S.; Dyshkant, A.; Eads, M.; Edmunds, D.; Ellison, J.; Elvira, V. D.; Enari, Y.; Evans, H.; Evdokimov, A.; Evdokimov, V. N.; Facini, G.; Feng, L.; Ferbel, T.; Fiedler, F.; Filthaut, F.; Fisher, W.; Fisk, H. E.; Fortner, M.; Fox, H.; Fuess, S.; Garcia-Bellido, A.; Garca-Gonzlez, J. A.; Garca-Guerra, G. A.; Gavrilov, V.; Gay, P.; Geng, W.; Gerbaudo, D.; Gerber, C. E.; Gershtein, Y.; Ginther, G.; Golovanov, G.; Goussiou, A.; Grannis, P. D.; Greder, S.; Greenlee, H.; Grenier, G.; Gris, Ph.; Grivaz, J.-F.; Grohsjean, A.; Grnendahl, S.; Grnewald, M. W.; Guillemin, T.; Gutierrez, G.; Gutierrez, P.; Hagopian, S.; Haley, J.; Han, L.; Harder, K.; Harel, A.; Hauptman, J. M.; Hays, J.; Head, T.; Hebbeker, T.; Hedin, D.; Hegab, H.; Heinson, A. P.; Heintz, U.; Hensel, C.; Heredia De La Cruz, I.; Herner, K.; Hesketh, G.; Hildreth, M. D.; Hirosky, R.; Hoang, T.; Hobbs, J. D.; Hoeneisen, B.; Hogan, J.; Hohlfeld, M.; Howley, I.; Hubacek, Z.; Hynek, V.; Iashvili, I.; Ilchenko, Y.; Illingworth, R.; Ito, A. S.; Jabeen, S.; Jaffr, M.; Jayasinghe, A.; Jeong, M. S.; Jesik, R.; Jiang, P.; Johns, K.; Johnson, E.; Johnson, M.; Jonckheere, A.; Jonsson, P.; Joshi, J.; Jung, A. W.; Juste, A.; Kaadze, K.; Kajfasz, E.; Karmanov, D.; Kasper, P. A.; Katsanos, I.; Kehoe, R.; Kermiche, S.; Khalatyan, N.; Khanov, A.; Kharchilava, A.; Kharzheev, Y. N.; Kiselevich, I.; Kohli, J. M.; Kozelov, A. V.; Kraus, J.; Kulikov, S.; Kumar, A.; Kupco, A.; Kur?a, T.; Kuzmin, V. A.; Lammers, S.; Landsberg, G.; Lebrun, P.; Lee, H. S.; Lee, S. W.; Lee, W. M.; Lei, X.; Lellouch, J.; Li, D.; Li, H.; Li, L.; Li, Q. Z.; Lim, J. K.; Lincoln, D.; Linnemann, J.; Lipaev, V. V.; Lipton, R.; Liu, H.; Liu, Y.; Lobodenko, A.; Lokajicek, M.; Lopes de Sa, R.; Lubatti, H. J.; Luna-Garcia, R.; Lyon, A. L.; Maciel, A. K. A.; Madar, R.; Magaa-Villalba, R.; Malik, S.; Malyshev, V. L.; Maravin, Y.; Martnez-Ortega, J.; McCarthy, R.; McGivern, C. L.; Meijer, M. M.; Melnitchouk, A.; Menezes, D.; Mercadante, P. G.; Merkin, M.; Meyer, A.; Meyer, J.; Miconi, F.; Mondal, N. K.; Mulhearn, M.; Nagy, E.; Naimuddin, M.; Narain, M.; Nayyar, R.; Neal, H. A.; Negret, J. P.; Neustroev, P.; Nguyen, H. T.; Nunnemann, T.; Orduna, J.; Osman, N.; Osta, J.; Padilla, M.; Pal, A.; Parashar, N.; Parihar, V.; Park, S. K.; Partridge, R.; Parua, N.; Patwa, A.; Penning, B.; Perfilov, M.; Peters, Y.; Petridis, K.; Petrillo, G.; Ptroff, P.; Pleier, M.-A.; Podesta-Lerma, P. L. M.; Podstavkov, V. M.; Popov, A. V.; Prewitt, M.; Price, D.; Prokopenko, N.; Qian, J.; Quadt, A.; Quinn, B.; Rangel, M. S.; Ranjan, K.; Ratoff, P. N.; Razumov, I.; Renkel, P.; Ripp-Baudot, I.; Rizatdinova, F.; Rominsky, M.; Ross, A.; Royon, C.; Rubinov, P.; Ruchti, R.; Sajot, G.; Salcido, P.; Snchez-Hernndez, A.; Sanders, M. P.; Santos, A. S.; Savage, G.; Sawyer, L.; Scanlon, T.; Schamberger, R. D.; Scheglov, Y.; Schellman, H.; Schlobohm, S.; Schwanenberger, C.; Schwienhorst, R.; Sekaric, J.; Severini, H.; Shabalina, E.; Shary, V.; Shaw, S.; Shchukin, A. A.; Shivpuri, R. K.; Simak, V.; Skubic, P.; Slattery, P.; Smirnov, D.; Smith, K. J.; Snow, G. R.; Snow, J.; Snyder, S.; Sldner-Rembold, S.; Sonnenschein, L.; Soustruznik, K.; Stark, J.; Stoyanova, D. A.; Strauss, M.; Suter, L.; Svoisky, P.; Takahashi, M.; Titov, M.; Tokmenin, V. V.; Tsai, Y.-T.; Tschann-Grimm, K.; Tsybychev, D.; Tuchming, B.; Tully, C.; Uvarov, L.; Uvarov, S.; Uzunyan, S.; Van Kooten, R.; van Leeuwen, W. M.; Varelas, N.; Varnes, E. W.

    2012-09-20

    We present the results of the combination of searches for the standard model Higgs boson produced in association with a W or Z boson and decaying into bb? using the data sample collected with the D0 detector in pp? collisions at ?s=1.96 TeV at the Fermilab Tevatron Collider. We derive 95% C.L. upper limits on the Higgs boson cross section relative to the standard model prediction in the mass range 100 GeV?MH?150 GeV, and we exclude Higgs bosons with masses smaller than 102 GeV at the 95% C.L. In the mass range 120 GeV?MH?145 GeV, the data exhibit an excess above the background prediction with a global significance of 1.5 standard deviations, consistent with the expectation in the presence of a standard model Higgs boson.

  16. Model-Predictive Cascade Mitigation in Electric Power Systems With Storage and Renewables-Part II: Case-Study

    SciTech Connect (OSTI)

    Almassalkhi, MR; Hiskens, IA

    2015-01-01

    The novel cascade-mitigation scheme developed in Part I of this paper is implemented within a receding-horizon model predictive control (MPC) scheme with a linear controller model. This present paper illustrates the MPC strategy with a case-study that is based on the IEEE RTS-96 network, though with energy storage and renewable generation added. It is shown that the MPC strategy alleviates temperature overloads on transmission lines by rescheduling generation, energy storage, and other network elements, while taking into account ramp-rate limits and network limitations. Resilient performance is achieved despite the use of a simplified linear controller model. The MPC scheme is compared against a base-case that seeks to emulate human operator behavior.

  17. Part II

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

    80 Thursday, No. 251 December 31, 2015 Part II Department of Defense General Services Administration National Aeronautics and Space Administration 48 CFR Chapter 1 Federal Acquisition Regulations; Final Rules VerDate Sep<11>2014 17:22 Dec 30, 2015 Jkt 238001 PO 00000 Frm 00001 Fmt 4717 Sfmt 4717 E:\FR\FM\31DER2.SGM 31DER2 tkelley on DSK3SPTVN1PROD with RULES2 81886 Federal Register / Vol. 80, No. 251 / Thursday, December 31, 2015 / Rules and Regulations DEPARTMENT OF DEFENSE GENERAL

  18. Ii1

    Office of Legacy Management (LM)

    -r Ii1 5uitc 79% 955 L%fan~Plu,S.W.. Worhingm. D.C.200242134, 7117-03.87.cdy.43 23 September 1987 Mr. Andrew Wallo, III, NE-23 Division of Facility & Site Decommissioning Projects U.S. Department of Energy Germantown, Maryland 20545 Dear Mr. Wallo: ELIMINATION RECOMMENDATION -- COLLEGES AND UNIVtRSITIES The attached elimination recommendation was prepared in accordance.)l- flL.o* with your suggestion during our meeting on 22 September, The recommendat:on y0.0-02 includes 26 colleges and

  19. PARS II TRAINING

    Broader source: Energy.gov [DOE]

    PARS II 102 Monthly Updating and Reporting Training Workbook (PARS II Release 1.1), September 13, 2010.

  20. A Bayesian method for characterizing distributed micro-releases: II. inference under model uncertainty with short time-series data.

    SciTech Connect (OSTI)

    Marzouk, Youssef; Fast P. (Lawrence Livermore National Laboratory, Livermore, CA); Kraus, M.; Ray, J. P.

    2006-01-01

    Terrorist attacks using an aerosolized pathogen preparation have gained credibility as a national security concern after the anthrax attacks of 2001. The ability to characterize such attacks, i.e., to estimate the number of people infected, the time of infection, and the average dose received, is important when planning a medical response. We address this question of characterization by formulating a Bayesian inverse problem predicated on a short time-series of diagnosed patients exhibiting symptoms. To be of relevance to response planning, we limit ourselves to 3-5 days of data. In tests performed with anthrax as the pathogen, we find that these data are usually sufficient, especially if the model of the outbreak used in the inverse problem is an accurate one. In some cases the scarcity of data may initially support outbreak characterizations at odds with the true one, but with sufficient data the correct inferences are recovered; in other words, the inverse problem posed and its solution methodology are consistent. We also explore the effect of model error-situations for which the model used in the inverse problem is only a partially accurate representation of the outbreak; here, the model predictions and the observations differ by more than a random noise. We find that while there is a consistent discrepancy between the inferred and the true characterizations, they are also close enough to be of relevance when planning a response.

  1. Atomic structure of the sweet-tasting protein thaumatin I at pH 8.0 reveals the large disulfide-rich region in domain II to be sensitive to a pH change

    SciTech Connect (OSTI)

    Masuda, Tetsuya; Ohta, Keisuke; Mikami, Bunzo; Kitabatake, Naofumi; Tani, Fumito

    2012-03-02

    Highlights: Black-Right-Pointing-Pointer Structure of a recombinant thaumatin at pH 8.0 determined at a resolution of 1.0 A. Black-Right-Pointing-Pointer Substantial fluctuations of a loop in domain II was found in the structure at pH 8.0. Black-Right-Pointing-Pointer B-factors for Lys137, Lys163, and Lys187 were significantly affected by pH change. Black-Right-Pointing-Pointer An increase in mobility might play an important role in the heat-induced aggregation. -- Abstract: Thaumatin, an intensely sweet-tasting plant protein, elicits a sweet taste at 50 nM. Although the sweetness remains when thaumatin is heated at 80 Degree-Sign C for 4 h under acid conditions, it rapidly declines when heating at a pH above 6.5. To clarify the structural difference at high pH, the atomic structure of a recombinant thaumatin I at pH 8.0 was determined at a resolution of 1.0 A. Comparison to the crystal structure of thaumatin at pH 7.3 and 7.0 revealed the root-mean square deviation value of a C{alpha} atom to be substantially greater in the large disulfide-rich region of domain II, especially residues 154-164, suggesting that a loop region in domain II to be affected by solvent conditions. Furthermore, B-factors of Lys137, Lys163, and Lys187 were significantly affected by pH change, suggesting that a striking increase in the mobility of these lysine residues, which could facilitate a reaction with a free sulfhydryl residue produced via the {beta}-elimination of disulfide bonds by heating at a pH above 7.0. The increase in mobility of lysine residues as well as a loop region in domain II might play an important role in the heat-induced aggregation of thaumatin above pH 7.0.

  2. MULTI-WAVELENGTH EMISSION FROM THE FERMI BUBBLE. II. SECONDARY ELECTRONS AND THE HADRONIC MODEL OF THE BUBBLE

    SciTech Connect (OSTI)

    Cheng, K.-S.; Chernyshov, D. O.; Dogiel, V. A.; Ko, C.-M.

    2015-01-20

    We analyze the origin of the gamma-ray flux from the Fermi Bubbles (FBs) in the framework of the hadronic model in which gamma-rays are produced by collisions of relativistic protons with the protons of the background plasma in the Galactic halo. It is assumed in this model that the observed radio emission from the FBs is due to synchrotron radiation of secondary electrons produced by pp collisions. However, if these electrons lose their energy through synchrotron and inverse-Compton emission, the spectrum of secondary electrons will be too soft, and an additional arbitrary component of the primary electrons will be necessary in order to reproduce the radio data. Thus, a mixture of the hadronic and leptonic models is required for the observed radio flux. It was shown that if the spectrum of primary electrons is ∝E{sub e}{sup −2}, the permitted range of the magnetic field strength is within the 2-7 μG region. The fraction of gamma-rays produced by pp collisions can reach about 80% of the total gamma-ray flux from the FBs. If the magnetic field is <2 μG or >7 μG the model is unable to reproduce the data. Alternatively, the electrons in the FBs may lose their energy through adiabatic energy losses if there is a strong plasma outflow in the GC. Then, the pure hadronic model is able to reproduce characteristics of the radio and gamma-ray flux from the FBs. However, in this case the required magnetic field strength in the FBs and the power of CR sources are much higher than those following from observations.

  3. Health effects model for nuclear power plant accident consequence analysis. Part I. Introduction, integration, and summary. Part II. Scientific basis for health effects models

    SciTech Connect (OSTI)

    Evans, J.S.; Moeller, D.W.; Cooper, D.W.

    1985-07-01

    Analysis of the radiological health effects of nuclear power plant accidents requires models for predicting early health effects, cancers and benign thyroid nodules, and genetic effects. Since the publication of the Reactor Safety Study, additional information on radiological health effects has become available. This report summarizes the efforts of a program designed to provide revised health effects models for nuclear power plant accident consequence modeling. The new models for early effects address four causes of mortality and nine categories of morbidity. The models for early effects are based upon two parameter Weibull functions. They permit evaluation of the influence of dose protraction and address the issue of variation in radiosensitivity among the population. The piecewise-linear dose-response models used in the Reactor Safety Study to predict cancers and thyroid nodules have been replaced by linear and linear-quadratic models. The new models reflect the most recently reported results of the follow-up of the survivors of the bombings of Hiroshima and Nagasaki and permit analysis of both morbidity and mortality. The new models for genetic effects allow prediction of genetic risks in each of the first five generations after an accident and include information on the relative severity of various classes of genetic effects. The uncertainty in modeloling radiological health risks is addressed by providing central, upper, and lower estimates of risks. An approach is outlined for summarizing the health consequences of nuclear power plant accidents. 298 refs., 9 figs., 49 tabs.

  4. Modelled Black Carbon Radiative Forcing and Atmospheric Lifetime in AeroCom Phase II Constrained by Aircraft Observations

    SciTech Connect (OSTI)

    Samset, B. H.; Myhre, G.; Herber, Andreas; Kondo, Yutaka; Li, Shao-Meng; Moteki, N.; Koike, Makoto; Oshima, N.; Schwarz, Joshua P.; Balkanski, Y.; Bauer, S.; Bellouin, N.; Berntsen, T.; Bian, Huisheng; Chin, M.; Diehl, Thomas; Easter, Richard C.; Ghan, Steven J.; Iversen, T.; Kirkevag, A.; Lamarque, Jean-Francois; Lin, Guang; Liu, Xiaohong; Penner, Joyce E.; Schulz, M.; Seland, O.; Skeie, R. B.; Stier, P.; Takemura, T.; Tsigaridis, Kostas; Zhang, Kai

    2014-11-27

    Black carbon (BC) aerosols absorb solar radiation, and are generally held to exacerbate global warming through exerting a positive radiative forcing1. However, the total contribution of BC to the ongoing changes in global climate is presently under debate2-8. Both anthropogenic BC emissions and the resulting spatial and temporal distribution of BC concentration are highly uncertain2,9. In particular, long range transport and processes affecting BC atmospheric lifetime are poorly understood, leading to large estimated uncertainty in BC concentration at high altitudes and far from emission sources10. These uncertainties limit our ability to quantify both the historical, present and future anthropogenic climate impact of BC. Here we compare vertical profiles of BC concentration from four recent aircraft measurement campaigns with 13 state of the art aerosol models, and show that recent assessments may have overestimated present day BC radiative forcing. Further, an atmospheric lifetime of BC of less than 5 days is shown to be essential for reproducing observations in transport dominated remote regions. Adjusting model results to measurements in remote regions, and at high altitudes, leads to a 25% reduction in the multi-model median direct BC forcing from fossil fuel and biofuel burning over the industrial era.

  5. Modeling Improvements for Air Source Heat Pumps using Different Expansion Devices at Varied Charge Levels Part II

    SciTech Connect (OSTI)

    Shen, Bo [ORNL

    2011-01-01

    This paper describes steady-state performance simulations performed on a 3-ton R-22 split heat pump in heating mode. In total, 150 steady-state points were simulated, which covers refrigerant charge levels from 70 % to 130% relative to the nominal value, the outdoor temperatures at 17 F (-8.3 C), 35 F (1.7 C) and 47 F (8.3 C), indoor air flow rates from 60% to 150% of the rated air flow rate, and two types of expansion devices (fixed orifice and thermostatic expansion valve). A charge tuning method, which is to calibrate the charge inventory model based on measurements at two operation conditions, was applied and shown to improve the system simulation accuracy significantly in an extensive range of charge levels. In addition, we discuss the effects of suction line accumulator in modeling a heat pump system using either a fixed orifice or thermal expansion valve. Last, we identify the issue of refrigerant mass flow mal-distribution at low charge levels and propose an improved modeling approach.

  6. Analytical modeling and structural response of a stretched-membrane reflective module

    SciTech Connect (OSTI)

    Murphy, L.M.; Sallis, D.V.

    1984-06-01

    The optical and structural load deformation response behavior of a uniform pressure-loaded stretched-membrane reflective module subject to nonaxisymmetric support constraints is studied in this report. To aid in the understanding of this behavior, an idealized analytical model is developed and implemented and predictions are compared with predictions based on the detailed structural analysis code NASTRAN. Single structural membrane reflector modules are studied in this analysis. In particular, the interaction of the frame-membrane combination and variations in membrane pressure loading and tension are studied in detail. Variations in the resulting lateral shear load on the frame, frame lateral support, and frame twist as a function of distance between the supports are described as are the resulting optical effects. Results indicate the need to consider the coupled deformation problem as the lateral frame deformations are amplified by increasing the membrane tension. The importance of accurately considering the effects of different membrane attachment approaches is also demonstrated.

  7. Structure of the Kinase Domain of CaMKII and Modeling the Holoenzyme

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

    Structure of the Kinase Domain of CaMKII and Modeling the Holoenzyme Print The rate and intensity of calcium (Ca2+) currents that oscillate through the plasma membrane around a cell affect such diverse phenomena as fertilization, the cardiac rhythm, and even the formation of memories. How does the cell sense these digital oscillations and transduce them into a cellular signal, such as changes in phosphorylation (addition of a phosphate group to a protein) or gene transcription? A group from the

  8. Structure of the Kinase Domain of CaMKII and Modeling the Holoenzyme

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

    Structure of the Kinase Domain of CaMKII and Modeling the Holoenzyme Print The rate and intensity of calcium (Ca2+) currents that oscillate through the plasma membrane around a cell affect such diverse phenomena as fertilization, the cardiac rhythm, and even the formation of memories. How does the cell sense these digital oscillations and transduce them into a cellular signal, such as changes in phosphorylation (addition of a phosphate group to a protein) or gene transcription? A group from the

  9. Multiscale modeling of thermal conductivity of high burnup structures in UO2 fuels

    SciTech Connect (OSTI)

    Bai, Xian -Ming; Tonks, Michael R.; Zhang, Yongfeng; Hales, Jason D.

    2015-12-22

    The high burnup structure forming at the rim region in UO2 based nuclear fuel pellets has interesting physical properties such as improved thermal conductivity, even though it contains a high density of grain boundaries and micron-size gas bubbles. To understand this counterintuitive phenomenon, mesoscale heat conduction simulations with inputs from atomistic simulations and experiments were conducted to study the thermal conductivities of a small-grain high burnup microstructure and two large-grain unrestructured microstructures. We concluded that the phonon scattering effects caused by small point defects such as dispersed Xe atoms in the grain interior must be included in order to correctly predict the thermal transport properties of these microstructures. In extreme cases, even a small concentration of dispersed Xe atoms such as 10-5 can result in a lower thermal conductivity in the large-grain unrestructured microstructures than in the small-grain high burnup structure. The high-density grain boundaries in a high burnup structure act as defect sinks and can reduce the concentration of point defects in its grain interior and improve its thermal conductivity in comparison with its large-grain counterparts. Furthermore, an analytical model was developed to describe the thermal conductivity at different concentrations of dispersed Xe, bubble porosities, and grain sizes. Upon calibration, the model is robust and agrees well with independent heat conduction modeling over a wide range of microstructural parameters.

  10. Multiscale modeling of thermal conductivity of high burnup structures in UO2 fuels

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

    Bai, Xian -Ming; Tonks, Michael R.; Zhang, Yongfeng; Hales, Jason D.

    2015-12-22

    The high burnup structure forming at the rim region in UO2 based nuclear fuel pellets has interesting physical properties such as improved thermal conductivity, even though it contains a high density of grain boundaries and micron-size gas bubbles. To understand this counterintuitive phenomenon, mesoscale heat conduction simulations with inputs from atomistic simulations and experiments were conducted to study the thermal conductivities of a small-grain high burnup microstructure and two large-grain unrestructured microstructures. We concluded that the phonon scattering effects caused by small point defects such as dispersed Xe atoms in the grain interior must be included in order to correctlymore » predict the thermal transport properties of these microstructures. In extreme cases, even a small concentration of dispersed Xe atoms such as 10-5 can result in a lower thermal conductivity in the large-grain unrestructured microstructures than in the small-grain high burnup structure. The high-density grain boundaries in a high burnup structure act as defect sinks and can reduce the concentration of point defects in its grain interior and improve its thermal conductivity in comparison with its large-grain counterparts. Furthermore, an analytical model was developed to describe the thermal conductivity at different concentrations of dispersed Xe, bubble porosities, and grain sizes. Upon calibration, the model is robust and agrees well with independent heat conduction modeling over a wide range of microstructural parameters.« less

  11. Pipelines subject to slow landslide movements: Structural modeling vs field measurement

    SciTech Connect (OSTI)

    Bruschi, R.; Glavina, S.; Spinazze, M.; Tomassini, D.; Bonanni, S.; Cuscuna, S.

    1996-12-01

    In recent years finite element techniques have been increasingly used to investigate the behavior of buried pipelines subject to soil movements. The use of these tools provides a rational basis for the definition of minimum wall thickness requirements in landslide crossings. Furthermore the design of mitigation measures or monitoring systems which control the development of undesirable strains in the pipe wall over time, requires a detailed structural modeling. The scope of this paper is to discuss the use of dedicated structural modeling with relevant calibration to field measurements. The strain measurements used were regularly gathered from pipe sections, in two different sites over a period of time long enough to record changes of axial strain due to soil movement. Detailed structural modeling of pipeline layout in both sites and for operating conditions, is applied. Numerical simulations show the influence of the distribution of soil movement acting on the pipeline with regards to the state of strain which can be developed in certain locations. The role of soil nature and direction of relative movements in the definition of loads transferred to the pipeline, is also discussed.

  12. A Non-Electrostatic Surface Complexation Approach to Modeling Radionuclide Migration at the Nevada Test Site: II. Aluminosilicates

    SciTech Connect (OSTI)

    Zavarin, M; Bruton, C J

    2004-12-16

    Reliable quantitative prediction of contaminant transport in subsurface environments is critical to evaluating the risks associated with radionuclide migration. As part of the Underground Test Area (UGTA) program, radionuclide transport away from selected underground nuclear tests conducted in the saturated zone at the Nevada Test Site (NTS) is being examined. In the near-field environment, reactive transport simulations must account for changes in water chemistry and mineralogy as a function of time and their effect on radionuclide migration. Unlike the Kd approach, surface complexation reactions, in conjunction with ion exchange and precipitation, can be used to describe radionuclide reactive transport as a function of changing environmental conditions. They provide a more robust basis for describing radionuclide retardation in geochemically dynamic environments. In a companion report (Zavarin and Bruton, 2004), a database of radionuclide surface complexation reactions for calcite and iron oxide minerals was developed. In this report, a second set of reactions is developed: surface complexation (SC) and ion exchange (IE) to aluminosilicate minerals. The most simplified surface complexation model, the one-site non-electrostatic model (NEM), and the Vanselow IE model were used to fit a large number of published sorption data and a reaction constant database was developed. Surface complexation of Am(III), Eu(III), Np(V), Pu(IV), Pu(V), and U(VI) to aluminum oxide, silica, and aluminosilicate minerals was modeled using a generalized approach in which surface complexation to aluminosilicate >SiOH or >AlOH reactive sites was considered equivalent to the reactivity of aluminum oxide and silica reactive sites. Ion exchange was allowed to be mineral-dependent. The generalized NEM approach, in conjunction with Vanselow IE, was able to fit most published sorption data well. Fitting results indicate that surface complexation will dominate over ion exchange at pH >7 for the

  13. Modeling laser-induced periodic surface structures: Finite-difference time-domain feedback simulations

    SciTech Connect (OSTI)

    Skolski, J. Z. P. Vincenc Obona, J.; Römer, G. R. B. E.; Huis in 't Veld, A. J.

    2014-03-14

    A model predicting the formation of laser-induced periodic surface structures (LIPSSs) is presented. That is, the finite-difference time domain method is used to study the interaction of electromagnetic fields with rough surfaces. In this approach, the rough surface is modified by “ablation after each laser pulse,” according to the absorbed energy profile, in order to account for inter-pulse feedback mechanisms. LIPSSs with a periodicity significantly smaller than the laser wavelength are found to “grow” either parallel or orthogonal to the laser polarization. The change in orientation and periodicity follow from the model. LIPSSs with a periodicity larger than the wavelength of the laser radiation and complex superimposed LIPSS patterns are also predicted by the model.

  14. Nonlinear waves and coherent structures in the quantum single-wave model

    SciTech Connect (OSTI)

    Tzenov, Stephan I. [Department of Physics, Lancaster University, Lancaster LA1 4YB (United Kingdom); Marinov, Kiril B. [ASTeC, STFC Daresbury Laboratory, Keckwick Lane, Daresbury WA4 4AD (United Kingdom)

    2011-10-15

    Starting from the von Neumann-Maxwell equations for the Wigner quasi-probability distribution and for the self-consistent electric field, the quantum analog of the classical single-wave model has been derived. The linear stability of the quantum single-wave model has been studied, and periodic in time patterns have been found both analytically and numerically. In addition, some features of quantum chaos have been detected in the unstable region in parameter space. Further, a class of standing-wave solutions of the quantum single-wave model has also been found, which have been observed to behave as stable solitary-wave structures. The analytical results have been finally compared to the exact system dynamics obtained by solving the corresponding equations in Schrodinger representation numerically.

  15. Validation of New Process Models for Large Injection-Molded Long-Fiber Thermoplastic Composite Structures

    SciTech Connect (OSTI)

    Nguyen, Ba Nghiep; Jin, Xiaoshi; Wang, Jin; Kunc, Vlastimil; Tucker III, Charles L.

    2012-02-23

    This report describes the work conducted under the CRADA Nr. PNNL/304 between Battelle PNNL and Autodesk whose objective is to validate the new process models developed under the previous CRADA for large injection-molded LFT composite structures. To this end, the ARD-RSC and fiber length attrition models implemented in the 2013 research version of Moldflow was used to simulate the injection molding of 600-mm x 600-mm x 3-mm plaques from 40% glass/polypropylene (Dow Chemical DLGF9411.00) and 40% glass/polyamide 6,6 (DuPont Zytel 75LG40HSL BK031) materials. The injection molding was performed by Injection Technologies, Inc. at Windsor, Ontario (under a subcontract by Oak Ridge National Laboratory, ORNL) using the mold offered by the Automotive Composite Consortium (ACC). Two fill speeds under the same back pressure were used to produce plaques under slow-fill and fast-fill conditions. Also, two gating options were used to achieve the following desired flow patterns: flows in edge-gated plaques and in center-gated plaques. After molding, ORNL performed measurements of fiber orientation and length distributions for process model validations. The structure of this report is as follows. After the Introduction (Section 1), Section 2 provides a summary of the ARD-RSC and fiber length attrition models. A summary of model implementations in the latest research version of Moldflow is given in Section 3. Section 4 provides the key processing conditions and parameters for molding of the ACC plaques. The validations of the ARD-RSC and fiber length attrition models are presented and discussed in Section 5. The conclusions will be drawn in Section 6.

  16. Role of amyloids in type II diabetes

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

    July » Role of amyloids in type II diabetes Role of amyloids in type II diabetes A collaboration between Los Alamos, Yale University, and Worcester Polytechnic Institute published research that sheds light on pathological properties of amyloids identified in type II diabetes. July 6, 2016 Schematic of human amyloid (blue) partially removing a lipid bilayer (model membrane) on a solid support. Schematic of human amyloid (blue) partially removing a lipid bilayer (model membrane) on a solid

  17. A magnetohydrodynamic model of the M87 jet. II. Self-consistent quad-shock jet model for optical relativistic motions and particle acceleration

    SciTech Connect (OSTI)

    Nakamura, Masanori

    2014-04-20

    We describe a new paradigm for understanding both relativistic motions and particle acceleration in the M87 jet: a magnetically dominated relativistic flow that naturally produces four relativistic magnetohydrodynamic (MHD) shocks (forward/reverse fast and slow modes). We apply this model to a set of optical super- and subluminal motions discovered by Biretta and coworkers with the Hubble Space Telescope during 1994-1998. The model concept consists of ejection of a single relativistic Poynting jet, which possesses a coherent helical (poloidal + toroidal) magnetic component, at the remarkably flaring point HST-1. We are able to reproduce quantitatively proper motions of components seen in the optical observations of HST-1 with the same model we used previously to describe similar features in radio very long baseline interferometry observations in 2005-2006. This indicates that the quad relativistic MHD shock model can be applied generally to recurring pairs of super/subluminal knots ejected from the upstream edge of the HST-1 complex as observed from radio to optical wavelengths, with forward/reverse fast-mode MHD shocks then responsible for observed moving features. Moreover, we identify such intrinsic properties as the shock compression ratio, degree of magnetization, and magnetic obliquity and show that they are suitable to mediate diffusive shock acceleration of relativistic particles via the first-order Fermi process. We suggest that relativistic MHD shocks in Poynting-flux-dominated helical jets may play a role in explaining observed emission and proper motions in many active galactic nuclei.

  18. 8th Annual Glycoscience Symposium: Integrating Models of Plant Cell Wall Structure, Biosynthesis and Assembly

    SciTech Connect (OSTI)

    Azadi, Paratoo

    2015-09-24

    The Complex Carbohydrate Research Center (CCRC) of the University of Georgia holds a symposium yearly that highlights a broad range of carbohydrate research topics. The 8th Annual Georgia Glycoscience Symposium entitled “Integrating Models of Plant Cell Wall Structure, Biosynthesis and Assembly” was held on April 7, 2014 at the CCRC. The focus of symposium was on the role of glycans in plant cell wall structure and synthesis. The goal was to have world leaders in conjunction with graduate students, postdoctoral fellows and research scientists to propose the newest plant cell wall models. The symposium program closely followed the DOE’s mission and was specifically designed to highlight chemical and biochemical structures and processes important for the formation and modification of renewable plant cell walls which serve as the basis for biomaterial and biofuels. The symposium was attended by both senior investigators in the field as well as students including a total attendance of 103, which included 80 faculty/research scientists, 11 graduate students and 12 Postdoctoral students.

  19. Influence of the plasma environment on atomic structure using an ion-sphere model

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

    Belkhiri, Madeny Jean; Fontes, Christopher John; Poirier, Michel

    2015-09-03

    Plasma environment effects on atomic structure are analyzed using various atomic structure codes. To monitor the effect of high free-electron density or low temperatures, Fermi-Dirac and Maxwell-Boltzmann statistics are compared. After a discussion of the implementation of the Fermi-Dirac approach within the ion-sphere model, several applications are considered. In order to check the consistency of the modifications brought here to extant codes, calculations have been performed using the Los Alamos Cowan Atomic Structure (cats) code in its Hartree-Fock or Hartree-Fock-Slater form and the parametric potential Flexible Atomic Code (fac). The ground-state energy shifts due to the plasma effects for themore » six most ionized aluminum ions have been calculated using the fac and cats codes and fairly agree. For the intercombination resonance line in Fe22+, the plasma effect within the uniform electron gas model results in a positive shift that agrees with the MCDF value of B. Saha et al.« less

  20. Influence of the plasma environment on atomic structure using an ion-sphere model

    SciTech Connect (OSTI)

    Belkhiri, Madeny Jean; Fontes, Christopher John; Poirier, Michel

    2015-09-03

    Plasma environment effects on atomic structure are analyzed using various atomic structure codes. To monitor the effect of high free-electron density or low temperatures, Fermi-Dirac and Maxwell-Boltzmann statistics are compared. After a discussion of the implementation of the Fermi-Dirac approach within the ion-sphere model, several applications are considered. In order to check the consistency of the modifications brought here to extant codes, calculations have been performed using the Los Alamos Cowan Atomic Structure (cats) code in its Hartree-Fock or Hartree-Fock-Slater form and the parametric potential Flexible Atomic Code (fac). The ground-state energy shifts due to the plasma effects for the six most ionized aluminum ions have been calculated using the fac and cats codes and fairly agree. For the intercombination resonance line in Fe22+, the plasma effect within the uniform electron gas model results in a positive shift that agrees with the MCDF value of B. Saha et al.

  1. Fluid-Structure Interaction Modeling of High-Aspect Ratio Nuclear Fuel Plates Using COMSOL

    SciTech Connect (OSTI)

    Curtis, Franklin G [ORNL] [ORNL; Ekici, Kivanc [ORNL] [ORNL; Freels, James D [ORNL] [ORNL

    2013-01-01

    The High Flux Isotope Reactor at the Oak Ridge National Lab is in the research stage of converting its fuel from high-enriched uranium to low-enriched uranium. Due to different physical properties of the new fuel and changes to the internal fuel plate design, the current safety basis must be re-evaluated through rigorous computational analyses. One of the areas being explored is the fluid-structure interaction phenomenon due to the interaction of thin fuel plates (50 mils thickness) and the cooling fluid (water). Detailed computational fluid dynamics and fluid-structure interaction simulations have only recently become feasible due to improved numerical algorithms and advancements in computing technology. For many reasons including the already built-in fluid-structure interaction module, COMSOL has been chosen for this complex problem. COMSOL's ability to solve multiphysics problems using a fully-coupled and implicit solution algorithm is crucial in obtaining a stable and accurate solution. Our initial findings show that COMSOL can accurately model such problems due to its ability to closely couple the fluid dynamics and the structural dynamics problems.

  2. CPUF - a chemical-structure-based polyurethane foam decomposition and foam response model.

    SciTech Connect (OSTI)

    Fletcher, Thomas H. (Brigham Young University, Provo, UT); Thompson, Kyle Richard; Erickson, Kenneth L.; Dowding, Kevin J.; Clayton, Daniel (Brigham Young University, Provo, UT); Chu, Tze Yao; Hobbs, Michael L.; Borek, Theodore Thaddeus III

    2003-07-01

    A Chemical-structure-based PolyUrethane Foam (CPUF) decomposition model has been developed to predict the fire-induced response of rigid, closed-cell polyurethane foam-filled systems. The model, developed for the B-61 and W-80 fireset foam, is based on a cascade of bondbreaking reactions that produce CO2. Percolation theory is used to dynamically quantify polymer fragment populations of the thermally degrading foam. The partition between condensed-phase polymer fragments and gas-phase polymer fragments (i.e. vapor-liquid split) was determined using a vapor-liquid equilibrium model. The CPUF decomposition model was implemented into the finite element (FE) heat conduction codes COYOTE and CALORE, which support chemical kinetics and enclosure radiation. Elements were removed from the computational domain when the calculated solid mass fractions within the individual finite element decrease below a set criterion. Element removal, referred to as ?element death,? creates a radiation enclosure (assumed to be non-participating) as well as a decomposition front, which separates the condensed-phase encapsulant from the gas-filled enclosure. All of the chemistry parameters as well as thermophysical properties for the CPUF model were obtained from small-scale laboratory experiments. The CPUF model was evaluated by comparing predictions to measurements. The validation experiments included several thermogravimetric experiments at pressures ranging from ambient pressure to 30 bars. Larger, component-scale experiments were also used to validate the foam response model. The effects of heat flux, bulk density, orientation, embedded components, confinement and pressure were measured and compared to model predictions. Uncertainties in the model results were evaluated using a mean value approach. The measured mass loss in the TGA experiments and the measured location of the decomposition front were within the 95% prediction limit determined using the CPUF model for all of the

  3. Monte Carlo analysis of critical phenomenon of the Ising model on memory stabilizer structures

    SciTech Connect (OSTI)

    Viteri, C. Ricardo; Tomita, Yu; Brown, Kenneth R.

    2009-10-15

    We calculate the critical temperature of the Ising model on a set of graphs representing a concatenated three-bit error-correction code. The graphs are derived from the stabilizer formalism used in quantum error correction. The stabilizer for a subspace is defined as the group of Pauli operators whose eigenvalues are +1 on the subspace. The group can be generated by a subset of operators in the stabilizer, and the choice of generators determines the structure of the graph. The Wolff algorithm, together with the histogram method and finite-size scaling, is used to calculate both the critical temperature and the critical exponents of each structure. The simulations show that the choice of stabilizer generators, both the number and the geometry, has a large effect on the critical temperature.

  4. Durability-Based Design Guide for an Automotive Structural Composite: Part 2. Background Data and Models

    SciTech Connect (OSTI)

    Corum, J.M.; Battiste, R.L.; Brinkman, C.R.; Ren, W.; Ruggles, M.B.; Weitsman, Y.J.; Yahr, G.T.

    1998-02-01

    This background report is a companion to the document entitled ''Durability-Based Design Criteria for an Automotive Structural Composite: Part 1. Design Rules'' (ORNL-6930). The rules and the supporting material characterization and modeling efforts described here are the result of a U.S. Department of Energy Advanced Automotive Materials project entitled ''Durability of Lightweight Composite Structures.'' The overall goal of the project is to develop experimentally based, durability-driven design guidelines for automotive structural composites. The project is closely coordinated with the Automotive Composites Consortium (ACC). The initial reference material addressed by the rules and this background report was chosen and supplied by ACC. The material is a structural reaction injection-molded isocyanurate (urethane), reinforced with continuous-strand, swirl-mat, E-glass fibers. This report consists of 16 position papers, each summarizing the observations and results of a key area of investigation carried out to provide the basis for the durability-based design guide. The durability issues addressed include the effects of cyclic and sustained loadings, temperature, automotive fluids, vibrations, and low-energy impacts (e.g., tool drops and roadway kickups) on deformation, strength, and stiffness. The position papers cover these durability issues. Topics include (1) tensile, compressive, shear, and flexural properties; (2) creep and creep rupture; (3) cyclic fatigue; (4) the effects of temperature, environment, and prior loadings; (5) a multiaxial strength criterion; (6) impact damage and damage tolerance design; (7) stress concentrations; (8) a damage-based predictive model for time-dependent deformations; (9) confirmatory subscale component tests; and (10) damage development and growth observations.

  5. PARS II TRAINING

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

    13, 2010 (V1.1) PARS II 102 Monthly Updating and Reporting i Project Assessment and Reporting System PARS II 102 Monthly Updating and Reporting Training Workbook (PARS II Release ...

  6. VEGFR tyrosine kinase inhibitor II (VRI) induced vascular insufficiency in zebrafish as a model for studying vascular toxicity and vascular preservation

    SciTech Connect (OSTI)

    Li, Shang; Dang, Yuan Ye; Oi Lam Che, Ginny; Kwan, Yiu Wa; Chan, Shun Wan; Leung, George Pak Heng; Lee, Simon Ming Yuen; Hoi, Maggie Pui Man

    2014-11-01

    In ischemic disorders such as chronic wounds and myocardial ischemia, there is inadequate tissue perfusion due to vascular insufficiency. Besides, it has been observed that prolonged use of anti-angiogenic agents in cancer therapy produces cardiovascular toxicity caused by impaired vessel integrity and regeneration. In the present study, we used VEGFR tyrosine kinase inhibitor II (VRI) to chemically induce vascular insufficiency in zebrafish in vivo and human umbilical vein endothelial cells (HUVEC) in vitro to further study the mechanisms of vascular morphogenesis in these pathological conditions. We also explored the possibility of treating vascular insufficiency by enhancing vascular regeneration and repair with pharmacological intervention. We observed that pretreatment of VRI induced blood vessel loss in developing zebrafish by inhibiting angiogenesis and increasing endothelial cell apoptosis, accompanied by down-regulation of kdr, kdrl and flt-1 genes expression. The VRI-induced blood vessel loss in zebrafish could be restored by post-treatment of calycosin, a cardiovascular protective isoflavone. Similarly, VRI induced cytotoxicity and apoptosis in HUVEC which could be rescued by calycosin post-treatment. Further investigation of the underlying mechanisms showed that the PI3K/AKT/Bad cell survival pathway was a main contributor of the vascular regenerative effect of calycosin. These findings indicated that the cardiovascular toxicity in anti-angiogenic therapy was mainly caused by insufficient endothelial cell survival, suggesting its essential role in vascular integrity, repair and regeneration. In addition, we showed that VRI-induced blood vessel loss in zebrafish represented a simple and effective in vivo model for studying vascular insufficiency and evaluating cancer drug vascular toxicities. - Highlights: • In vivo VRI model • Rescue effects of calycosin • Calycosin EC survival pathways.

  7. Addendum for the Phase II Groundwater Flow Model of Corrective Action Unit 98: Frenchman Flat, NevadaTest Site, Nye County, Nevada, Revision 0 (page changes)

    SciTech Connect (OSTI)

    John McCord

    2007-05-01

    This document, which makes changes to Phase II Groundwater Flow Model of Corrective Action Unit 98: Frenchman Flat, Nevada Test Site, Nye County, Nevada, S-N/99205--074, Revision 0 (May 2006) was prepared to address review comments on this final document provided by the Nevada Division of Environmental Protection (NDEP) in a letter dated June 20, 2006. The document includes revised pages that address NDEP review comments and comments from other document users. Change bars are included on these pages to identify where the text was revised. In addition to the revised pages, the following clarifications are made: Section 6.0 Conceptual Model Uncertainty Analyses. Please note that in this section figures showing the observed versus simulated well head (Figures 6-1, 6-5, 6-7, 6-16, 6-28, 6-30, 6-32, 6-34, 6-37, 6-42, 6-47, 6-52, 6-57, 6-62, 6-71, and 6-86) have a vertical break in scale on the y axis. Section 7.0 Parameter Sensitivity Analysis. In Section 7.2, the parameter perturbation analysis defines two components of the objective function PHI. These two components include the WELL component that represents the head portion of the objective function as measured in wells and the FLUX component that represents the lateral boundary flux portion of the objective function. In the text and figures in Section 7.2, the phrases well portion of the objective function and head portion of the objective function are used interchangeably in discussions of the WELL component of the objective function.

  8. ARM - RHUBC II Instruments

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

    Instruments Related Links RHUBC-II Home RHUBC Home ARM Field Campaigns Home ARM Data Discovery Browse Data Deployment Instruments Science Team RHUBC-II Wiki Site Tour News RHUBC-II Backgrounder (PDF, 300K) News & Press Images Experiment Planning RHUBC-II Proposal Abstract Science Plan (PDF, 267KB) Science Objectives Contacts Eli Mlawer, Principal Investigator Dave Turner, Principal Investigator RHUBC II Instruments RHUBC-II Instruments - Cerro Toco, Chile Guest Instruments Instrument

  9. Dynamic materials testing and constitutive modeling of structural sheet steel for automotive applications. Final progress report

    SciTech Connect (OSTI)

    Cady, C.M.; Chen, S.R.; Gray, G.T. III

    1996-08-23

    The objective of this study was to characterize the dynamic mechanical properties of four different structural sheet steels used in automobile manufacture. The analysis of a drawing quality, special killed (DQSK) mild steel; high strength, low alloy (HSLA) steel; interstitial free (IF); and a high strength steel (M-190) have been completed. In addition to the true stress-true strain data, coefficients for the Johnson-Cook, Zerilli-Armstrong, and Mechanical Threshold Stress constitutive models have been determined from the mechanical test results at various strain rates and temperatures and are summarized. Compression, tensile, and biaxial bulge tests and low (below 0.1/s) strain rate tests were completed for all four steels. From these test results it was determined to proceed with the material modeling optimization using the through thickness compression results. Compression tests at higher strain rates and temperatures were also conducted and analyzed for all the steels. Constitutive model fits were generated from the experimental data. This report provides a compilation of information generated from mechanical tests, the fitting parameters for each of the constitutive models, and an index and description of data files.

  10. Structure of intermediate shocks in collisionless anisotropic Hall-magnetohydrodynamics plasma models

    SciTech Connect (OSTI)

    Snchez-Arriaga, G.

    2013-10-15

    The existence of discontinuities within the double-adiabatic Hall-magnetohydrodynamics (MHD) model is discussed. These solutions are transitional layers where some of the plasma properties change from one equilibrium state to another. Under the assumption of traveling wave solutions with velocity C and propagation angle ? with respect to the ambient magnetic field, the Hall-MHD model reduces to a dynamical system and the waves are heteroclinic orbits joining two different fixed points. The analysis of the fixed points rules out the existence of rotational discontinuities. Simple considerations about the Hamiltonian nature of the system show that, unlike dissipative models, the intermediate shock waves are organized in branches in parameter space, i.e., they occur if a given relationship between ? and C is satisfied. Electron-polarized (ion-polarized) shock waves exhibit, in addition to a reversal of the magnetic field component tangential to the shock front, a maximum (minimum) of the magnetic field amplitude. The jumps of the magnetic field and the relative specific volume between the downstream and the upstream states as a function of the plasma properties are presented. The organization in parameter space of localized structures including in the model the influence of finite Larmor radius is discussed.

  11. Synthesis and Structural Features of [4,4'-Diisopropoxyester-2,2'-bipyridine], [Dichloro(4,4'-diisopropoxyester-2,2'-bi-pyridine)-platinum(ii)] and Its Dichloromethane Solvated Pseudo-Polymorph: Versatile Supramolecular Interactions

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

    Browning, Charles; Nesterov, Vladimir N.; Wang, Xiaoping; Omary, Mohammad A.

    2015-06-03

    We report that the organic ligand 4,4'-diisopropoxyester-2,2'-bipyridine, C18H20N2O4 (1), crystallizes in the triclinic crystal system P-1 and the molecule occupies a special position in the unit cell. In the crystal, molecules form stacks with partial overlapping of the pyridine rings. The Pt(II) dichloro complex of 1 crystallizes from a mixture of ethanol/hexane and from dichloromethane to form orange and yellow crystals, respectively. The orange non-solvated crystals of the (bipyridine)(dichloro)platinum(II) complex C18H20N2O4PtCl2 (2) crystallize in the triclinic crystal system P-1 as well with two independent molecules in the unit cell. In the crystal packing, molecules form two types of dimers withmore » Pt1 ··· Pt1A and Pt2···Pt2A distances of 3.478 and 5.186 angstrom respectively. The yellow crystals, as a solvated pseudo-polymorph C18H20N2O4PtCl2·1.5 CH2Cl2 (3) also crystallize in the triclinic crystal system P-1 with two independent molecules in the unit cell. In the crystal packing, molecules form Pt2 ···Pt1 ···Pt1A ···Pt2A intermolecular contacts with alternating distances 3.501 and 3.431 angstrom, respectively, forming infinite chains. Graphical Abstract The dichloro(bipyridine)platinum complex, dichloro(4,4'-diisopropoxyester-2,2'-bipyridine)platinum(II), forms single crystals as a stable non-solvated form and a solvated polymorph with dramatically different supramolecular structure and short contacts.« less

  12. Phase II Corrective Action Investigation Plan for Corrective Action Units 101 and 102: Central and Western Pahute Mesa, Nevada Test Site, Nye County, Nevada, Revision 2

    SciTech Connect (OSTI)

    Jeff Wurtz

    2009-07-01

    This Phase II CAIP describes new work needed to potentially reduce uncertainty and achieve increased confidence in modeling results. This work includes data collection and data analysis to refine model assumptions, improve conceptual models of flow and transport in a complex hydrogeologic setting, and reduce parametric and structural uncertainty. The work was prioritized based on the potential to reduce model uncertainty and achieve an acceptable level of confidence in the model predictions for flow and transport, leading to model acceptance by NDEP and completion of the Phase II CAI stage of the UGTA strategy.

  13. Development of improved processing and evaluation methods for high reliability structural ceramics for advanced heat engine applications Phase II. Final report

    SciTech Connect (OSTI)

    Pujari, V.J.; Tracey, D.M.; Foley, M.R.

    1996-02-01

    The research program had as goals the development and demonstration of significant improvements in processing methods, process controls, and nondestructive evaluation (NDE) which can be commercially implemented to produce high reliability silicon nitride components for advanced heat engine applications at temperatures to 1370{degrees}C. In Phase I of the program a process was developed that resulted in a silicon nitride - 4 w% yttria HIP`ed material (NCX 5102) that displayed unprecedented strength and reliability. An average tensile strength of 1 GPa and a strength distribution following a 3-parameter Weibull distribution were demonstrated by testing several hundred buttonhead tensile specimens. The Phase II program focused on the development of methodology for colloidal consolidation producing green microstructure which minimizes downstream process problems such as drying, shrinkage, cracking, and part distortion during densification. Furthermore, the program focused on the extension of the process to gas pressure sinterable (GPS) compositions. Excellent results were obtained for the HIP composition processed for minimal density gradients, both with respect to room-temperature strength and high-temperature creep resistance. Complex component fabricability of this material was demonstrated by producing engine-vane prototypes. Strength data for the GPS material (NCX-5400) suggest that it ranks very high relative to other silicon nitride materials in terms of tensile/flexure strength ratio, a measure of volume quality. This high quality was derived from the closed-loop colloidal process employed in the program.

  14. Biofoam II

    DOE Patents [OSTI]

    Morrison, Robert L.

    1994-01-01

    Biofoam is a rigid, microcellular organic foam made from organic materials derived from natural products and biological organisms. Starting materials include agar, agarose, gelatin, algin, alginates, gellan gum, and microcrystalline cellulose. The organic material is dissolved in a polar solvent, typically water, and the mixture is gelled. The water in the gel pores is replaced at least once with another solvent to reduce the pore size of the final biofoam. The solvent in the gel pores may be replaced several times. After the final replacement of solvent, the gel is frozen and freeze-dried to form a biofoam. Translucent biofoams are formed by selecting a final solvent that forms very small crystals. A variety of crystalline, fibrous, amorphous, or metallic additives may be incorporated into the foam structure to produce lightweight composite materials with enhanced strength and insulating properties.

  15. Biofoam II

    DOE Patents [OSTI]

    Morrison, R.L.

    1994-11-01

    Biofoam is a rigid, microcellular organic foam made from organic materials derived from natural products and biological organisms. Starting materials include agar, agarose, gelatin, algin, alginates, gellan gum, and microcrystalline cellulose. The organic material is dissolved in a polar solvent, typically water, and the mixture is gelled. The water in the gel pores is replaced at least once with another solvent to reduce the pore size of the final biofoam. The solvent in the gel pores may be replaced several times. After the final replacement of solvent, the gel is frozen and freeze-dried to form a biofoam. Translucent biofoams are formed by selecting a final solvent that forms very small crystals. A variety of crystalline, fibrous, amorphous, or metallic additives may be incorporated into the foam structure to produce lightweight composite materials with enhanced strength and insulating properties. 1 fig.

  16. THE ZURICH ENVIRONMENTAL STUDY (ZENS) OF GALAXIES IN GROUPS ALONG THE COSMIC WEB. II. GALAXY STRUCTURAL MEASUREMENTS AND THE CONCENTRATION OF MORPHOLOGICALLY CLASSIFIED SATELLITES IN DIVERSE ENVIRONMENTS

    SciTech Connect (OSTI)

    Cibinel, A.; Carollo, C. M.; Lilly, S. J.; Miniati, F.; Cameron, E.; Peng, Y.; Pipino, A.; Rudick, C. S.; Silverman, J. D.; Van Gorkom, J. H.; Finoguenov, A.; Norberg, P. E-mail: marcella@phys.ethz.ch

    2013-10-20

    We present structural measurements for the galaxies in the 0.05 < z < 0.0585 groups of the Zurich Environmental Study, aimed at establishing how galaxy properties depend on four environmental parameters: group halo mass (M{sub GROUP}), group-centric distance (R/R{sub 200}), ranking into central or satellite, and large-scale structure density (?{sub LSS}). Global galaxy structure is quantified both parametrically and non-parametrically. We correct all these measurements for observational biases due to point-spread function blurring and surface brightness effects as a function of galaxy size, magnitude, steepness of light profile, and ellipticity. Structural parameters are derived also for bulges, disks, and bars. We use the galaxy bulge-to-total ratios (B/T) together with the calibrated non-parametric structural estimators to implement a quantitative morphological classification that maximizes purity in the resulting morphological samples. We investigate how the concentration C of satellite galaxies depends on galaxy mass for each Hubble type and on M{sub GROUP}, R/R{sub 200}, and ?{sub LSS}. At galaxy masses M ? 10{sup 10} M{sub ?}, the concentration of disk satellites increases with increasing stellar mass separately within each morphological bin of B/T. The known increase in concentration with stellar mass for disk satellites is thus due, at least in part, to an increase in galaxy central stellar density at constant B/T. The correlation between concentration and galaxy stellar mass becomes progressively steeper for later morphological types. The concentration of disk satellites shows a barely significant dependence on ?{sub LSS} or R/R{sub 200}. The strongest environmental effect is found with group mass for >10{sup 10} M{sub ?} disk-dominated satellites, which are ?10% more concentrated in high mass groups than in lower mass groups.

  17. FLUID-STRUCTURE INTERACTION MODELS OF THE MITRAL VALVE: FUNCTION IN NORMAL AND PATHOLOGIC STATES

    SciTech Connect (OSTI)

    Kunzelman, K. S.; Einstein, Daniel R.; Cochran, R. P.

    2007-08-29

    Successful mitral valve repair is dependent upon a full understanding of normal and abnormal mitral valve anatomy and function. Computational analysis is one such method that can be applied to simulate mitral valve function in order to analyze the roles of individual components, and evaluate proposed surgical repair. We developed the first three-dimensional, finite element (FE) computer model of the mitral valve including leaflets and chordae tendineae, however, one critical aspect that has been missing until the last few years was the evaluation of fluid flow, as coupled to the function of the mitral valve structure. We present here our latest results for normal function and specific pathologic changes using a fluid-structure interaction (FSI) model. Normal valve function was first assessed, followed by pathologic material changes in collagen fiber volume fraction, fiber stiffness, fiber splay, and isotropic stiffness. Leaflet and chordal stress and strain, and papillary muscle force was determined. In addition, transmitral flow, time to leaflet closure, and heart valve sound were assessed. Model predictions in the normal state agreed well with a wide range of available in-vivo and in-vitro data. Further, pathologic material changes that preserved the anisotropy of the valve leaflets were found to preserve valve function. By contrast, material changes that altered the anisotropy of the valve were found to profoundly alter valve function. The addition of blood flow and an experimentally driven microstructural description of mitral tissue represent significant advances in computational studies of the mitral valve, which allow further insight to be gained. This work is another building block in the foundation of a computational framework to aid in the refinement and development of a truly noninvasive diagnostic evaluation of the mitral valve. Ultimately, it represents the basis for simulation of surgical repair of pathologic valves in a clinical and educational

  18. A coarse-grained model with implicit salt for RNAs: Predicting 3D structure, stability and salt effect

    SciTech Connect (OSTI)

    Shi, Ya-Zhou; Wang, Feng-Hua; Wu, Yuan-Yan; Tan, Zhi-Jie

    2014-09-14

    To bridge the gap between the sequences and 3-dimensional (3D) structures of RNAs, some computational models have been proposed for predicting RNA 3D structures. However, the existed models seldom consider the conditions departing from the room/body temperature and high salt (1M NaCl), and thus generally hardly predict the thermodynamics and salt effect. In this study, we propose a coarse-grained model with implicit salt for RNAs to predict 3D structures, stability, and salt effect. Combined with Monte Carlo simulated annealing algorithm and a coarse-grained force field, the model folds 46 tested RNAs (?45 nt) including pseudoknots into their native-like structures from their sequences, with an overall mean RMSD of 3.5 and an overall minimum RMSD of 1.9 from the experimental structures. For 30 RNA hairpins, the present model also gives the reliable predictions for the stability and salt effect with the mean deviation ? 1.0 C of melting temperatures, as compared with the extensive experimental data. In addition, the model could provide the ensemble of possible 3D structures for a short RNA at a given temperature/salt condition.

  19. 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.

  20. Spectroscopic study on deuterated benzenes. II. High-resolution laser spectroscopy and rotational structure in the S{sub 1} state

    SciTech Connect (OSTI)

    Kunishige, Sachi; Katori, Toshiharu; Baba, Masaaki; Hayashi, Masato; Hasegawa, Hirokazu; Ohshima, Yasuhiro

    2015-12-28

    High-resolution spectra of the S{sub 1}←S{sub 0} transition in jet-cooled deuterated benzenes were observed using pulse dye amplification of single-mode laser light and mass-selective resonance enhanced multiphoton ionization (REMPI) detection. The vibrational and rotational structures were accurately analyzed for the vibronic levels in the S{sub 1} state. The degenerate 6{sup 1} levels of C{sub 6}H{sub 6} or C{sub 6}D{sub 6} are split into 6a{sup 1} and 6b{sup 1} in many of deuterated benzenes. The rigid-rotor rotational constants were assessed and found to be slightly different between 6a and 6b because of different mean molecular structures. Their rotational levels are significantly shifted by Coriolis interactions. It was found that the Coriolis parameter proportionally changed with the number of substituted D atoms.

  1. Synergetic effects of II-VI sensitization upon TiO{sub 2} for photoelectrochemical water splitting; a tri-layered structured scheme

    SciTech Connect (OSTI)

    Mumtaz, Asad; Mohamed, Norani Muti

    2014-10-24

    World's energy demands are growing on a higher scale increasing the need of more reliable and long term renewable energy resources. Efficient photo-electrochemical (PEC) devices based on novel nano-structured designs for solar-hydrogen generation need to be developed. This study provides an insight of the tri-layered-TiO2 based nanostructures. Observing the mechanism of hydrogen production, the comparison of the structural order during the synthesis is pronounced. The sequence in the tri-layered structure affects the photogenerated electron (e{sup −}) and hole (h{sup +}) pair transfer and separation. It is also discussed that not only the semiconductors band gaps alignment is important with respect to the water redox potential but also the interfacial regions. Quasi-Fermi-level adjustment at the interfacial regions plays a key role in deciding the solar to hydrogen efficiency. More efficient multicomponent semiconductor nano-design (MCSN) could be developed with the approach given in this study.

  2. A solar type II radio burst from coronal mass ejection-coronal ray interaction: Simultaneous radio and extreme ultraviolet imaging

    SciTech Connect (OSTI)

    Chen, Yao; Du, Guohui; Feng, Shiwei; Kong, Xiangliang; Wang, Bing; Feng, Li; Guo, Fan; Li, Gang

    2014-05-20

    Simultaneous radio and extreme ultraviolet (EUV)/white-light imaging data are examined for a solar type II radio burst occurring on 2010 March 18 to deduce its source location. Using a bow-shock model, we reconstruct the three-dimensional EUV wave front (presumably the type-II-emitting shock) based on the imaging data of the two Solar TErrestrial RElations Observatory spacecraft. It is then combined with the Nanay radio imaging data to infer the three-dimensional position of the type II source. It is found that the type II source coincides with the interface between the coronal mass ejection (CME) EUV wave front and a nearby coronal ray structure, providing evidence that the type II emission is physically related to the CME-ray interaction. This result, consistent with those of previous studies, is based on simultaneous radio and EUV imaging data for the first time.

  3. Modeling molecule-plasmon interactions using quantized radiation fields within time-dependent electronic structure theory

    SciTech Connect (OSTI)

    Nascimento, Daniel R.; DePrince, A. Eugene

    2015-12-07

    We present a combined cavity quantum electrodynamics/ab initio electronic structure approach for simulating plasmon-molecule interactions in the time domain. The simple Jaynes-Cummings-type model Hamiltonian typically utilized in such simulations is replaced with one in which the molecular component of the coupled system is treated in a fully ab initio way, resulting in a computationally efficient description of general plasmon-molecule interactions. Mutual polarization effects are easily incorporated within a standard ground-state Hartree-Fock computation, and time-dependent simulations carry the same formal computational scaling as real-time time-dependent Hartree-Fock theory. As a proof of principle, we apply this generalized method to the emergence of a Fano-like resonance in coupled molecule-plasmon systems; this feature is quite sensitive to the nanoparticle-molecule separation and the orientation of the molecule relative to the polarization of the external electric field.

  4. Finite element modeling of magnetic compression using coupled electromagnetic-structural codes

    SciTech Connect (OSTI)

    Hainsworth, G.; Leonard, P.J.; Rodger, D.; Leyden, C.

    1996-05-01

    A link between the electromagnetic code, MEGA, and the structural code, DYNA3D has been developed. Although the primary use of this is for modelling of Railgun components, it has recently been applied to a small experimental Coilgun at Bath. The performance of Coilguns is very dependent on projectile material conductivity, and so high purity aluminium was investigated. However, due to its low strength, it is crushed significantly by magnetic compression in the gun. Although impractical as a real projectile material, this provides useful benchmark experimental data on high strain rate plastic deformation caused by magnetic forces. This setup is equivalent to a large scale version of the classic jumping ring experiment, where the ring jumps with an acceleration of 40 kG.

  5. Final Report: Design & Evaluation of Energy Efficient Modular Classroom Structures Phase II / Volume I-VII, January 17, 1995 - October 30, 1999

    SciTech Connect (OSTI)

    1999-10-30

    We are developing innovations to enable modular builders to improve the energy performance of their classrooms with no increase in first cost. The Modern Building Systems' (MBS) classroom building conforms to the stringent Oregon energy code, and at $18/ft{sup 2} ($1.67/m{sup 2}) (FOB the factory) it is at the low end of the cost range for modular classrooms. We have investigated daylighting, cross-ventilation, solar preheat of ventilation air, air-to-air heat exchanger, electric lighting controls, and down-sizing HVAC systems as strategies to improve energy performance. We were able to improve energy performance with no increase in first cost in all climates examined. Two papers and a full report on Phase I of this study are available. The work described in this report is from the second phase of the project. In the first phase we redesigned the basic modular classroom to incorporate energy strategies including daylighting, cross-ventilation, solar preheating of ventilation air, and insulation. We also explored thermal mass but determined that it was not a cost-effective strategy in the five climates we examined. Energy savings ranged from 6% to 49% with an average of 23%. Paybacks ranged from 1.3 years to 23.8 years, an average of 12.1 years. In Phase II the number of baseline buildings was expanded by simulating buildings that would be typical of those produced by Modern Building Systems, Inc. (MBS) for each of the seven locations/climates. A number of parametric simulations were performed for each energy strategy. Additionally we refined our previous algorithm for a solar ventilation air wall preheater and developed an algorithm for a roof preheater configuration. These algorithms were coded as functions in DOE 2.1E. We were striving for occupant comfort as well as energy savings. We performed computer analyses to verify adequate illumination on vertical surfaces and acceptable glare levels when using daylighting. We also used computational fluid dynamics

  6. Probabilistic Modeling of Landfill Subsidence Introduced by Buried Structure Collapse - 13229

    SciTech Connect (OSTI)

    Foye, Kevin; Soong, Te-Yang

    2013-07-01

    The long-term reliability of land disposal facility final cover systems - and therefore the overall waste containment - depends on the distortions imposed on these systems by differential settlement/subsidence. The evaluation of differential settlement is challenging because of the heterogeneity of the waste mass and buried structure placement. Deterministic approaches to long-term final cover settlement prediction are not able to capture the spatial variability in the waste mass and sub-grade properties, especially discontinuous inclusions, which control differential settlement. An alternative is to use a probabilistic model to capture the non-uniform collapse of cover soils and buried structures and the subsequent effect of that collapse on the final cover system. Both techniques are applied to the problem of two side-by-side waste trenches with collapsible voids. The results show how this analytical technique can be used to connect a metric of final cover performance (inundation area) to the susceptibility of the sub-grade to collapse and the effective thickness of the cover soils. This approach allows designers to specify cover thickness, reinforcement, and slope to meet the demands imposed by the settlement of the underlying waste trenches. (authors)

  7. Assessing the toxic effects of ethylene glycol ethers using Quantitative Structure Toxicity Relationship models

    SciTech Connect (OSTI)

    Ruiz, Patricia; Mumtaz, Moiz; Gombar, Vijay

    2011-07-15

    Experimental determination of toxicity profiles consumes a great deal of time, money, and other resources. Consequently, businesses, societies, and regulators strive for reliable alternatives such as Quantitative Structure Toxicity Relationship (QSTR) models to fill gaps in toxicity profiles of compounds of concern to human health. The use of glycol ethers and their health effects have recently attracted the attention of international organizations such as the World Health Organization (WHO). The board members of Concise International Chemical Assessment Documents (CICAD) recently identified inadequate testing as well as gaps in toxicity profiles of ethylene glycol mono-n-alkyl ethers (EGEs). The CICAD board requested the ATSDR Computational Toxicology and Methods Development Laboratory to conduct QSTR assessments of certain specific toxicity endpoints for these chemicals. In order to evaluate the potential health effects of EGEs, CICAD proposed a critical QSTR analysis of the mutagenicity, carcinogenicity, and developmental effects of EGEs and other selected chemicals. We report here results of the application of QSTRs to assess rodent carcinogenicity, mutagenicity, and developmental toxicity of four EGEs: 2-methoxyethanol, 2-ethoxyethanol, 2-propoxyethanol, and 2-butoxyethanol and their metabolites. Neither mutagenicity nor carcinogenicity is indicated for the parent compounds, but these compounds are predicted to be developmental toxicants. The predicted toxicity effects were subjected to reverse QSTR (rQSTR) analysis to identify structural attributes that may be the main drivers of the developmental toxicity potential of these compounds.

  8. An Integrated Approach Linking Process to Structural Modeling With Microstructural Characterization for Injections-Molded Long-Fiber Thermoplastics

    SciTech Connect (OSTI)

    Nguyen, Ba Nghiep; Bapanapalli, Satish K.; Smith, Mark T.; Kunc, Vlastimil; Frame, Barbara; Norris, Robert E.; Phelps, Jay; Tucker III, Charles L.; Jin, Xiaoshi; Wang, Jin

    2008-09-01

    The objective of our work is to enable the optimum design of lightweight automotive structural components using injection-molded long fiber thermoplastics (LFTs). To this end, an integrated approach that links process modeling to structural analysis with experimental microstructural characterization and validation is developed. First, process models for LFTs are developed and implemented into processing codes (e.g. ORIENT, Moldflow) to predict the microstructure of the as-formed composite (i.e. fiber length and orientation distributions). In parallel, characterization and testing methods are developed to obtain necessary microstructural data to validate process modeling predictions. Second, the predicted LFT composite microstructure is imported into a structural finite element analysis by ABAQUS to determine the response of the as-formed composite to given boundary conditions. At this stage, constitutive models accounting for the composite microstructure are developed to predict various types of behaviors (i.e. thermoelastic, viscoelastic, elastic-plastic, damage, fatigue, and impact) of LFTs. Experimental methods are also developed to determine material parameters and to validate constitutive models. Such a process-linked-structural modeling approach allows an LFT composite structure to be designed with confidence through numerical simulations. Some recent results of our collaborative research will be illustrated to show the usefulness and applications of this integrated approach.

  9. Light Harvesting by Photosystem II in the Thykaloid Membrane...

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

    Harvesting by Photosystem II in the Thykaloid Membrane of Plants August 27, 2015 at 10:30 ... first model of the photosystem II (PSII) membrane that correctly incorporates the quantum ...

  10. Seismic Soil-Structure Interaction Analyses of a Deeply Embedded Model Reactor – SASSI Analyses

    SciTech Connect (OSTI)

    Nie J.; Braverman J.; Costantino, M.

    2013-10-31

    This report summarizes the SASSI analyses of a deeply embedded reactor model performed by BNL and CJC and Associates, as part of the seismic soil-structure interaction (SSI) simulation capability project for the NEAMS (Nuclear Energy Advanced Modeling and Simulation) Program of the Department of Energy. The SASSI analyses included three cases: 0.2 g, 0.5 g, and 0.9g, all of which refer to nominal peak accelerations at the top of the bedrock. The analyses utilized the modified subtraction method (MSM) for performing the seismic SSI evaluations. Each case consisted of two analyses: input motion in one horizontal direction (X) and input motion in the vertical direction (Z), both of which utilized the same in-column input motion. Besides providing SASSI results for use in comparison with the time domain SSI results obtained using the DIABLO computer code, this study also leads to the recognition that the frequency-domain method should be modernized so that it can better serve its mission-critical role for analysis and design of nuclear power plants.

  11. Modeling precursor diffusion and reaction of atomic layer deposition in porous structures

    SciTech Connect (OSTI)

    Keuter, Thomas, E-mail: t.keuter@fz-juelich.de; Menzler, Norbert Heribert; Mauer, Georg; Vondahlen, Frank; Vaen, Robert; Buchkremer, Hans Peter [Forschungszentrum Jlich, Institute of Energy and Climate Research (IEK-1), 52425 Jlich (Germany)

    2015-01-01

    Atomic layer deposition (ALD) is a technique for depositing thin films of materials with a precise thickness control and uniformity using the self-limitation of the underlying reactions. Usually, it is difficult to predict the result of the ALD process for given external parameters, e.g., the precursor exposure time or the size of the precursor molecules. Therefore, a deeper insight into ALD by modeling the process is needed to improve process control and to achieve more economical coatings. In this paper, a detailed, microscopic approach based on the model developed by Yanguas-Gil and Elam is presented and additionally compared with the experiment. Precursor diffusion and second-order reaction kinetics are combined to identify the influence of the porous substrate's microstructural parameters and the influence of precursor properties on the coating. The thickness of the deposited film is calculated for different depths inside the porous structure in relation to the precursor exposure time, the precursor vapor pressure, and other parameters. Good agreement with experimental results was obtained for ALD zirconiumdioxide (ZrO{sub 2}) films using the precursors tetrakis(ethylmethylamido)zirconium and O{sub 2}. The derivation can be adjusted to describe other features of ALD processes, e.g., precursor and reactive site losses, different growth modes, pore size reduction, and surface diffusion.

  12. Lattice and off-lattice side chain models of protein folding: Linear time structure prediction better than 86% of optimal

    SciTech Connect (OSTI)

    Hart, W.E.; Istrail, S. [Sandia National Labs., Albuquerque, NM (United States). Algorithms and Discrete Mathematics Dept.

    1996-08-09

    This paper considers the protein structure prediction problem for lattice and off-lattice protein folding models that explicitly represent side chains. Lattice models of proteins have proven extremely useful tools for reasoning about protein folding in unrestricted continuous space through analogy. This paper provides the first illustration of how rigorous algorithmic analyses of lattice models can lead to rigorous algorithmic analyses of off-lattice models. The authors consider two side chain models: a lattice model that generalizes the HP model (Dill 85) to explicitly represent side chains on the cubic lattice, and a new off-lattice model, the HP Tangent Spheres Side Chain model (HP-TSSC), that generalizes this model further by representing the backbone and side chains of proteins with tangent spheres. They describe algorithms for both of these models with mathematically guaranteed error bounds. In particular, the authors describe a linear time performance guaranteed approximation algorithm for the HP side chain model that constructs conformations whose energy is better than 865 of optimal in a face centered cubic lattice, and they demonstrate how this provides a 70% performance guarantee for the HP-TSSC model. This is the first algorithm in the literature for off-lattice protein structure prediction that has a rigorous performance guarantee. The analysis of the HP-TSSC model builds off of the work of Dancik and Hannenhalli who have developed a 16/30 approximation algorithm for the HP model on the hexagonal close packed lattice. Further, the analysis provides a mathematical methodology for transferring performance guarantees on lattices to off-lattice models. These results partially answer the open question of Karplus et al. concerning the complexity of protein folding models that include side chains.

  13. Neutron and X-ray structural characterization of the hexaaquavanadium(II) compound VSO{sub 4}{center_dot}7H{sub 2}O

    SciTech Connect (OSTI)

    Cotton, F.A.; Falvello, L.R.; Pascual, I.; Tomas, M.; Murillo, C.A. |; Schultz, A.J.

    1994-11-23

    The title compound, for which crystals are more reactive toward oxygen than the chemically similar compound VSO{sub 4}{center_dot}6H{sub 2}O, has been prepared as large single crystals and characterized by both X-ray diffraction at room temperature and neutron diffraction at 11-16 K. VSO{sub 4}{center_dot}7H{sub 2}O crystallizes in the monoclinic space group P2{sub 1}/c, Z = 4, with the following cell dimensions, where in each case the room temperature X-ray value is given first followed by the 11-16 K neutron value: a = 14.130(3), 14.013(2) {angstrom}; b = 6.501(1), 6.481(1) {angstrom}; c = 11.017(2), 10.981(2) {angstrom}; {beta} = 105.64(2), 105.39(1){degrees}; V = 974.5(3), 961.5(3) {angstrom}{sup 3}. The structure was refined to residuals of R = 0.0289 and 0.0766 and quality of fit = 1.047 and 1.427 for X-ray and neutron data, respectively. It consists of two independent centrosymmetric V(H{sub 2}O){sub 6}{sup 2+} ions connected to a sulfate ion and an interstitial water molecule by an extensive network of hydrogen bonds. The room temperature and low-temperature structures are qualitatively identical. Each hydrogen atom is involved in a hydrogen bond. The network of hydrogen bonds is implicated in the stability of VSO{sub 4}{center_dot}7H{sub 2}O in the solid state in dry surroundings.

  14. Effect of Divalent Cation Removal on the Structure of Gram-Negative Bacterial Outer Membrane Models

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

    Clifton, Luke A.; Skoda, Maximilian W. A.; Le Brun, Anton P.; Ciesielski, Filip; Kuzmenko, Ivan; Holt, Stephen A.; Lakey, Jeremy H.

    2014-12-09

    The Gram-negative bacterial outer membrane (GNB-OM) is asymmetric in its lipid composition with a phospholipid-rich inner leaflet and an outer leaflet predominantly composed of lipopolysaccharides (LPS). LPS are polyanionic molecules, with numerous phosphate groups present in the lipid A and core oligosaccharide regions. The repulsive forces due to accumulation of the negative charges are screened and bridged by the divalent cations (Mg2+ and Ca2+) that are known to be crucial for the integrity of the bacterial OM. Indeed, chelation of divalent cations is a well-established method to permeabilize Gram-negative bacteria such as Escherichia coli. Here, we use X-ray and neutronmore » reflectivity (XRR and NR, respectively) techniques to examine the role of calcium ions in the stability of a model GNB-OM. Using XRR we show that Ca2+ binds to the core region of the rough mutant LPS (RaLPS) films, producing more ordered structures in comparison to divalent cation free monolayers. Using recently developed solid-supported models of the GNB-OM, we study the effect of calcium removal on the asymmetry of DPPC:RaLPS bilayers. We show that without the charge screening effect of divalent cations, the LPS is forced to overcome the thermodynamically unfavorable energy barrier and flip across the hydrophobic bilayer to minimize the repulsive electrostatic forces, resulting in about 20% mixing of LPS and DPPC between the inner and outer bilayer leaflets. These results reveal for the first time the molecular details behind the well-known mechanism of outer membrane stabilization by divalent cations. This confirms the relevance of the asymmetric models for future studies of outer membrane stability and antibiotic penetration.« less

  15. Effect of Divalent Cation Removal on the Structure of Gram-Negative Bacterial Outer Membrane Models

    SciTech Connect (OSTI)

    Clifton, Luke A.; Skoda, Maximilian W. A.; Le Brun, Anton P.; Ciesielski, Filip; Kuzmenko, Ivan; Holt, Stephen A.; Lakey, Jeremy H.

    2014-12-09

    The Gram-negative bacterial outer membrane (GNB-OM) is asymmetric in its lipid composition with a phospholipid-rich inner leaflet and an outer leaflet predominantly composed of lipopolysaccharides (LPS). LPS are polyanionic molecules, with numerous phosphate groups present in the lipid A and core oligosaccharide regions. The repulsive forces due to accumulation of the negative charges are screened and bridged by the divalent cations (Mg2+ and Ca2+) that are known to be crucial for the integrity of the bacterial OM. Indeed, chelation of divalent cations is a well-established method to permeabilize Gram-negative bacteria such as Escherichia coli. Here, we use X-ray and neutron reflectivity (XRR and NR, respectively) techniques to examine the role of calcium ions in the stability of a model GNB-OM. Using XRR we show that Ca2+ binds to the core region of the rough mutant LPS (RaLPS) films, producing more ordered structures in comparison to divalent cation free monolayers. Using recently developed solid-supported models of the GNB-OM, we study the effect of calcium removal on the asymmetry of DPPC:RaLPS bilayers. We show that without the charge screening effect of divalent cations, the LPS is forced to overcome the thermodynamically unfavorable energy barrier and flip across the hydrophobic bilayer to minimize the repulsive electrostatic forces, resulting in about 20% mixing of LPS and DPPC between the inner and outer bilayer leaflets. These results reveal for the first time the molecular details behind the well-known mechanism of outer membrane stabilization by divalent cations. This confirms the relevance of the asymmetric models for future studies of outer membrane stability and antibiotic penetration.

  16. Implications of Model Structure and Detail for Utility Planning. Scenario Case Studies using the Resource Planning Model

    SciTech Connect (OSTI)

    Mai, Trieu; Barrows, Clayton; Lopez, Anthony; Hale, Elaine; Dyson, Mark; Eurek, Kelly

    2015-04-23

    We examine how model investment decisions change under different model configurations and assumptions related to renewable capacity credit, the inclusion or exclusion of operating reserves, dispatch period sampling, transmission power flow modeling, renewable spur line costs, and the ability of a planning region to import and export power. For all modeled scenarios, we find that under market conditions where new renewable deployment is predominantly driven by renewable portfolio standards, model representations of wind and solar capacity credit and interactions between balancing areas are most influential in avoiding model investments in excess thermal capacity. We also compare computation time between configurations to evaluate tradeoffs between computational burden and model accuracy. From this analysis, we find that certain advanced dispatch representations (e.g., DC optimal power flow) can have dramatic adverse effects on computation time but can be largely inconsequential to model investment outcomes, at least at the renewable penetration levels modeled. Finally, we find that certain underappreciated aspects of new capacity investment decisions and model representations thereof, such as spur lines for new renewable capacity, can influence model outcomes particularly in the renewable technology and location chosen by the model. Though this analysis is not comprehensive and results are specific to the model region, input assumptions, and optimization-modeling framework employed, the findings are intended to provide a guide for model improvement opportunities.

  17. Existence domains of arbitrary amplitude nonlinear structures in two-electron temperature space plasmas. II. High-frequency electron-acoustic solitons

    SciTech Connect (OSTI)

    Maharaj, S. K.; Bharuthram, R.; Singh, S. V.; Lakhina, G. S.

    2012-12-15

    A three-component plasma model composed of ions, cool electrons, and hot electrons is adopted to investigate the existence of large amplitude electron-acoustic solitons not only for the model for which inertia and pressure are retained for all plasma species which are assumed to be adiabatic but also neglecting inertial effects of the hot electrons. Using the Sagdeev potential formalism, the Mach number ranges supporting the existence of large amplitude electron-acoustic solitons are presented. The limitations on the attainable amplitudes of electron-acoustic solitons having negative potentials are attributed to a number of different physical reasons, such as the number density of either the cool electrons or hot electrons ceases to be real valued beyond the upper Mach number limit, or, alternatively, a negative potential double layer occurs. Electron-acoustic solitons having positive potentials are found to be supported only if inertial effects of the hot electrons are retained and these are found to be limited only by positive potential double layers.

  18. GASPAR II: Technical reference and user guide

    SciTech Connect (OSTI)

    Strenge, D.L.; Bander, T.J.; Soldat, J.K.

    1987-03-01

    This report describes the computer program GASPAR II used by the staff of the US Nuclear Regulatory Commission to perform environmental dose analyses for releases of radioactive effluents from nuclear power plants into the atmosphere. The analyses estimate radiation dose to individuals and population groups from inhalation, ingestion (terrestrial foods), and external-exposure (ground and plume) pathways. The calculated doses provide information for National Environmental Policy Act (NEPA) evaluations and for determining compliance with Appendix I of 10 CFR 50 (the ''ALARA'' philosophy). The report also instructs the user in preparing input to the program, describes the mathematical models that are used, and supplies detailed information on program structure and parameters used to modify the program. 20 refs., 11 figs., 77 tabs.

  19. Aegir II | Open Energy Information

    Open Energy Info (EERE)

    Aegir II Jump to: navigation, search Name Aegir II Facility Aegir II Sector Wind energy Facility Type Offshore Wind Facility Status Proposed Location Lake Michigan MI Coordinates...

  20. Penascal II | Open Energy Information

    Open Energy Info (EERE)

    Penascal II Jump to: navigation, search Name Penascal II Facility Penascal II Sector Wind energy Facility Type Commercial Scale Wind Facility Status In Service Developer Iberdrola...

  1. Glacier II | Open Energy Information

    Open Energy Info (EERE)

    II Jump to: navigation, search Name Glacier II Facility Glacier II Sector Wind energy Facility Type Commercial Scale Wind Facility Status In Service Owner NaturEner Developer...

  2. Phase II Final Report

    SciTech Connect (OSTI)

    Schuknecht, Nate; White, David; Hoste, Graeme

    2014-09-11

    The SkyTrough DSP will advance the state-of-the-art in parabolic troughs for utility applications, with a larger aperture, higher operating temperature, and lower cost. The goal of this project was to develop a parabolic trough collector that enables solar electricity generation in the 2020 marketplace for a 216MWe nameplate baseload power plant. This plant requires an LCOE of 9¢/kWhe, given a capacity factor of 75%, a fossil fuel limit of 15%, a fossil fuel cost of $6.75/MMBtu, $25.00/kWht thermal storage cost, and a domestic installation corresponding to Daggett, CA. The result of our optimization was a trough design of larger aperture and operating temperature than has been fielded in large, utility scale parabolic trough applications: 7.6m width x 150m SCA length (1,118m2 aperture), with four 90mm diameter × 4.7m receivers per mirror module and an operating temperature of 500°C. The results from physical modeling in the System Advisory Model indicate that, for a capacity factor of 75%: The LCOE will be 8.87¢/kWhe. SkyFuel examined the design of almost every parabolic trough component from a perspective of load and performance at aperture areas from 500 to 2,900m2. Aperture-dependent design was combined with fixed quotations for similar parts from the commercialized SkyTrough product, and established an installed cost of $130/m2 in 2020. This project was conducted in two phases. Phase I was a preliminary design, culminating in an optimum trough size and further improvement of an advanced polymeric reflective material. This phase was completed in October of 2011. Phase II has been the detailed engineering design and component testing, which culminated in the fabrication and testing of a single mirror module. Phase II is complete, and this document presents a summary of the comprehensive work.

  3. Model independent x-ray standing wave analysis of periodic multilayer structures

    SciTech Connect (OSTI)

    Yakunin, S. N.; Pashaev, E. M.; Subbotin, I. A.; Makhotkin, I. A.; Kruijs, R. W. E. van de; Zoethout, E.; Chuev, M. A.; Louis, E.; Seregin, S. Yu.; Novikov, D. V.; Bijkerk, F.; Kovalchuk, M. V.

    2014-04-07

    We present a model independent approach for the analysis of X-ray fluorescence yield modulated by an X-ray standing wave (XSW), that allow a fast reconstruction of the atomic distribution function inside a sample without fitting procedure. The approach is based on the direct regularized solution of the system of linear equations that characterizes the fluorescence yield. The suggested technique was optimized for, but not limited to, the analysis of periodic layered structures where the XSW is formed under Bragg conditions. The developed approach was applied to the reconstruction of the atomic distribution function for LaN/BN multilayers with 50 periods of 43 Å thick layers. The object is especially difficult to analyze with traditional methods, as the estimated thickness of the interface region between the constituent materials is comparable to the individual layer thicknesses. However, using the suggested technique, it was possible to reconstruct width of the La atomic distribution showing that the La atoms stay localized within the LaN layers and interfaces and do not diffuse into the BN layer. The analysis of the reconstructed profiles showed that the positions of the center of the atomic distribution function can be estimated with an accuracy of 1 Å.

  4. Magnetic and Structural Design of a 15 T $Nb_3Sn$ Accelerator Depole Model

    SciTech Connect (OSTI)

    Kashikhin, V. V.; Andreev, N.; Barzi, E.; Novitski, I.; Zlobin, A. V.

    2015-01-01

    Hadron Colliders (HC) are the most powerful discovery tools in modern high energy physics. A 100 TeV scale HC with a nominal operation field of at least 15 T is being considered for the post-LHC era. The choice of a 15 T nominal field requires using the Nb3Sn technology. Practical demonstration of this field level in an accelerator-quality magnet and substantial reduction of the magnet costs are the key conditions for realization of such a machine. FNAL has started the development of a 15 T $Nb_{3}Sn$ dipole demonstrator for a 100 TeV scale HC. The magnet design is based on 4-layer shell type coils, graded between the inner and outer layers to maximize the performance. The experience gained during the 11-T dipole R&D campaign is applied to different aspects of the magnet design. This paper describes the magnetic and structural designs and parameters of the 15 T $Nb_3Sn$ dipole and the steps towards the demonstration model.

  5. Wilton Wind Energy Center II II | Open Energy Information

    Open Energy Info (EERE)

    II Jump to: navigation, search Name Wilton Wind Energy Center II II Facility Wilton Wind Energy Center II Sector Wind energy Facility Type Commercial Scale Wind Facility Status In...

  6. Phase II Corrective Action Investigation Plan for Corrective Action Units 101 and 102: Central and Western Pahute Mesa, Nevada Test Site, Nye County, Nevada, Revision 2 with ROTC 1 and 2

    SciTech Connect (OSTI)

    Marutzky, Sam

    2009-07-01

    This Phase II CAIP describes new work needed to potentially reduce uncertainty and achieve increased confidence in modeling results. This work includes data collection and data analysis to refine model assumptions, improve conceptual models of flow and transport in a complex hydrogeologic setting, and reduce parametric and structural uncertainty. The work was prioritized based on the potential to reduce model uncertainty and achieve an acceptable level of confidence in the model predictions for flow and transport, leading to model acceptance by NDEP and completion of the Phase II CAI stage of the UGTA strategy.

  7. Molecular simulation of structure and diffusion at smectite-water interfaces: Using expanded clay interlayers as model nanopores

    SciTech Connect (OSTI)

    Greathouse, Jeffery A.; Hart, David; Bowers, Geoffrey M.; Kirkpatrick, R. James; Cygan, Randall Timothy

    2015-07-20

    In geologic settings relevant to a number of extraction and potential sequestration processes, nanopores bounded by clay mineral surfaces play a critical role in the transport of aqueous species. Solution structure and dynamics at clay–water interfaces are quite different from their bulk values, and the spatial extent of this disruption remains a topic of current interest. We have used molecular dynamics simulations to investigate the structure and diffusion of aqueous solutions in clay nanopores approximately 6 nm thick, comparing the effect of clay composition with model Na-hectorite and Na-montmorillonite surfaces. In addition to structural properties at the interface, water and ion diffusion coefficients were calculated within each aqueous layer at the interface, as well as in the central bulk-like region of the nanopore. The results show similar solution structure and diffusion properties at each surface, with subtle differences in sodium adsorption complexes and water structure in the first adsorbed layer due to different arrangements of layer hydroxyl groups in the two clay models. Interestingly, the extent of surface disruption on bulk-like solution structure and diffusion extends to only a few water layers. Additionally, a comparison of sodium ion residence times confirms similar behavior of inner-sphere and outer-sphere surface complexes at each clay surface, but ~1% of sodium ions adsorb in ditrigonal cavities on the hectorite surface. Thus, the presence of these anhydrous ions is consistent with highly immobile anhydrous ions seen in previous nuclear magnetic resonance spectroscopic measurements of hectorite pastes.

  8. Molecular Simulation of Structure and Diffusion at Smectite-Water Interfaces: Using Expanded Clay Interlayers as Model Nanopores

    SciTech Connect (OSTI)

    Greathouse, Jeffery A.; Hart, David; Bowers, Geoffrey M.; Kirkpatrick, R. James; Cygan, Randall Timothy

    2015-07-20

    In geologic settings relevant to a number of extraction and potential sequestration processes, nanopores bounded by clay mineral surfaces play a critical role in the transport of aqueous species. Solution structure and dynamics at claywater interfaces are quite different from their bulk values, and the spatial extent of this disruption remains a topic of current interest. We have used molecular dynamics simulations to investigate the structure and diffusion of aqueous solutions in clay nanopores approximately 6 nm thick, comparing the effect of clay composition with model Na-hectorite and Na-montmorillonite surfaces. In addition to structural properties at the interface, water and ion diffusion coefficients were calculated within each aqueous layer at the interface, as well as in the central bulk-like region of the nanopore. The results show similar solution structure and diffusion properties at each surface, with subtle differences in sodium adsorption complexes and water structure in the first adsorbed layer due to different arrangements of layer hydroxyl groups in the two clay models. Interestingly, the extent of surface disruption on bulk-like solution structure and diffusion extends to only a few water layers. Additionally, a comparison of sodium ion residence times confirms similar behavior of inner-sphere and outer-sphere surface complexes at each clay surface, but ~1% of sodium ions adsorb in ditrigonal cavities on the hectorite surface. Thus, the presence of these anhydrous ions is consistent with highly immobile anhydrous ions seen in previous nuclear magnetic resonance spectroscopic measurements of hectorite pastes.

  9. SECTION II: HEAVY ION REACTIONS

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

    II: HEAVY ION REACTIONS Experimental Determination of the Symmetry Energy of a Low Density Nuclear Gas ......II-1 S. ...

  10. Structural Model of the Basement in the Central Savannah River Area, South Carolina and Georgia

    SciTech Connect (OSTI)

    Stephenson, D. [Westinghouse Savannah River Company, AIKEN, SC (United States); Stieve, A.

    1992-03-01

    Interpretation of several generations of seismic reflection data and potential field data suggests the presence of several crustal blocks within the basement beneath the Coastal Plain in the Central Savannah River Area (CSRA). The seismic reflection and refraction data include a grid of profiles that capture shallow and deep reflection events and traverse the Savannah River Site and vicinity. Potential field data includes aeromagnetic, ground magnetic surveys, reconnaissance and detailed gravity surveys. Subsurface data from recovered core are used to constrain the model.Interpretation of these data characteristically indicate a southeast dipping basement surface with some minor highs and lows suggesting an erosional pre-Cretaceous unconformity. This surface is interrupted by several basement faults, most of which offset only early Cretaceous sedimentary horizons overlying the erosional surface. The oldest fault is perhaps late Paleozoic because it is truncated at the basement/Coastal Plain interface. This fault is related in timing and mechanism to the underlying Augusta fault. The youngest faults deform Coastal Plain sediments of at least Priabonian age (40-36.6 Ma). One of these young faults is the Pen Branch faults, identified as the southeast dipping master fault for the Triassic Dunbarton basin. All the Cenozoic faults are probably related in time and mechanism to the nearby, well studied Belair fault.The study area thus contains a set of structures evolved from the Alleghanian orogeny through Mesozoic extension to Cenozoic readjustment of the crust. There is a metamorphosed crystalline terrane with several reflector/fault packages, a reactivated Triassic basin, a mafic terrane separating the Dunbarton basin from the large South Georgia basin to the southeast, and an overprint of reverse faults, some reactivated, and some newly formed.

  11. Aeroelastic Modeling of Offshore Turbines and Support Structures in Hurricane-Prone Regions (Poster)

    SciTech Connect (OSTI)

    Damiani, R.

    2014-03-01

    US offshore wind turbines (OWTs) will likely have to contend with hurricanes and the associated loading conditions. Current industry standards do not account for these design load cases (DLCs), thus a new approach is required to guarantee that the OWTs achieve an appropriate level of reliability. In this study, a sequentially coupled aero-hydro-servo-elastic modeling technique was used to address two design approaches: 1.) The ABS (American Bureau of Shipping) approach; and 2.) The Hazard Curve or API (American Petroleum Institute) approach. The former employs IEC partial load factors (PSFs) and 100-yr return-period (RP) metocean events. The latter allows setting PSFs and RP to a prescribed level of system reliability. The 500-yr RP robustness check (appearing in [2] and [3] upcoming editions) is a good indicator of the target reliability for L2 structures. CAE tools such as NREL's FAST and Bentley's' SACS (offshore analysis and design software) can be efficiently coupled to simulate system loads under hurricane DLCs. For this task, we augmented the latest FAST version (v. 8) to include tower aerodynamic drag that cannot be ignored in hurricane DLCs. In this project, a 6 MW turbine was simulated on a typical 4-legged jacket for a mid-Atlantic site. FAST-calculated tower base loads were fed to SACS at the interface level (transition piece); SACS added hydrodynamic and wind loads on the exposed substructure, and calculated mudline overturning moments, and member and joint utilization. Results show that CAE tools can be effectively used to compare design approaches for the design of OWTs in hurricane regions and to achieve a well-balanced design, where reliability levels and costs are optimized.

  12. Modeling of fluidized-bed combustion of coal: Phase II, final reports. Volume VII. FBC Data-Base-Management System (FBC-DBMS) users manual

    SciTech Connect (OSTI)

    Louis, J.F.; Tung, S.E.

    1980-10-01

    The primary goal of the Fluidized Bed Combustor Data Base (FBCDB) is to establish a data repository for the express use of designers and research personnel involved in FBC development. FBCDB is implemented on MIT's 370/168 computer, using the Model 204 Data Base Management System (DBMS) developed by Computer Corporation of America. DBMS is a software that provides an efficient way of storing, retrieving, updating and manipulating data using an English-like query language. The primary content of FBCDB is a collection of data points defined by the value of a number of specific FBC variables. A user may interactively access the data base from a computer terminal at any location, retrieve, examine, and manipulate the data as well as produce tables or graphs of the results. More than 20 program segments are currently available in M204 User Language to simplify the user interface for the FBC design or research personnel. However, there are still many complex and advanced retrieving as well as applications programs to be written for this purpose. Although there are currently 71 entries, and about 2000 groups reposited in the system, this size of data is only an intermediate portion of our selection. The usefulness of the system at the present time is, therefore, limited. This version of FBCDB will be released on a limited scale to obtain review and comments. The document is intended as a reference guide to the use of FBCDB. It has been structured to introduce the user to the basics of FBCDB, summarize what the available segments in FBCDB can do, and give detailed information on the operation of FBCDB. This document represents a preliminary draft of a Users Manual. The draft will be updated when the data base system becomes fully implemented. Any suggestions as to how this manual may be improved will be appreciated.

  13. Giant Protease TPP II's Structure, Mechanism Uncovered

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

    of California, Berkeley, and the Max Planck Institute of Biochemistry combined ... J. Peters, and W. Baumeister (Max Planck Institute of Biochemistry); P.J. Walian ...

  14. Giant Protease TPP II's Structure, Mechanism Uncovered

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

    The protein "skeleton" of this giant protease is depicted in magenta ribbon. The grey enclosure represents a lower-resolution surface and is included to aid visualization of...

  15. Giant Protease TPP II's Structure, Mechanism Uncovered

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

    at ALS Beamline 8.2.2. Treating Obesity with Satiety Cholecystokinin (CCK) is a hormone in the brain and gastrointestinal system that helps stimulate the digestion of fat...

  16. Nanocrystal structures

    DOE Patents [OSTI]

    Eisler, Hans J.; Sundar, Vikram C.; Walsh, Michael E.; Klimov, Victor I.; Bawendi, Moungi G.; Smith, Henry I.

    2008-12-30

    A structure including a grating and a semiconductor nanocrystal layer on the grating, can be a laser. The semiconductor nanocrystal layer can include a plurality of semiconductor nanocrystals including a Group II-VI compound, the nanocrystals being distributed in a metal oxide matrix. The grating can have a periodicity from 200 nm to 500 nm.

  17. Nanocrystal structures

    DOE Patents [OSTI]

    Eisler, Hans J.; Sundar, Vikram C.; Walsh, Michael E.; Klimov, Victor I.; Bawendi, Moungi G.; Smith, Henry I.

    2006-12-19

    A structure including a grating and a semiconductor nanocrystal layer on the grating, can be a laser. The semiconductor nanocrystal layer can include a plurality of semiconductor nanocrystals including a Group IIVI compound, the nanocrystals being distributed in a metal oxide matrix. The grating can have a periodicity from 200 nm to 500 nm.

  18. ACRA-II

    Energy Science and Technology Software Center (OSTI)

    003089IBMPC00 ACRA-II: Kernel Integration Code System for Estimation of Radiation Doses Caused by a Hypothetical Reactor Accident

  19. Cori Phase II Preparations

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

    Announcements » Cori Phase II Preparations Cori Phase II Preparations May 9, 2016 by Rebecca Hartman-Baker We expect the first cabinets of Cori Phase II to arrive in CRT/Wang Hall on the LBL campus in July. NERSC personnel will immediately get to work on bringing the machine into production. Before the machine can be released to the NERSC user community, a number of tasks must be completed, some of which will have a direct impact on NERSC users. We've created the Cori Phase II Schedule page to

  20. Dartmouth Stellar Evolution Database and the ACS Survey of Galactic Globular Clusters II. Stellar Evolution Tracks, Isochrones, Luminosity Functions, and Synthetic Horizontal-Branch Models

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Dotter, A; Chaboyer, B; Jevremovic, D; Kostov, V; Baron, E; Ferguson, J; Sarajedini, A; Anderson, J

    Web tools are also available at the home page (http://stellar.dartmouth.edu/~models/index.html). These tools allow users to create isochrones and convert them to luminosity functions or create synthetic horizontal branch models.

  1. Scenarios for Deep Carbon Emission Reductions from Electricity by 2050 in Western North America using the Switch Electric Power Sector Planning Model: California's Carbon Challenge Phase II, Volume II

    SciTech Connect (OSTI)

    Nelson, James; Mileva, Ana; Johnston, Josiah; Kammen, Daniel; Wei, Max; Greenblatt, Jeffrey

    2014-01-01

    This study used a state-of-the-art planning model called SWITCH for the electric power system to investigate the evolution of the power systems of California and western North America from present-day to 2050 in the context of deep decarbonization of the economy. Researchers concluded that drastic power system carbon emission reductions were feasible by 2050 under a wide range of possible futures. The average cost of power in 2050 would range between $149 to $232 per megawatt hour across scenarios, a 21 to 88 percent increase relative to a business-as-usual scenario, and a 38 to 115 percent increase relative to the present-day cost of power. The power system would need to undergo sweeping change to rapidly decarbonize. Between present-day and 2030 the evolution of the Western Electricity Coordinating Council power system was dominated by implementing aggressive energy efficiency measures, installing renewable energy and gas-fired generation facilities and retiring coal-fired generation. Deploying wind, solar and geothermal power in the 2040 timeframe reduced power system emissions by displacing gas-fired generation. This trend continued for wind and solar in the 2050 timeframe but was accompanied by large amounts of new storage and long-distance high-voltage transmission capacity. Electricity storage was used primarily to move solar energy from the daytime into the night to charge electric vehicles and meet demand from electrified heating. Transmission capacity over the California border increased by 40 - 220 percent by 2050, implying that transmission siting, permitting, and regional cooperation will become increasingly important. California remained a net electricity importer in all scenarios investigated. Wind and solar power were key elements in power system decarbonization in 2050 if no new nuclear capacity was built. The amount of installed gas capacity remained relatively constant between present-day and 2050, although carbon capture and sequestration was

  2. Synthesis and properties of titanomagnetite (Fe3-xTixO4) nanoparticles: A tunable solid-state Fe(II/III) redox system

    SciTech Connect (OSTI)

    Pearce, Carolyn I.; Qafoku, Odeta; Liu, Juan; Arenholz, Elke; Heald, Steve M.; Kukkadapu, Ravi K.; Gorski, Christopher A.; Henderson, C. Michael B.; Rosso, Kevin M.

    2012-12-01

    Titanomagnetite (Fe3-xTixO4) nanoparticles were synthesized by room temperature aqueous precipitation, in which Ti(IV) replaces Fe(III) and is charge compensated by conversion of Fe(III) to Fe(II) in the unit cell. A comprehensive suite of tools was used to probe composition, structure, and magnetic properties down to site-occupancy level, emphasizing distribution and accessibility of Fe(II) as a function of x. Synthesis of nanoparticles in the range 0 ? x ? 0.6 was attempted; Ti, total Fe and Fe(II) content were verified by chemical analysis. TEM indicated homogeneous spherical 10 12 nm particles. ?-XRD and Mssbauer spectroscopy on anoxic aqueous suspensions verified the inverse spinel structure and Ti(IV) incorporation in the unit cell up to x ? 0.38, based on Fe(II)/Fe(III) ratio deduced from the unit cell edge and Mssbauer spectra. Nanoparticles with a higher value of x possessed a minor amorphous secondary Fe(II)/Ti(IV) phase. XANES/EXAFS indicated Ti(IV) incorporation in the octahedral sublattice (B-site) and proportional increases in Fe(II)/Fe(III) ratio. XA/XMCD indicate these increases arise from increasing B-site Fe(II), and that these charge-balancing equivalents segregate to those B-sites near particle surfaces. Dissolution studies showed that this segregation persists after release of Fe(II) into solution, in amounts systematically proportional to x and thus the Fe(II)/Fe(III) ratio. A mechanistic reaction model was developed entailing mobile B-site Fe(II) supplying a highly interactive surface phase that undergoes interfacial electron transfer with oxidants in solution, sustained by outward Fe(II) migration from particle interiors and concurrent inward migration of charge-balancing cationic vacancies in a ratio of 3:1.

  3. Modifications to toxic CUG RNAs induce structural stability, rescue mis-splicing in a myotonic dystrophy cell model and reduce toxicity in a myotonic dystrophy zebrafish model

    SciTech Connect (OSTI)

    deLorimier, Elaine; Coonrod, Leslie A.; Copperman, Jeremy; Taber, Alex; Reister, Emily E.; Sharma, Kush; Todd, Peter K.; Guenza, Marina G.; Berglund, J. Andrew

    2014-10-10

    In this study, CUG repeat expansions in the 3' UTR of dystrophia myotonica protein kinase (DMPK) cause myotonic dystrophy type 1 (DM1). As RNA, these repeats elicit toxicity by sequestering splicing proteins, such as MBNL1, into proteinRNA aggregates. Structural studies demonstrate that CUG repeats can form A-form helices, suggesting that repeat secondary structure could be important in pathogenicity. To evaluate this hypothesis, we utilized structure-stabilizing RNA modifications pseudouridine (?) and 2'-O-methylation to determine if stabilization of CUG helical conformations affected toxicity. CUG repeats modified with ? or 2'-O-methyl groups exhibited enhanced structural stability and reduced affinity for MBNL1. Molecular dynamics and X-ray crystallography suggest a potential water-bridging mechanism for ?-mediated CUG repeat stabilization. ? modification of CUG repeats rescued mis-splicing in a DM1 cell model and prevented CUG repeat toxicity in zebrafish embryos. This study indicates that the structure of toxic RNAs has a significant role in controlling the onset of neuromuscular diseases.

  4. Modifications to toxic CUG RNAs induce structural stability, rescue mis-splicing in a myotonic dystrophy cell model and reduce toxicity in a myotonic dystrophy zebrafish model

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

    deLorimier, Elaine; Coonrod, Leslie A.; Copperman, Jeremy; Taber, Alex; Reister, Emily E.; Sharma, Kush; Todd, Peter K.; Guenza, Marina G.; Berglund, J. Andrew

    2014-10-10

    In this study, CUG repeat expansions in the 3' UTR of dystrophia myotonica protein kinase (DMPK) cause myotonic dystrophy type 1 (DM1). As RNA, these repeats elicit toxicity by sequestering splicing proteins, such as MBNL1, into protein–RNA aggregates. Structural studies demonstrate that CUG repeats can form A-form helices, suggesting that repeat secondary structure could be important in pathogenicity. To evaluate this hypothesis, we utilized structure-stabilizing RNA modifications pseudouridine (Ψ) and 2'-O-methylation to determine if stabilization of CUG helical conformations affected toxicity. CUG repeats modified with Ψ or 2'-O-methyl groups exhibited enhanced structural stability and reduced affinity for MBNL1. Molecular dynamicsmore » and X-ray crystallography suggest a potential water-bridging mechanism for Ψ-mediated CUG repeat stabilization. Ψ modification of CUG repeats rescued mis-splicing in a DM1 cell model and prevented CUG repeat toxicity in zebrafish embryos. This study indicates that the structure of toxic RNAs has a significant role in controlling the onset of neuromuscular diseases.« less

  5. Refinement of Modeling Techniques for the Structural Evaluation of Hanford Single-Shell Nuclear Waste Storage Tanks

    SciTech Connect (OSTI)

    Karri, Naveen K.; Rinker, Michael W.; Johnson, Kenneth I.; Bapanapalli, Satish K.

    2012-03-01

    Abstract: A total of 149 tanks out of 177 at the Hanford Site (in Washington State, USA) belong to the first generation of underground nuclear waste storage tanks known as single shell tanks (SSTs). These tanks were constructed between 1943 and 1964 and are well beyond their design life. All the SSTs had been removed from active service by November 1980 and have been later interim stabilized by removing the pumpable liquids. The remaining waste in the tanks is in the form of salt cake and sludge awaiting r permanent disposal.. The evaluation of the structural integrity of these tanks is of utmost importance not only for the continued safe storage of the waste until waste retrieval and closure, but also to assure safe retrieval and closure operations. This article discusses the structural analysis approach, modeling challenges and issues encountered during the ongoing analysis of record (AOR) for evaluating the structural integrity of the SSTs. There are several geometrical and material nonlinearities and uncertainties to be dealt with while performing the modern finite element analysis of these tanks. Several studies were conducted to refine the models in order to minimize modeling artifacts introduced by soil arching, boundary effects, concrete cracking, and concrete-soil interface behavior. The analysis takes into account the temperature history of the tanks and allowable mechanical operating loads of these tanks for proper estimation of creep strains and thermal degradation of material properties. The loads imposed in the AOR models also include anticipated loads that these tanks may see during waste retrieval and closure. Due to uncertainty in a number of inputs to the models, sensitivity studies were conducted to address questions related to the boundary conditions to realistically or conservatively represent the influence of surrounding tanks in a tank farm, the influence of backfill excavation slope, the extent of backfill and the total extent of undisturbed

  6. Molecular simulation of structure and diffusion at smectite-water interfaces: Using expanded clay interlayers as model nanopores

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

    Greathouse, Jeffery A.; Hart, David; Bowers, Geoffrey M.; Kirkpatrick, R. James; Cygan, Randall Timothy

    2015-07-20

    In geologic settings relevant to a number of extraction and potential sequestration processes, nanopores bounded by clay mineral surfaces play a critical role in the transport of aqueous species. Solution structure and dynamics at clay–water interfaces are quite different from their bulk values, and the spatial extent of this disruption remains a topic of current interest. We have used molecular dynamics simulations to investigate the structure and diffusion of aqueous solutions in clay nanopores approximately 6 nm thick, comparing the effect of clay composition with model Na-hectorite and Na-montmorillonite surfaces. In addition to structural properties at the interface, water andmore » ion diffusion coefficients were calculated within each aqueous layer at the interface, as well as in the central bulk-like region of the nanopore. The results show similar solution structure and diffusion properties at each surface, with subtle differences in sodium adsorption complexes and water structure in the first adsorbed layer due to different arrangements of layer hydroxyl groups in the two clay models. Interestingly, the extent of surface disruption on bulk-like solution structure and diffusion extends to only a few water layers. Additionally, a comparison of sodium ion residence times confirms similar behavior of inner-sphere and outer-sphere surface complexes at each clay surface, but ~1% of sodium ions adsorb in ditrigonal cavities on the hectorite surface. Thus, the presence of these anhydrous ions is consistent with highly immobile anhydrous ions seen in previous nuclear magnetic resonance spectroscopic measurements of hectorite pastes.« less

  7. Developing regionalized models of lithospheric thickness and velocity structure across Eurasia and the Middle East from jointly inverting P-wave and S-wave receiver functions with Rayleigh wave group and phase velocities

    SciTech Connect (OSTI)

    Julia, J; Nyblade, A; Hansen, S; Rodgers, A; Matzel, E

    2009-07-06

    In this project, we are developing models of lithospheric structure for a wide variety of tectonic regions throughout Eurasia and the Middle East by regionalizing 1D velocity models obtained by jointly inverting P-wave and S-wave receiver functions with Rayleigh wave group and phase velocities. We expect the regionalized velocity models will improve our ability to predict travel-times for local and regional phases, such as Pg, Pn, Sn and Lg, as well as travel-times for body-waves at upper mantle triplication distances in both seismic and aseismic regions of Eurasia and the Middle East. We anticipate the models will help inform and strengthen ongoing and future efforts within the NNSA labs to develop 3D velocity models for Eurasia and the Middle East, and will assist in obtaining model-based predictions where no empirical data are available and for improving locations from sparse networks using kriging. The codes needed to conduct the joint inversion of P-wave receiver functions (PRFs), S-wave receiver functions (SRFs), and dispersion velocities have already been assembled as part of ongoing research on lithospheric structure in Africa. The methodology has been tested with synthetic 'data' and case studies have been investigated with data collected at an open broadband stations in South Africa. PRFs constrain the size and S-P travel-time of seismic discontinuities in the crust and uppermost mantle, SRFs constrain the size and P-S travel-time of the lithosphere-asthenosphere boundary, and dispersion velocities constrain average S-wave velocity within frequency-dependent depth-ranges. Preliminary results show that the combination yields integrated 1D velocity models local to the recording station, where the discontinuities constrained by the receiver functions are superimposed to a background velocity model constrained by the dispersion velocities. In our first year of this project we will (i) generate 1D velocity models for open broadband seismic stations in the

  8. Structural analysis of three global land models on carbon cycle simulations using a traceability framework

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

    Rafique, R.; Xia, J.; Hararuk, O.; Luo, Y.

    2014-06-27

    Modeled carbon (C) storage capacity is largely determined by the C residence time and net primary productivity (NPP). Extensive research has been done on NPP dynamics but the residence time and their relationships with C storage are much less studied. In this study, we implemented a traceability analysis to understand the modeled C storage and residence time in three land surface models: CSIRO's Atmosphere Biosphere Land Exchange (CABLE) with 9 C pools, Community Land Model (version 3.5) combined with Carnegie-Ames-Stanford Approach (CLM3.5-CASA) with 12 C pools and Community Land Model (version 4) (CLM4) with 26 C pools. The globally averagedmoreC storage and residence time was computed at both individual pool and total ecosystem levels. The spatial distribution of total ecosystem C storage and residence time differ greatly among the three models. The CABLE model showed a closer agreement with measured C storage and residence time in plant and soil pools than CLM3.5-CASA and CLM4. However, CLM3.5-CASA and CLM4 were close to each other in modeled C storage but not with measured data. CABLE stores more C in root whereas CLM3.5-CASA and CLM4 store more C in woody pools, partly due to differential NPP allocation in respective pools. The C residence time in individual C pools is greatly different among models, largely because of different transfer coefficient values among pools. CABLE had higher bulk residence time for soil C pools than the other two models. Overall, the traceability analysis used in this study can help fully characterizes the behavior of complex land models.less

  9. Electronic Structure And Spectroscopy of 'Superoxidized' Iron Centers in Model Systems: Theoretical And Experimental Trends

    SciTech Connect (OSTI)

    Berry, J.F.; George, S.DeBeer; Neese, F.

    2009-05-12

    Recent advances in synthetic chemistry have led to the discovery of superoxidized iron centers with valencies Fe(V) and Fe(VI) [K. Meyer et al., J. Am. Chem. Soc., 1999, 121, 4859-4876; J. F. Berry et al., Science, 2006, 312, 1937-1941; F. T. de Oliveira et al., Science, 2007, 315, 835-838.]. Furthermore, in recent years a number of high-valent Fe(IV) species have been found as reaction intermediates in metalloenzymes and have also been characterized in model systems [C. Krebs et al., Acc. Chem. Res., 2007, 40, 484-492; L. Que, Jr, Acc. Chem. Res., 2007, 40, 493-500.]. These species are almost invariably stabilized by a highly basic ligand X{sup n-} which is either O{sup 2-} or N{sup 3-}. The differences in structure and bonding between oxo- and nitrido species as a function of oxidation state and their consequences on the observable spectroscopic properties have never been carefully assessed. Hence, fundamental differences between high-valent iron complexes having either Fe=O or Fe=N multiple bonds have been probed computationally in this work in a series of hypothetical trans-[FeO(NH{sub 3}){sub 4}OH]{sup +/2+/3+} (1-3) and trans-[FeN(NH{sub 3}){sub 4}OH]{sup 0/+/2+} (4-6) complexes. All computational properties are permeated by the intrinsically more covalent character of the Fe=N multiple bond as compared to the Fe=O bond. This difference is likely due to differences in Z* between N and O that allow for better orbital overlap to occur in the case of the Fe=N multiple bond. Spin-state energetics were addressed using elaborate multireference ab initio computations that show that all species 1-6 have an intrinsic preference for the low-spin state, except in the case of 1 in which S = 1 and S = 2 states are very close in energy. In addition to Moessbauer parameters, g-tensors, zero-field splitting and iron hyperfine couplings, X-ray absorption Fe K pre-edge spectra have been simulated using time-dependent DFT methods for the first time for a series of compounds

  10. Eu{sub 3}F{sub 4}S{sub 2}: Synthesis, crystal structure, and magnetic properties of the mixed-valent europium(II,III) fluoride sulfide EuF{sub 2}.(EuFS){sub 2}

    SciTech Connect (OSTI)

    Grossholz, Hagen; Hartenbach, Ingo; Kotzyba, Gunter; Poettgen, Rainer; Trill, Henning; Mosel, Bernd D.; Schleid, Thomas

    2009-11-15

    Using the method to synthesize rare-earth metal(III) fluoride sulfides MFS (M=Y, La, Ce-Lu), in some cases we were able to obtain mixed-valent compounds such as Yb{sub 3}F{sub 4}S{sub 2} instead. With Eu{sub 3}F{sub 4}S{sub 2} another isotypic representative has now been synthesized. Eu{sub 3}F{sub 4}S{sub 2} (tetragonal, I4/mmm, a=400.34(2), c=1928.17(9) pm, Z=2) is obtained from the reaction of metallic europium, elemental sulfur, and europium trifluoride in a molar ratio of 5:6:4 within seven days at 850 deg. C in silica-jacketed gas-tightly sealed platinum ampoules. The single-phase product consists of black plate-shaped single crystals with a square cross section, which can be obtained from a flux using equimolar amounts of NaCl as fluxing agent. The crystal structure is best described as an intergrowth structure, in which one layer of CaF{sub 2}-type EuF{sub 2} is followed by two layers of PbFCl-type EuFS when sheeted parallel to the (001) plane. Accordingly there are two chemically and crystallographically different europium cations present. One of them (Eu{sup 2+}) is coordinated by eight fluoride anions in a cubic fashion, the other one (Eu{sup 3+}) exhibits a monocapped square antiprismatic coordination sphere with four F{sup -} and five S{sup 2-} anions. Although the structural ordering of the different charged europium cations is plausible, a certain amount of charge delocalization with some polaron activity has to take place, which is suggested by the black color of the title compound. Temperature dependent magnetic susceptibility measurements of Eu{sub 3}F{sub 4}S{sub 2} show Curie-Weiss behavior with an experimental magnetic moment of 8.19(5) mu{sub B} per formula unit and a paramagnetic Curie temperature of 0.3(2) K. No magnetic ordering is observed down to 4.2 K. In accordance with an ionic formula splitting like (Eu{sup II})(Eu{sup III}){sub 2}F{sub 4}S{sub 2} only one third of the europium centers in Eu{sub 3}F{sub 4}S{sub 2} carry permanent

  11. Structure of AgI-doped Ge-In-S glasses: Experiment, reverse Monte Carlo modelling, and density functional calculations

    SciTech Connect (OSTI)

    Chrissanthopoulos, A.; Jovari, P.; Kaban, I.; Gruner, S.; Kavetskyy, T.; Borc, J.; Wang, W.; Ren, J.; Chen, G.; Yannopoulos, S.N.

    2012-08-15

    We report an investigation of the structure and vibrational modes of Ge-In-S-AgI bulk glasses using X-ray diffraction, EXAFS spectroscopy, Reverse Monte-Carlo (RMC) modelling, Raman spectroscopy, and density functional theoretical (DFT) calculations. The combination of these techniques made it possible to elucidate the short- and medium-range structural order of these glasses. Data interpretation revealed that the AgI-free glass structure is composed of a network where GeS{sub 4/2} tetrahedra are linked with trigonal InS{sub 3/2} units; S{sub 3/2}Ge-GeS{sub 3/2} ethane-like species linked with InS{sub 4/2}{sup -} tetrahedra form sub-structures which are dispersed in the network structure. The addition of AgI into the Ge-In-S glassy matrix causes appreciable structural changes, enriching the Indium species with Iodine terminal atoms. The existence of trigonal species InS{sub 2/2}I and tetrahedral units InS{sub 3/2}I{sup -} and InS{sub 2/2}I{sub 2}{sup -} is compatible with the EXAFS and RMC analysis. Their vibrational properties (harmonic frequencies and Raman activities) calculated by DFT are in very good agreement with the experimental values determined by Raman spectroscopy. - Graphical abstract: Experiment (XRD, EXAFS, RMC, Raman scattering) and density functional calculations are employed to study the structure of AgI-doped Ge-In-S glasses. The role of mixed structural units as illustrated in the figure is elucidated. Highlights: Black-Right-Pointing-Pointer Doping Ge-In-S glasses with AgI causes significant changes in glass structure. Black-Right-Pointing-Pointer Experiment and DFT are combined to elucidate short- and medium-range structural order. Black-Right-Pointing-Pointer Indium atoms form both (InS{sub 4/2}){sup -} tetrahedra and InS{sub 3/2} planar triangles. Black-Right-Pointing-Pointer (InS{sub 4/2}){sup -} tetrahedra bond to (S{sub 3/2}Ge-GeS{sub 3/2}){sup 2+} ethane-like units forming neutral sub-structures. Black-Right-Pointing-Pointer Mixed

  12. Observed and modeled patterns of covariability between low-level cloudiness and the structure of the trade-wind layer

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

    Nuijens, Louise; Medeiros, Brian; Sandu, Irina; Ahlgrimm, Maike

    2015-11-06

    We present patterns of covariability between low-level cloudiness and the trade-wind boundary layer structure using long-term measurements at a site representative of dynamical regimes with moderate subsidence or weak ascent. We compare these with ECMWF’s Integrated Forecast System and 10 CMIP5 models. By using single-time step output at a single location, we find that models can produce a fairly realistic trade-wind layer structure in long-term means, but with unrealistic variability at shorter-time scales. The unrealistic variability in modeled cloudiness near the lifting condensation level (LCL) is due to stronger than observed relationships with mixed-layer relative humidity (RH) and temperature stratificationmore » at the mixed-layer top. Those relationships are weak in observations, or even of opposite sign, which can be explained by a negative feedback of convection on cloudiness. Cloudiness near cumulus tops at the tradewind inversion instead varies more pronouncedly in observations on monthly time scales, whereby larger cloudiness relates to larger surface winds and stronger trade-wind inversions. However, these parameters appear to be a prerequisite, rather than strong controlling factors on cloudiness, because they do not explain submonthly variations in cloudiness. Models underestimate the strength of these relationships and diverge in particular in their responses to large-scale vertical motion. No model stands out by reproducing the observed behavior in all respects. As a result, these findings suggest that climate models do not realistically represent the physical processes that underlie the coupling between trade-wind clouds and their environments in present-day climate, which is relevant for how we interpret modeled cloud feedbacks.« less

  13. Observed and modeled patterns of covariability between low-level cloudiness and the structure of the trade-wind layer

    SciTech Connect (OSTI)

    Nuijens, Louise; Medeiros, Brian; Sandu, Irina; Ahlgrimm, Maike

    2015-11-06

    We present patterns of covariability between low-level cloudiness and the trade-wind boundary layer structure using long-term measurements at a site representative of dynamical regimes with moderate subsidence or weak ascent. We compare these with ECMWF’s Integrated Forecast System and 10 CMIP5 models. By using single-time step output at a single location, we find that models can produce a fairly realistic trade-wind layer structure in long-term means, but with unrealistic variability at shorter-time scales. The unrealistic variability in modeled cloudiness near the lifting condensation level (LCL) is due to stronger than observed relationships with mixed-layer relative humidity (RH) and temperature stratification at the mixed-layer top. Those relationships are weak in observations, or even of opposite sign, which can be explained by a negative feedback of convection on cloudiness. Cloudiness near cumulus tops at the tradewind inversion instead varies more pronouncedly in observations on monthly time scales, whereby larger cloudiness relates to larger surface winds and stronger trade-wind inversions. However, these parameters appear to be a prerequisite, rather than strong controlling factors on cloudiness, because they do not explain submonthly variations in cloudiness. Models underestimate the strength of these relationships and diverge in particular in their responses to large-scale vertical motion. No model stands out by reproducing the observed behavior in all respects. As a result, these findings suggest that climate models do not realistically represent the physical processes that underlie the coupling between trade-wind clouds and their environments in present-day climate, which is relevant for how we interpret modeled cloud feedbacks.

  14. Vehicle Technologies Office Merit Review 2014: Validation of Material Models for Automotive Carbon Fiber Composite Structures

    Broader source: Energy.gov [DOE]

    Presentation given by General Motors at 2014 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about validation of material models...

  15. RELAP5/MOD3 code manual: Code structure, system models, and solution methods. Volume 1

    SciTech Connect (OSTI)

    1995-08-01

    The RELAP5 code has been developed for best estimate transient simulation of light water reactor coolant systems during postulated accidents. The code models the coupled behavior of the reactor coolant system and the core for loss-of-coolant accidents, and operational transients, such as anticipated transient without scram, loss of offsite power, loss of feedwater, and loss of flow. A generic modeling, approach is used that permits simulating a variety of thermal hydraulic systems. Control system and secondary system components are included to permit modeling of plant controls, turbines, condensers, and secondary feedwater systems. RELAP5/MOD3 code documentation is divided into seven volumes: Volume I provides modeling theory and associated numerical schemes.

  16. Modeling and Algorithmic Approaches to Constitutively-Complex, Micro-structured Fluids

    SciTech Connect (OSTI)

    Forest, Mark Gregory

    2014-05-06

    The team for this Project made significant progress on modeling and algorithmic approaches to hydrodynamics of fluids with complex microstructure. Our advances are broken down into modeling and algorithmic approaches. In experiments a driven magnetic bead in a complex fluid accelerates out of the Stokes regime and settles into another apparent linear response regime. The modeling explains the take-off as a deformation of entanglements, and the longtime behavior is a nonlinear, far-from-equilibrium property. Furthermore, the model has predictive value, as we can tune microstructural properties relative to the magnetic force applied to the bead to exhibit all possible behaviors. Wave-theoretic probes of complex fluids have been extended in two significant directions, to small volumes and the nonlinear regime. Heterogeneous stress and strain features that lie beyond experimental capability were studied. It was shown that nonlinear penetration of boundary stress in confined viscoelastic fluids is not monotone, indicating the possibility of interlacing layers of linear and nonlinear behavior, and thus layers of variable viscosity. Models, algorithms, and codes were developed and simulations performed leading to phase diagrams of nanorod dispersion hydrodynamics in parallel shear cells and confined cavities representative of film and membrane processing conditions. Hydrodynamic codes for polymeric fluids are extended to include coupling between microscopic and macroscopic models, and to the strongly nonlinear regime.

  17. Limon II | Open Energy Information

    Open Energy Info (EERE)

    II Jump to: navigation, search Name Limon II Facility Limon II Sector Wind energy Facility Type Commercial Scale Wind Facility Status In Service Owner NextEra Energy Resources...

  18. Preliminary PBFA II design

    SciTech Connect (OSTI)

    Johnson, D. L.; VanDevender, J. P.; Martin, T. H.

    1980-01-01

    The upgrade of Sandia National Laboratories particle beam fusion accelerator, PBFA I, to PBFA II presents several interesting and challenging pulsed power design problems. PBFA II requires increasing the PBFA I output parameters from 2 MV, 30 TW, 1 MJ to 4 MV, 100 TW, 3.5 MJ with the constraint of using much of the same PBFA I hardware. The increased PBFA II output will be obtained by doubling the number of modules (from 36 to 72), increasing the primary energy storage (from 4 MJ to 15 MJ), lowering the pulse forming line (PFL) output impedance, and adding a voltage doubling network.

  19. Topo II: An Enzyme Target for Antibacterial and Cancer Drugs

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

    Topo II: An Enzyme Target for Antibacterial and Cancer Drugs Print The veil has finally been lifted on an enzyme that is critical to the process of DNA transcription and replication and is a prime target of antibacterial and anticancer drugs. Researchers at Berkeley Lab and the University of California, Berkeley, have produced the first three-dimensional structural images of a DNA-bound type II topoisomerase (topo II) that is responsible for untangling coiled strands of the chromosome during

  20. Topo II: An Enzyme Target for Antibacterial and Cancer Drugs

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

    Topo II: An Enzyme Target for Antibacterial and Cancer Drugs Print The veil has finally been lifted on an enzyme that is critical to the process of DNA transcription and replication and is a prime target of antibacterial and anticancer drugs. Researchers at Berkeley Lab and the University of California, Berkeley, have produced the first three-dimensional structural images of a DNA-bound type II topoisomerase (topo II) that is responsible for untangling coiled strands of the chromosome during

  1. Topo II: An Enzyme Target for Antibacterial and Cancer Drugs

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

    Topo II: An Enzyme Target for Antibacterial and Cancer Drugs Print The veil has finally been lifted on an enzyme that is critical to the process of DNA transcription and replication and is a prime target of antibacterial and anticancer drugs. Researchers at Berkeley Lab and the University of California, Berkeley, have produced the first three-dimensional structural images of a DNA-bound type II topoisomerase (topo II) that is responsible for untangling coiled strands of the chromosome during

  2. Topo II: An Enzyme Target for Antibacterial and Cancer Drugs

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

    Topo II: An Enzyme Target for Antibacterial and Cancer Drugs Print The veil has finally been lifted on an enzyme that is critical to the process of DNA transcription and replication and is a prime target of antibacterial and anticancer drugs. Researchers at Berkeley Lab and the University of California, Berkeley, have produced the first three-dimensional structural images of a DNA-bound type II topoisomerase (topo II) that is responsible for untangling coiled strands of the chromosome during

  3. A surface structural approach to ion adsorption: The charge distribution (CD) model

    SciTech Connect (OSTI)

    Hiemstra, T.; Van Riemsdijk, W.H.

    1996-05-10

    Cation and anion adsorption at the solid/solution interface of metal hydroxides plays an important role in several fields of chemistry, including colloid and interface chemistry, soil chemistry and geochemistry, aquatic chemistry, environmental chemistry, catalysis, and chemical engineering. An ion adsorption model for metal hydroxides has been developed which deals with the observation that in the case of inner sphere complex formation only part of the surface complex is incorporated into the surface by a ligand exchange reaction while the other part is located in the Stern layer. The charge distribution (CD) concept of Pauling, used previously in the multi site complexation (MUSIC) model approach, is extended to account for adsorbed surface complexes. In the new model, surface complexes are not treated as point charges, but are considered as having a spatial distribution of charge in the interfacial region. The new CD model can describe within a single conceptual framework all important experimental adsorption phenomena, taking into account the chemical composition of the crystal surface. The CD model has been applied to one of the most difficult and challenging ion adsorption phenomena, i.e., PO{sub 4} adsorption on goethite, and successfully describes simultaneously the basic charging behavior of goethite, the concentration, pH, and salt dependency of adsorption, the shifts in the zeta potentials and isoelectric point (IEP), and the OH/P exchange ratio. This is all achieved within the constraint that the experimental surface speciation found from in situ IR spectroscopy is also described satisfactorily.

  4. Luz II | Open Energy Information

    Open Energy Info (EERE)

    II Jump to: navigation, search Name: Luz II Place: Jerusalem, Israel Zip: 91450 Sector: Solar Product: Jerusalem-based utility-scale solar power plant developer. Coordinates:...

  5. PARS II Training Materials

    Broader source: Energy.gov [DOE]

    PARS II presentation hand-outs and step-by-step "how to" exercises for each course are available for download. Users who are attending Web classes should download these documents prior to attending...

  6. Network II Database

    Energy Science and Technology Software Center (OSTI)

    1994-11-07

    The Oak Ridge National Laboratory (ORNL) Rail and Barge Network II Database is a representation of the rail and barge system of the United States. The network is derived from the Federal Rail Administration (FRA) rail database.

  7. _Part II - Contract Clauses

    National Nuclear Security Administration (NNSA)

    M0572 dated 3215 Contract DE-AC04-94AL85000 Modification No. M202 Page I - 1 Part II - Contract Clauses Section I TABLE OF CONTENTS 1. FAR 52.202-1 DEFINITIONS (JAN 2012)...

  8. Dynamic modeling of injection-induced fault reactivation and ground motion and impact on surface structures and human perception

    SciTech Connect (OSTI)

    Rutqvist, Jonny; Cappa, Frederic; Rinaldi, Antonio P.; Godano, Maxime

    2014-12-31

    We summarize recent modeling studies of injection-induced fault reactivation, seismicity, and its potential impact on surface structures and nuisance to the local human population. We used coupled multiphase fluid flow and geomechanical numerical modeling, dynamic wave propagation modeling, seismology theories, and empirical vibration criteria from mining and construction industries. We first simulated injection-induced fault reactivation, including dynamic fault slip, seismic source, wave propagation, and ground vibrations. From co-seismic average shear displacement and rupture area, we determined the moment magnitude to about Mw = 3 for an injection-induced fault reactivation at a depth of about 1000 m. We then analyzed the ground vibration results in terms of peak ground acceleration (PGA), peak ground velocity (PGV), and frequency content, with comparison to the U.S. Bureau of Mines vibration criteria for cosmetic damage to buildings, as well as human-perception vibration limits. For the considered synthetic Mw = 3 event, our analysis showed that the short duration, high frequency ground motion may not cause any significant damage to surface structures, and would not cause, in this particular case, upward CO2 leakage, but would certainly be felt by the local population.

  9. Reducing computation in an i-vector speaker recognition system using a tree-structured universal background model

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

    McClanahan, Richard; De Leon, Phillip L.

    2014-08-20

    The majority of state-of-the-art speaker recognition systems (SR) utilize speaker models that are derived from an adapted universal background model (UBM) in the form of a Gaussian mixture model (GMM). This is true for GMM supervector systems, joint factor analysis systems, and most recently i-vector systems. In all of the identified systems, the posterior probabilities and sufficient statistics calculations represent a computational bottleneck in both enrollment and testing. We propose a multi-layered hash system, employing a tree-structured GMM–UBM which uses Runnalls’ Gaussian mixture reduction technique, in order to reduce the number of these calculations. Moreover, with this tree-structured hash, wemore » can trade-off reduction in computation with a corresponding degradation of equal error rate (EER). As an example, we also reduce this computation by a factor of 15× while incurring less than 10% relative degradation of EER (or 0.3% absolute EER) when evaluated with NIST 2010 speaker recognition evaluation (SRE) telephone data.« less

  10. Dynamic modeling of injection-induced fault reactivation and ground motion and impact on surface structures and human perception

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

    Rutqvist, Jonny; Cappa, Frederic; Rinaldi, Antonio P.; Godano, Maxime

    2014-12-31

    We summarize recent modeling studies of injection-induced fault reactivation, seismicity, and its potential impact on surface structures and nuisance to the local human population. We used coupled multiphase fluid flow and geomechanical numerical modeling, dynamic wave propagation modeling, seismology theories, and empirical vibration criteria from mining and construction industries. We first simulated injection-induced fault reactivation, including dynamic fault slip, seismic source, wave propagation, and ground vibrations. From co-seismic average shear displacement and rupture area, we determined the moment magnitude to about Mw = 3 for an injection-induced fault reactivation at a depth of about 1000 m. We then analyzed themore » ground vibration results in terms of peak ground acceleration (PGA), peak ground velocity (PGV), and frequency content, with comparison to the U.S. Bureau of Mines’ vibration criteria for cosmetic damage to buildings, as well as human-perception vibration limits. For the considered synthetic Mw = 3 event, our analysis showed that the short duration, high frequency ground motion may not cause any significant damage to surface structures, and would not cause, in this particular case, upward CO2 leakage, but would certainly be felt by the local population.« less

  11. Description and assessment of structural and temperature models in the FRAP-T6 code. [PWR; BWR

    SciTech Connect (OSTI)

    Siefken, L.J.

    1983-01-01

    The FRAP-T6 code was developed at the Idaho National Engineering Laboratory (INEL) for the purpose of calculating the transient performance of light water reactor fuel rods during reactor transients ranging from mild operational transients to severe hypothetical loss-of-coolant accidents. An important application of the FRAP-T6 code is to calculate the structural performance of fuel rod cladding. The capabilities of the FRAP-T6 code are assessed by comparisons of code calculations with the measurements of several hundred in-pile experiments on fuel rods. The results of the assessments show that the code accurately and efficiently models the structural and thermal response of fuel rods.

  12. Model Based Structural Evaluation & Design of Overpack Container for Bag-Buster Processing of TRU Waste Drums

    SciTech Connect (OSTI)

    D. T. Clark; A. S. Siahpush; G. L. Anderson

    2004-07-01

    This paper describes a materials and computational model based analysis utilized to design an engineered overpack container capable of maintaining structural integrity for confinement of transuranic wastes undergoing the cryo-vacuum stress based Bag-Buster process and satisfying DOT 7A waste package requirements. The engineered overpack is a key component of the Ultra-BagBuster process/system being commercially developed by UltraTech International for potential DOE applications to non-intrusively breach inner confinement layers (poly bags/packaging) within transuranic (TRU) waste drums. This system provides a lower cost/risk approach to mitigate hydrogen gas concentration buildup limitations on transport of high alpha activity organic transuranic wastes. Four evolving overpack design configurations and two materials (low carbon steel and 300 series stainless) were considered and evaluated using non-linear finite element model analyses of structural response. Properties comparisons show that 300-series stainless is required to provide assurance of ductility and structural integrity at both room and cryogenic temperatures. The overpack designs were analyzed for five accidental drop impact orientations onto an unyielding surface (dropped flat on bottom, bottom corner, side, top corner, and top). The first three design configurations failed the bottom and top corner drop orientations (flat bottom, top, and side plates breached or underwent material failure). The fourth design utilized a protruding rim-ring (skirt) below the overpacks bottom plate and above the overpacks lid plate to absorb much of the impact energy and maintained structural integrity under all accidental drop loads at both room and cryogenic temperature conditions. Selected drop testing of the final design will be required to confirm design performance.

  13. Exploration and Modeling of Structural changes in Waste Glass Under Corrosion

    SciTech Connect (OSTI)

    Pantano, Carlos; Ryan, Joseph; Strachan, Denis

    2013-11-10

    Vitrification is currently the world-wide treatment of choice for the disposition of high-level nuclear wastes. In glasses, radionuclides are atomistically bonded into the solid, resulting in a highly durable product, with borosilicate glasses exhibiting particularly excellent durability in water. Considering that waste glass is designed to retain the radionuclides within the waste form for long periods, it is important to understand the long-term stability of these materials when they react in the environment, especially in the presence of water. Based on a number of previous studies, there is general consensus regarding the mechanisms controlling the initial rate of nuclear waste glass dissolution. Agreement regarding the cause of the observed decrease in dissolution rate at extended times, however, has been elusive. Two general models have been proposed to explain this behavior, and it has been concluded that both concepts are valid and must be taken into account when considering the decrease in dissolution rate. Furthermore, other processes such as water diffusion, ion exchange, and precipitation of mineral phases onto the glass surface may occur in parallel with dissolution of the glass and can influence long-term performance. Our proposed research will address these issues through a combination of aqueous-phase dissolution/reaction experiments and probing of the resulting surface layers with state-of-the-art analytical methods. These methods include solid-state nuclear magnetic resonance (SSNMR) and time-of-flight secondary ion mass spectrometry (TOF-SIMS). The resulting datasets will then be coupled with computational chemistry and reaction-rate modeling to address the most persistent uncertainties in the understanding of glass corrosion, which indeed have limited the performance of the best corrosion models to date. With an improved understanding of corrosion mechanisms, models can be developed and improved that, while still conservative, take advantage of

  14. Predicted Geology of the Pahute Mesa-Oasis Valley Phase II Drilling Initiative

    SciTech Connect (OSTI)

    NSTec Environmental Restoration

    2009-04-20

    Pahute MesaOasis Valley (PM-OV) Phase II drilling will occur within an area that encompasses approximately 117 square kilometers (45 square miles) near the center of the Phase I PM-OV hydrostratigraphic framework model area. The majority of the investigation area lies within dissected volcanic terrain between Pahute Mesa on the north and Timber Mountain on the south. This area consists of a complex distribution of volcanic tuff and lava of generally rhyolitic composition erupted from nearby calderas and related vents. Several large buried volcanic structural features control the distribution of volcanic units in the investigation area. The Area 20 caldera, including its structural margin and associated caldera collapse collar, underlies the northeastern portion of the investigation area. The southern half of the investigation area lies within the northwestern portion of the Timber Mountain caldera complex, including portions of the caldera moat and resurgent dome. Another significant structural feature in the area is the west-northwest-trending Northern Timber Mountain moat structural zone, which bisects the northern portion of the investigation area and forms a structural bench. The proposed wells of the UGTA Phase II drilling initiative can be grouped into four generalized volcanic structural domains based on the stratigraphic distribution and structural position of the volcanic rocks in the upper 1,000 meters (3,300 feet) of the crust, a depth that represents the approximate planned total depths of the proposed wells.

  15. User manual for AQUASTOR: a computer model for cost analysis of aquifer thermal-energy storage oupled with district-heating or cooling systems. Volume II. Appendices

    SciTech Connect (OSTI)

    Huber, H.D.; Brown, D.R.; Reilly, R.W.

    1982-04-01

    A computer model called AQUASTOR was developed for calculating the cost of district heating (cooling) using thermal energy supplied by an aquifer thermal energy storage (ATES) system. the AQUASTOR Model can simulate ATES district heating systems using stored hot water or ATES district cooling systems using stored chilled water. AQUASTOR simulates the complete ATES district heating (cooling) system, which consists of two prinicpal parts: the ATES supply system and the district heating (cooling) distribution system. The supply system submodel calculates the life-cycle cost of thermal energy supplied to the distribution system by simulating the technical design and cash flows for the exploration, development, and operation of the ATES supply system. The distribution system submodel calculates the life-cycle cost of heat (chill) delivered by the distribution system to the end-users by simulating the technical design and cash flows for the construction and operation of the distribution system. The model combines the technical characteristics of the supply system and the technical characteristics of the distribution system with financial and tax conditions for the entities operating the two systems into one techno-economic model. This provides the flexibility to individually or collectively evaluate the impact of different economic and technical parameters, assumptions, and uncertainties on the cost of providing district heating (cooling) with an ATES system. This volume contains all the appendices, including supply and distribution system cost equations and models, descriptions of predefined residential districts, key equations for the cooling degree-hour methodology, a listing of the sample case output, and appendix H, which contains the indices for supply input parameters, distribution input parameters, and AQUASTOR subroutines.

  16. Hadron structure in a simple model of quark/nuclear matter

    SciTech Connect (OSTI)

    Horowitz, C. J.; Moniz, Ernest J.; Negele, J. W.

    1985-04-01

    We study a simple model for one-dimensional hadron matter with many of the essential features needed for examining the transition from nuclear to quark matter and the limitations of models based upon hadron rather than quark degrees of freedom. The dynamics are generated entirely by the quark confining force and exchange symmetry. Using Monte Carlo techniques, the ground-state energy, single-quark momentum distribution, and quark correlation function are calculated for uniform matter as a function of density. The quark confinement scale in the medium increases substantially with increasing density. This change is evident in the correlation function and momentum distribution, in qualitative agreement with the changes observed in deep-inelastic lepton scattering. Nevertheless, the ground-state energy is smooth throughout the transition to quark matter and is described remarkably well by an effective hadron theory based on a phenomenological hadron-hadron potential.

  17. Data Collection Handbook to Support Modeling Impacts of Radioactive Material in Soil and Building Structures

    SciTech Connect (OSTI)

    Yu, Charley; Kamboj, Sunita; Wang, Cheng; Cheng, Jing-Jy

    2015-09-01

    This handbook is an update of the 1993 version of the Data Collection Handbook and the Radionuclide Transfer Factors Report to support modeling the impact of radioactive material in soil. Many new parameters have been added to the RESRAD Family of Codes, and new measurement methodologies are available. A detailed review of available parameter databases was conducted in preparation of this new handbook. This handbook is a companion document to the user manuals when using the RESRAD (onsite) and RESRAD-OFFSITE code. It can also be used for RESRAD-BUILD code because some of the building-related parameters are included in this handbook. The RESRAD (onsite) has been developed for implementing U.S. Department of Energy Residual Radioactive Material Guidelines. Hydrogeological, meteorological, geochemical, geometrical (size, area, depth), crops and livestock, human intake, source characteristic, and building characteristic parameters are used in the RESRAD (onsite) code. The RESRAD-OFFSITE code is an extension of the RESRAD (onsite) code and can also model the transport of radionuclides to locations outside the footprint of the primary contamination. This handbook discusses parameter definitions, typical ranges, variations, and measurement methodologies. It also provides references for sources of additional information. Although this handbook was developed primarily to support the application of RESRAD Family of Codes, the discussions and values are valid for use of other pathway analysis models and codes.

  18. A New Two-Moment Bulk Stratiform Cloud Microphysics Scheme in the Community Atmosphere Model, Version 3 (CAM3). Part II: Single-Column and Global Results

    SciTech Connect (OSTI)

    Gettelman, A.; Morrison, H.; Ghan, Steven J.

    2008-08-11

    The global performance of a new 2-moment cloud microphysics scheme for a General Circulation Model (GCM) is presented and evaluated relative to observations. The scheme produces reasonable representations of cloud particle size and number concentration when compared to observations, and represents expected and observed spatial variations in cloud microphysical quantities. The scheme has smaller particles and higher number concentrations over land than the standard bulk microphysics in the GCM, and is able to balance the radiation budget of the planet with 60% the liquid water of the standard scheme, in better agreement with observations. The new scheme treats both the mixing ratio and number concentration of rain and snow, and is therefore able to differentiate the two key regimes, consisting of drizzle in shallow warm clouds and larger rain drops in deeper cloud systems. The modeled rain and snow size distributions are consistent with observations.

  19. Modeling the thermal and structural response of engineered systems to abnormal environments

    SciTech Connect (OSTI)

    Skocypec, R.D.; Thomas, R.K.; Moya, J.L.

    1993-10-01

    Sandia National Laboratories (SNL) is engaged actively in research to improve the ability to accurately predict the response of engineered systems to thermal and structural abnormal environments. Abnormal environments that will be addressed in this paper include: fire, impact, and puncture by probes and fragments, as well as a combination of all of the above. Historically, SNL has demonstrated the survivability of engineered systems to abnormal environments using a balanced approach between numerical simulation and testing. It is necessary to determine the response of engineered systems in two cases: (1) to satisfy regulatory specifications, and (2) to enable quantification of a probabilistic risk assessment (PRA). In a regulatory case, numerical simulation of system response is generally used to guide the system design such that the system will respond satisfactorily to the specified regulatory abnormal environment. Testing is conducted at the regulatory abnormal environment to ensure compliance.

  20. Re-appraisal and extension of the Gratton-Vargas two-dimensional analytical snowplow model of plasma focus. II. Looking at the singularity

    SciTech Connect (OSTI)

    Auluck, S. K. H.

    2015-11-15

    The Gratton-Vargas snowplow model, recently revisited and expanded [S. K. H. Auluck, Phys. Plasmas 20, 112501 (2013)], has given rise to significant new insights into some aspects of the Dense Plasma Focus (DPF), in spite of being a purely kinematic description having no reference to plasma phenomena. It is able to provide a good fit to the experimental current waveforms in at least 4 large facilities. It has been used for construction of a local curvilinear frame of reference, in which conservation laws for mass, momentum, and energy can be reduced to effectively-one-dimensional hyperbolic conservation law equations. Its utility in global parameter optimization of device parameters has been demonstrated. These features suggest that the Gratton-Vargas model deserves a closer look at its supposed limitations near the singular phase of the DPF. This paper presents a discussion of its development near the device axis, based on the original work of Gratton and Vargas, with some differences. It is shown that the Gratton-Vargas partial differential equation has solutions for times after the current singularity, which exhibit an expanding bounded volume (which can serve as model of an expanding plasma column) and decreasing dynamic inductance of the discharge, in spite of having no built-in hydrodynamics. This enables the model to qualitatively reproduce the characteristic shape of the current derivative in DPF experiments without reference to any plasma phenomena, such as instabilities, anomalous resistance, or reflection of hydrodynamic shock wave from the axis. The axial propagation of the solution exhibits a power-law dependence on the dimensionless time starting from the time of singularity, which is similar to the power-law relations predicted by theory of point explosions in ideal gases and which has also been observed experimentally.

  1. Combined Search for the Standard Model Higgs Boson Decaying to bb̄ Using the D0 Run II Data Set

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

    Abazov, V. M.; Abbott, B.; Acharya, B. S.; Adams, M.; Adams, T.; Alexeev, G. D.; Alkhazov, G.; Alton, A.; Alverson, G.; Askew, A.; et al

    2012-09-20

    We present the results of the combination of searches for the standard model Higgs boson produced in association with a W or Z boson and decaying into bb̄ using the data sample collected with the D0 detector in pp̄ collisions at √s=1.96 TeV at the Fermilab Tevatron Collider. We derive 95% C.L. upper limits on the Higgs boson cross section relative to the standard model prediction in the mass range 100 GeV≤MH≤150 GeV, and we exclude Higgs bosons with masses smaller than 102 GeV at the 95% C.L. In the mass range 120 GeV≤MH≤145 GeV, the data exhibit an excessmore » above the background prediction with a global significance of 1.5 standard deviations, consistent with the expectation in the presence of a standard model Higgs boson.« less

  2. Development of fine-resolution analyses and expanded large-scale forcing properties. Part II: Scale-awareness and application to single-column model experiments

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

    Feng, Sha; Vogelmann, Andrew M.; Li, Zhijin; Liu, Yangang; Lin, Wuyin; Zhang, Minghua; Toto, Tami; Endo, Satoshi

    2015-01-20

    Fine-resolution three-dimensional fields have been produced using the Community Gridpoint Statistical Interpolation (GSI) data assimilation system for the U.S. Department of Energy’s Atmospheric Radiation Measurement Program (ARM) Southern Great Plains region. The GSI system is implemented in a multi-scale data assimilation framework using the Weather Research and Forecasting model at a cloud-resolving resolution of 2 km. From the fine-resolution three-dimensional fields, large-scale forcing is derived explicitly at grid-scale resolution; a subgrid-scale dynamic component is derived separately, representing subgrid-scale horizontal dynamic processes. Analyses show that the subgrid-scale dynamic component is often a major component over the large-scale forcing for grid scalesmore » larger than 200 km. The single-column model (SCM) of the Community Atmospheric Model version 5 (CAM5) is used to examine the impact of the grid-scale and subgrid-scale dynamic components on simulated precipitation and cloud fields associated with a mesoscale convective system. It is found that grid-scale size impacts simulated precipitation, resulting in an overestimation for grid scales of about 200 km but an underestimation for smaller grids. The subgrid-scale dynamic component has an appreciable impact on the simulations, suggesting that grid-scale and subgrid-scale dynamic components should be considered in the interpretation of SCM simulations.« less

  3. Water versus DNA: New insights into proton track-structure modeling in radiobiology and radiotherapy

    SciTech Connect (OSTI)

    Champion, Christophe; Galassi, Mariel E.; Weck, Philippe F.; Fojon, Omar A.; Hanssen, Jocelyn; Rivarola, Roberto D.

    2015-09-25

    Water is a common surrogate of DNA for modelling the charged particle-induced ionizing processes in living tissue exposed to radiations. The present study aims at scrutinizing the validity of this approximation and then revealing new insights into proton-induced energy transfers by a comparative analysis between water and realistic biological medium. In this context, a self-consistent quantum mechanical modelling of the ionization and electron capture processes is reported within the continuum distorted wave-eikonal initial state framework for both isolated water molecules and DNA components impacted by proton beams. Their respective probability of occurrence-expressed in terms of total cross sections-as well as their energetic signature (potential and kinetic) are assessed in order to clearly emphasize the differences existing between realistic building blocks of living matter and the controverted water-medium surrogate. Thus the consequences in radiobiology and radiotherapy will be discussed in particular in view of treatment planning refinement aiming at better radiotherapy strategies.

  4. Water versus DNA: New insights into proton track-structure modeling in radiobiology and radiotherapy

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

    Champion, Christophe; Quinto, Michele A.; Monti, Juan M.; Galassi, Mariel E.; Weck, Philippe F.; Fojon, Omar A.; Hanssen, Jocelyn; Rivarola, Roberto D.

    2015-09-25

    Water is a common surrogate of DNA for modelling the charged particle-induced ionizing processes in living tissue exposed to radiations. The present study aims at scrutinizing the validity of this approximation and then revealing new insights into proton-induced energy transfers by a comparative analysis between water and realistic biological medium. In this context, a self-consistent quantum mechanical modelling of the ionization and electron capture processes is reported within the continuum distorted wave-eikonal initial state framework for both isolated water molecules and DNA components impacted by proton beams. Their respective probability of occurrence-expressed in terms of total cross sections-as well asmore » their energetic signature (potential and kinetic) are assessed in order to clearly emphasize the differences existing between realistic building blocks of living matter and the controverted water-medium surrogate. Thus the consequences in radiobiology and radiotherapy will be discussed in particular in view of treatment planning refinement aiming at better radiotherapy strategies.« less

  5. Carbon-enhanced metal-poor stars in SDSS/Segue. II. Comparison of CEMP-star frequencies with binary population-synthesis models

    SciTech Connect (OSTI)

    Lee, Young Sun; Suda, Takuma; Beers, Timothy C.; Stancliffe, Richard J.

    2014-06-20

    We present a comparison of the frequencies of carbon-enhanced metal-poor (CEMP) giant and main-sequence turnoff (MSTO) stars with predictions from binary population-synthesis models involving asymptotic giant-branch (AGB) mass transfer. The giant and MSTO stars are selected from the Sloan Digital Sky Survey and the Sloan Extension for Galactic Understanding and Exploration. We consider two initial mass functions (IMFs)a Salpeter IMF, and a mass function with a characteristic mass of 10 M {sub ?}. For giant stars, the comparison indicates a good agreement between the observed CEMP frequencies and the AGB binary model using a Salpeter IMF for [Fe/H] > 1.5, and a characteristic mass of 10 M {sub ?} for [Fe/H] < 2.5. This result suggests that the IMF shifted from high- to low-mass dominated in the early history of the Milky Way, which appears to have occurred at a 'chemical time' between [Fe/H] =2.5 and [Fe/H] =1.5. The CEMP frequency for the turnoff stars with [Fe/H] < 3.0 is much higher than the AGB model prediction from the high-mass IMF, supporting the previous assertion that one or more additional mechanisms, not associated with AGB stars, are required for the production of carbon-rich material below [Fe/H] =3.0. We also discuss possible effects of first dredge-up and extra mixing in red giants and internal mixing in turnoff stars on the derived CEMP frequencies.

  6. Dartmouth Stellar Evolution Database and the ACS Survey of Galactic Globular Clusters II. Stellar Evolution Tracks, Isochrones, Luminosity Functions, and Synthetic Horizontal-Branch Models

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Dotter, A; Chaboyer, B; Jevremovic, D; Kostov, V; Baron, E; Ferguson, J; Sarajedini, A; Anderson, J

    The Dartmouth Stellar Evolution Database is a collection of stellar evolution tracks and isochrones that spans a range of [Fe/H] from -2.5 to +0.5, [a/Fe] from -0.2 to +0.8 (for [Fe/H]<=0) or +0.2 (for [Fe/H]>0), and initial He mass fractions from Y=0.245 to 0.40. Stellar evolution tracks were computed for masses between 0.1 and 4 Msolar, allowing isochrones to be generated for ages as young as 250 Myr. For the range in masses where the core He flash occurs, separate He-burning tracks were computed starting from the zero age horizontal branch. The tracks and isochrones have been transformed to the observational plane in a variety of photometric systems including standard UBV(RI)C, Stromgren uvby, SDSS ugriz, 2MASS JHKs, and HST ACS/WFC and WFPC2. The Dartmouth Stellar Evolution Database is accessible through a Web site at http://stellar.dartmouth.edu/~models/ where all tracks, isochrones, and additional files can be downloaded. [Copied from online abstract of paper titled "Darmouth Stellar Evolution Database" authored by Dotter, Chaboyer, Jevremovic, Kostov, Baron, Ferguson, and Jason. Abstract is located at http://adsabs.harvard.edu/abs/2008ApJS..178...89D] Web tools are also available at the home page (http://stellar.dartmouth.edu/~models/index.html). These tools allow users to create isochrones and convert them to luminosity functions or create synthetic horizontal branch models.

  7. ARM - RHUBC II Science Objectives

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

    Objectives Related Links RHUBC-II Home RHUBC Home ARM Field Campaigns Home ARM Data Discovery Browse Data Deployment Instruments Science Team RHUBC-II Wiki Site Tour News RHUBC-II Backgrounder (PDF, 300K) News & Press Images Experiment Planning RHUBC-II Proposal Abstract Science Plan (PDF, 267KB) Science Objectives Contacts Eli Mlawer, Principal Investigator Dave Turner, Principal Investigator RHUBC II Science Objectives To conduct clear-sky radiative closure studies in order to reduce the

  8. ARM - RHUBC II Science Team

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

    Team Related Links RHUBC-II Home RHUBC Home ARM Field Campaigns Home ARM Data Discovery Browse Data Deployment Instruments Science Team RHUBC-II Wiki Site Tour News RHUBC-II Backgrounder (PDF, 300K) News & Press Images Experiment Planning RHUBC-II Proposal Abstract Science Plan (PDF, 267KB) Science Objectives Contacts Eli Mlawer, Principal Investigator Dave Turner, Principal Investigator RHUBC II Science Team Principal Investigators Eli Mlawer, Atmospheric & Environmental Research, Inc.

  9. Northern Hemisphere wintertime variability in a two-level general circulation model. Part II. The maintenance of short and long time-scale disturbances

    SciTech Connect (OSTI)

    Kushnir, Y.; Esbensen, S.K.

    1986-12-01

    The energetics of large-scale disturbances of the wintertime, Northern Hemisphere circulation are studied with the OSU two-level general circulation model. The behavior of simulated eddies with short time-scale (2.5 to 10 days) is found to be consistent with observations and with baroclinic instability theory. Eddies with long time-scales (>10 days) appear to be maintained primarily by high-latitude baroclinic energy conversions. Energy conversions characteristic of barotropic processes are found at jet stream latitudes.

  10. Energy balance studies over varying ground cover of the Colorado River riparian zone below Glen Canyon Dam, Part II. Modeling of solar and net radiation

    SciTech Connect (OSTI)

    Brazel, A.J.; Brazel, S.W.; Marcus, M.G.

    1995-06-01

    A numerical radiation model was utilized to investigate the diurnal and seasonal variability of solar input at four sites along the Colorado River below Glen Canyon Dam: river miles -14.5, 43, 55, and 194. These simulations were compared to observations made during the spring growing season (April, 1994), the pre-monsoon dry season (June-July, 1994), the monsoon season (August, 1994), and winter (January 1995). At each river mile above, a main station was established for a 24-36 hour period observing radiation components. This station serves as a reference point to compare with simulations. The model requires specifications of sky horizon effects, albedo, atmospheric attentuation, and nearby terrain emissivity and reflectivity. A combination of field data, surveying information, and radiation theory provides an adequate methodology to yield close agreement between observations and simulations in the canyon environment. Solar shading by canyon topography can be responsible for as much 40% loss of potential photosynthetic radiation in summer months, even more at the equinoxes, and a near total reduction at some sites in winter.

  11. Symmetric structure of field algebra of G-spin models determined by a normal subgroup

    SciTech Connect (OSTI)

    Xin, Qiaoling Jiang, Lining

    2014-09-15

    Let G be a finite group and H a normal subgroup. D(H; G) is the crossed product of C(H) and CG which is only a subalgebra of D(G), the double algebra of G. One can construct a C*-subalgebra F{sub H} of the field algebra F of G-spin models, so that F{sub H} is a D(H; G)-module algebra, whereas F is not. Then the observable algebra A{sub (H,G)} is obtained as the D(H; G)-invariant subalgebra of F{sub H}, and there exists a unique C*-representation of D(H; G) such that D(H; G) and A{sub (H,G)} are commutants with each other.

  12. LCLS-II New Instruments Workshops Report

    SciTech Connect (OSTI)

    Baradaran, Samira; Bergmann, Uwe; Durr, Herrmann; Gaffney, Kelley; Goldstein, Julia; Guehr, Markus; Hastings, Jerome; Heimann, Philip; Lee, Richard; Seibert, Marvin; Stohr, Joachim; /SLAC

    2012-08-08

    The LCLS-II New Instruments workshops chaired by Phil Heimann and Jerry Hastings were held on March 19-22, 2012 at the SLAC National Accelerator Laboratory. The goal of the workshops was to identify the most exciting science and corresponding parameters which will help define the LCLS-II instrumentation. This report gives a synopsis of the proposed investigations and an account of the workshop. Scientists from around the world have provided short descriptions of the scientific opportunities they envision at LCLS-II. The workshops focused on four broadly defined science areas: biology, materials sciences, chemistry and atomic, molecular and optical physics (AMO). Below we summarize the identified science opportunities in the four areas. The frontiers of structural biology lie in solving the structures of large macromolecular biological systems. Most large protein assemblies are inherently difficult to crystallize due to their numerous degrees of freedom. Serial femtosecond protein nanocrystallography, using the 'diffraction-before-destruction' approach to outrun radiation damage has been very successfully pioneered at LCLS and diffraction patterns were obtained from some of the smallest protein crystals ever. The combination of femtosecond x-ray pulses of high intensity and nanosized protein crystals avoids the radiation damage encountered by conventional x-ray crystallography with focused beams and opens the door for atomic structure determinations of the previously largely inaccessible class of membrane proteins that are notoriously difficult to crystallize. The obtained structures will allow the identification of key protein functions and help in understanding the origin and control of diseases. Three dimensional coherent x-ray imaging at somewhat lower resolution may be used for larger objects such as viruses. The chemistry research areas of primary focus are the predictive understanding of catalytic mechanisms, with particular emphasis on photo- and

  13. Cosmic ray transport in heliospheric magnetic structures. I. Modeling background solar wind using the CRONOS magnetohydrodynamic code

    SciTech Connect (OSTI)

    Wiengarten, T.; Kleimann, J.; Fichtner, H.; Kühl, P.; Kopp, A.; Heber, B.; Kissmann, R.

    2014-06-10

    The transport of energetic particles such as cosmic rays is governed by the properties of the plasma being traversed. While these properties are rather poorly known for galactic and interstellar plasmas due to the lack of in situ measurements, the heliospheric plasma environment has been probed by spacecraft for decades and provides a unique opportunity for testing transport theories. Of particular interest for the three-dimensional (3D) heliospheric transport of energetic particles are structures such as corotating interaction regions, which, due to strongly enhanced magnetic field strengths, turbulence, and associated shocks, can act as diffusion barriers on the one hand, but also as accelerators of low energy CRs on the other hand as well. In a two-fold series of papers, we investigate these effects by modeling inner-heliospheric solar wind conditions with a numerical magnetohydrodynamic (MHD) setup (this paper), which will serve as an input to a transport code employing a stochastic differential equation approach (second paper). In this first paper, we present results from 3D MHD simulations with our code CRONOS: for validation purposes we use analytic boundary conditions and compare with similar work by Pizzo. For a more realistic modeling of solar wind conditions, boundary conditions derived from synoptic magnetograms via the Wang-Sheeley-Arge (WSA) model are utilized, where the potential field modeling is performed with a finite-difference approach in contrast to the traditional spherical harmonics expansion often utilized in the WSA model. Our results are validated by comparing with multi-spacecraft data for ecliptical (STEREO-A/B) and out-of-ecliptic (Ulysses) regions.

  14. Evaluation of Cloud-Resolving Model Intercomparison Simulations Using TWP-ICE Observations: Precipitation and Cloud Structure

    SciTech Connect (OSTI)

    Varble, Adam C.; Fridlind, Ann; Zipser, Ed; Ackerman, Andrew; Chaboureau, Jean-Pierre; Fan, Jiwen; Hill, Adrian; McFarlane, Sally A.; Pinty, Jean-Pierre; Shipway, Ben

    2011-06-24

    The Tropical Warm Pool - International Cloud Experiment (TWP-ICE) provided high quality model forcing and observational datasets through which detailed model and observational intercomparisons could be performed. In this first of a two part study, precipitation and cloud structures within nine cloud-resolving model simulations are compared with scanning radar reflectivity and satellite infrared brightness temperature observations during an active monsoon period from 19 to 25 January 2006. Most simulations slightly overestimate volumetric convective rainfall. Overestimation of simulated convective area by 50% or more in several simulations is somewhat offset by underestimation of mean convective rain rates. Stratiform volumetric rainfall is underestimated by 13% to 53% despite overestimation of stratiform area by up to 65% because stratiform rain rates in every simulation are much lower than observed. Although simulations match the peaked convective radar reflectivity distribution at low levels, they do not reproduce the peaked distributions observed above the melting level. Simulated radar reflectivity aloft in convective regions is too high in most simulations. 29 In stratiform regions, there is a large spread in model results with none resembling 30 observed distributions. Above the melting level, observed radar reflectivity decreases 31 more gradually with height than simulated radar reflectivity. A few simulations produce 32 unrealistically uniform and cold 10.8-?m infrared brightness temperatures, but several 33 simulations produce distributions close to observed. Assumed ice particle size 34 distributions appear to play a larger role than ice water contents in producing incorrect 35 simulated radar reflectivity distributions aloft despite substantial differences in mean 36 graupel and snow water contents across models. 37

  15. The effects of dose calculation resolution on dose accuracy for radiation therapy treatments of the lung. Part II. A comparison of dose distributions from an explicit lung model to dose distributions derived from a CT representation

    SciTech Connect (OSTI)

    Babcock, Kerry; Sidhu, Narinder

    2010-02-15

    Purpose: Due to limitations in computer memory and computation time, typical radiation therapy treatments are calculated with a voxel dimension on the order of several millimeters. The anatomy below this practical resolution is approximated as a homogeneous region uniform in atomic composition and density. The purpose of this article is to examine whether the exclusion of anatomic structure below the practical dose calculation resolution produces deviations in the resulting dose distributions. Methods: EGSnrc calculated dose distributions from the BRANCH lung model of Part I are compared and contrasted to dose distributions from a CT representation of the same BRANCH model for three different phases of the respiration cycle. Results: The exclusion of branching structures below a CT resolution of 1x1x2 mm{sup 3} resulted in a deviation in dose. The deviation in dose was as high as 14% but was localized around the branching structures. There was no significant variation in the dose deviation as a function of either field size or lung density. Conclusions: The exclusion of explicit branching structures of the lung in a CT representation creates localized deviations in dose. To ensure accurate dose calculations, CT resolution must be increased.

  16. Constraining dark matter halo profiles and galaxy formation models using spiral arm morphology. II. Dark and stellar mass concentrations for 13 nearby face-on galaxies

    SciTech Connect (OSTI)

    Seigar, Marc S. [Department of Physics, University of Minnesota Duluth, 1023 University Drive, MWAH 371, Duluth, MN 55812-3009 (United States); Davis, Benjamin L.; Berrier, Joel; Kennefick, Daniel [Arkansas Center for Space and Planetary Sciences, 202 Field House, University of Arkansas, Fayetteville, AR 72701 (United States)

    2014-11-01

    We investigate the use of spiral arm pitch angles as a probe of disk galaxy mass profiles. We confirm our previous result that spiral arm pitch angles (P) are well correlated with the rate of shear (S) in disk galaxy rotation curves. We use this correlation to argue that imaging data alone can provide a powerful probe of galactic mass distributions out to large look-back times. We then use a sample of 13 galaxies, with Spitzer 3.6 ?m imaging data and observed H? rotation curves, to demonstrate how an inferred shear rate coupled with a bulge-disk decomposition model and a Tully-Fisher-derived velocity normalization can be used to place constraints on a galaxy's baryon fraction and dark matter halo profile. Finally, we show that there appears to be a trend (albeit a weak correlation) between spiral arm pitch angle and halo concentration. We discuss implications for the suggested link between supermassive black hole (SMBH) mass and dark halo concentration, using pitch angle as a proxy for SMBH mass.

  17. Modeling of fluidized-bed combustion of coal: Phase II, final reports. Volume VI. FBC-Data Base-Management-System (FBC-DBMS) development

    SciTech Connect (OSTI)

    Louis, J.F.; Tung, S.E.

    1980-10-01

    The primary goal of the Fluidized Bed Combustor Data Base, (FBCDB), situated in MIT's Energy laboratory, is to establish a data repository for the express use of designers and research personnel involved in FBC development. DBMS is a software that provides an efficient way of storing, retrieving, updating and manipulating data using an English-like query language. It is anticipated that the FBCDB would play an active and a direct role in the development of FBC technology as well as in the FBC commercial application. After some in-house experience and after a careful and extensive review of commercially available database systems, it was determined that the Model 204 DBMS by Computer Corporation of America was the most suitable to our needs. The setup of a prototype in-house database also allowed us to investigate and understand fully the particular problems involved in coordinating FBC development with a DBMS. Various difficult aspects were encountered and solutions had been sought. For instance, we found that it was necessary to rename the variables to avoid repetition as well as to increase usefulness of our database and, hence, we had designed a classification system for which variables were classified under category to achieve standardization of variable names. The primary content of FBCDB is a collection of data points defined by the value of a number of specific FBC variables. A user may interactively access the database from a computer terminal at any location, retrieve, examine, and manipulate the data as well as produce tables or graphs of the results.

  18. Identification and design of novel polymer-based mechanical transducers: A nano-structural model for thin film indentation

    SciTech Connect (OSTI)

    Villanueva, Joshua; Huang, Qian; Sirbuly, Donald J.

    2014-09-14

    Mechanical characterization is important for understanding small-scale systems and developing devices, particularly at the interface of biology, medicine, and nanotechnology. Yet, monitoring sub-surface forces is challenging with current technologies like atomic force microscopes (AFMs) or optical tweezers due to their probe sizes and sophisticated feedback mechanisms. An alternative transducer design relying on the indentation mechanics of a compressible thin polymer would be an ideal system for more compact and versatile probes, facilitating measurements in situ or in vivo. However, application-specific tuning of a polymer's mechanical properties can be burdensome via experimental optimization. Therefore, efficient transducer design requires a fundamental understanding of how synthetic parameters such as the molecular weight and grafting density influence the bulk material properties that determine the force response. In this work, we apply molecular-level polymer scaling laws to a first order elastic foundation model, relating the conformational state of individual polymer chains to the macroscopic compression of thin film systems. A parameter sweep analysis was conducted to observe predicted model trends under various system conditions and to understand how nano-structural elements influence the material stiffness. We validate the model by comparing predicted force profiles to experimental AFM curves for a real polymer system and show that it has reasonable predictive power for initial estimates of the force response, displaying excellent agreement with experimental force curves. We also present an analysis of the force sensitivity of an example transducer system to demonstrate identification of synthetic protocols based on desired mechanical properties. These results highlight the usefulness of this simple model as an aid for the design of a new class of compact and tunable nanomechanical force transducers.

  19. EVIDENCE FOR ULTRA-FAST OUTFLOWS IN RADIO-QUIET ACTIVE GALACTIC NUCLEI. II. DETAILED PHOTOIONIZATION MODELING OF Fe K-SHELL ABSORPTION LINES

    SciTech Connect (OSTI)

    Tombesi, F.; Reeves, J. N.; Palumbo, G. G. C.; Braito, V.

    2011-11-20

    X-ray absorption line spectroscopy has recently shown evidence for previously unknown Ultra-fast Outflows (UFOs) in radio-quiet active galactic nuclei (AGNs). These have been detected essentially through blueshifted Fe XXV/XXVI K-shell transitions. In the previous paper of this series we defined UFOs as those highly ionized absorbers with an outflow velocity higher than 10,000 km s{sup -1} and assessed the statistical significance of the associated blueshifted absorption lines in a large sample of 42 local radio-quiet AGNs observed with XMM-Newton. The present paper is an extension of that work. First, we report a detailed curve of growth analysis of the main Fe XXV/XXVI transitions in photoionized plasmas. Then, we estimate an average spectral energy distribution for the sample sources and directly model the Fe K absorbers in the XMM-Newton spectra with the detailed Xstar photoionization code. We confirm that the frequency of sources in the radio-quiet sample showing UFOs is >35% and that the majority of the Fe K absorbers are indeed associated with UFOs. The outflow velocity distribution spans from {approx}10,000 km s{sup -1} ({approx}0.03c) up to {approx}100,000 km s{sup -1} ({approx}0.3c), with a peak and mean value of {approx}42,000 km s{sup -1} ({approx}0.14c). The ionization parameter is very high and in the range log {xi} {approx} 3-6 erg s{sup -1} cm, with a mean value of log {xi} {approx} 4.2 erg s{sup -1} cm. The associated column densities are also large, in the range N{sub H} {approx} 10{sup 22}-10{sup 24} cm{sup -2}, with a mean value of N{sub H} {approx} 10{sup 23} cm{sup -2}. We discuss and estimate how selection effects, such as those related to the limited instrumental sensitivity at energies above 7 keV, may hamper the detection of even higher velocities and higher ionization absorbers. We argue that, overall, these results point to the presence of extremely ionized and possibly almost Compton-thick outflowing material in the innermost regions of

  20. Using Discrete Event Simulation for Programming Model Exploration at Extreme-Scale: Macroscale Components for the Structural Simulation Toolkit (SST).

    SciTech Connect (OSTI)

    Wilke, Jeremiah J; Kenny, Joseph P.

    2015-02-01

    Discrete event simulation provides a powerful mechanism for designing and testing new extreme- scale programming models for high-performance computing. Rather than debug, run, and wait for results on an actual system, design can first iterate through a simulator. This is particularly useful when test beds cannot be used, i.e. to explore hardware or scales that do not yet exist or are inaccessible. Here we detail the macroscale components of the structural simulation toolkit (SST). Instead of depending on trace replay or state machines, the simulator is architected to execute real code on real software stacks. Our particular user-space threading framework allows massive scales to be simulated even on small clusters. The link between the discrete event core and the threading framework allows interesting performance metrics like call graphs to be collected from a simulated run. Performance analysis via simulation can thus become an important phase in extreme-scale programming model and runtime system design via the SST macroscale components.

  1. Ribosomal Database Project II

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    The Ribosomal Database Project (RDP) provides ribosome related data and services to the scientific community, including online data analysis and aligned and annotated Bacterial small-subunit 16S rRNA sequences. As of March 2008, RDP Release 10 is available and currently (August 2009) contains 1,074,075 aligned 16S rRNA sequences. Data that can be downloaded include zipped GenBank and FASTA alignment files, a histogram (in Excel) of the number of RDP sequences spanning each base position, data in the Functional Gene Pipeline Repository, and various user submitted data. The RDP-II website also provides numerous analysis tools.[From the RDP-II home page at http://rdp.cme.msu.edu/index.jsp

  2. MS, II-J

    Office of Legacy Management (LM)

    I' ; ,' Departm&th of Energy 1 MS, II-J Washington. DC 20585 ' . I I The Honorable John Gallagher ,)fl', /',' ' 103 E. Michigan Avenue .i., ,.' Battle Creek, Michigan 49016 _. Dear Mayor Gallagheri d,---, " '/ approachto openness i.n: with the: public. In (FUSRAP)i.is responsible agencies, determining ~author~ity, performing remedial action to cleanup sites to meet current radiological protection requirements.. A conservative set of technical evaluation guidelines is used in these

  3. Enclosure II June

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    Enclosure II June 10,2010 Hanford Radiological Health and Safety Document 1 Forward The Richland Operations Office and the Office of River Protection have established a supplemental set of contractual requirements and an expectation that the contractor organizations establish the mechanisms necessary to maintain site consistency, optimize site-wide radiological programs to provide an overall benefit to the government, and support DOE in the management oflong-term risks relative to radiological

  4. Section II INT

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    6/14/11 Page 1 of 9 Printed copies of this document are uncontrolled. Retrieve latest version electronically. SANDIA CORPORATION SF 6432-IN (06/14/11) SECTION II GENERAL PROVISIONS FOR INTERNATIONAL COMMERCIAL TRANSACTIONS THE FOLLOWING CLAUSES APPLY TO THIS CONTRACT AS INDICATED UNLESS SPECIFICALLY DELETED, OR EXCEPT TO THE EXTENT THEY ARE SPECIFICALLY SUPPLEMENTED OR AMENDED IN WRITING IN THE SIGNATURE PAGE OR SECTION I OF THIS CONTRACT. IN01 ACCEPTANCE OF TERMS AND CONDITIONS This Contract

  5. _Part II - Contract Clauses

    National Nuclear Security Administration (NNSA)

    09/30/2015 to Mod 0588 Contract DE-AC04-94AL85000 Modification No. M202 Page I - 1 Part II - Contract Clauses Section I TABLE OF CONTENTS 1. FAR 52.202-1 DEFINITIONS (JAN 2012) (REPLACED M473) ............................................................. 8 2. FAR 52.203-3 GRATUITIES (APR 1984) ................................................................................................. 8 3. FAR 52.203-5 COVENANT AGAINST CONTINGENT FEES (APR 1984) ........................................... 9

  6. Ashtabula II Wind Farm | Open Energy Information

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    II Wind Farm Jump to: navigation, search Name Ashtabula II Wind Farm Facility Ashtabula II Sector Wind energy Facility Type Commercial Scale Wind Facility Status In Service Owner...

  7. Heber II Geothermal Facility | Open Energy Information

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    Heber II Geothermal Facility Jump to: navigation, search GEOTHERMAL ENERGYGeothermal Home Heber II Geothermal Facility General Information Name Heber II Geothermal Facility...

  8. Kibby Mountain II | Open Energy Information

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    Kibby Mountain II Jump to: navigation, search Name Kibby Mountain II Facility Kibby Mountain II Sector Wind energy Facility Type Commercial Scale Wind Facility Status Under...

  9. Papalote Creek II | Open Energy Information

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  10. Marengo II Wind Farm | Open Energy Information

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    II Wind Farm Jump to: navigation, search Name Marengo II Wind Farm Facility Marengo II Sector Wind energy Facility Type Commercial Scale Wind Facility Status In Service Owner...

  11. Springview II Wind Project | Open Energy Information

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  12. Meadow Lake II | Open Energy Information

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    II Jump to: navigation, search Name Meadow Lake II Facility Meadow Lake II Sector Wind energy Facility Type Commercial Scale Wind Facility Status In Service Owner Horizon Wind...

  13. Klondike II Wind Farm | Open Energy Information

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    Klondike II Wind Farm Jump to: navigation, search Name Klondike II Wind Farm Facility Klondike II Sector Wind energy Facility Type Commercial Scale Wind Facility Status In Service...

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  17. Annex II Technical Specifications

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

    Mechanical - opto-mechanical design development and structural assessment for Diagnostics .........7 14 CAD DESIGN REQUIREMENTS (IF APPLICABLE) ...

  18. Structures of Pseudomonas aeruginosa β-ketoacyl-(acyl-carrier-protein) synthase II (FabF) and a C164Q mutant provide templates for antibacterial drug discovery and identify a buried potassium ion and a ligand-binding site that is an artefact of the crystal form

    SciTech Connect (OSTI)

    Baum, Bernhard; Lecker, Laura S. M.; Zoltner, Martin; Jaenicke, Elmar; Schnell, Robert; Hunter, William N.; Brenk, Ruth

    2015-07-28

    Three crystal structures of recombinant P. aeruginosa FabF are reported: the apoenzyme, an active-site mutant and a complex with a fragment of a natural product inhibitor. The characterization provides reagents and new information to support antibacterial drug discovery. Bacterial infections remain a serious health concern, in particular causing life-threatening infections of hospitalized and immunocompromised patients. The situation is exacerbated by the rise in antibacterial drug resistance, and new treatments are urgently sought. In this endeavour, accurate structures of molecular targets can support early-stage drug discovery. Here, crystal structures, in three distinct forms, of recombinant Pseudomonas aeruginosa β-ketoacyl-(acyl-carrier-protein) synthase II (FabF) are presented. This enzyme, which is involved in fatty-acid biosynthesis, has been validated by genetic and chemical means as an antibiotic target in Gram-positive bacteria and represents a potential target in Gram-negative bacteria. The structures of apo FabF, of a C164Q mutant in which the binding site is altered to resemble the substrate-bound state and of a complex with 3-(benzoylamino)-2-hydroxybenzoic acid are reported. This compound mimics aspects of a known natural product inhibitor, platensimycin, and surprisingly was observed binding outside the active site, interacting with a symmetry-related molecule. An unusual feature is a completely buried potassium-binding site that was identified in all three structures. Comparisons suggest that this may represent a conserved structural feature of FabF relevant to fold stability. The new structures provide templates for structure-based ligand design and, together with the protocols and reagents, may underpin a target-based drug-discovery project for urgently needed antibacterials.

  19. Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework

    SciTech Connect (OSTI)

    Machesky, Michael L.; Predota, M.; Wesolowski, David J

    2008-11-01

    The detailed solvation structure at the (110) surface of rutile ({alpha}-TiO{sub 2}) in contact with bulk liquid water has been obtained primarily from experimentally verified classical molecular dynamics (CMD) simulations of the ab initio-optimized surface in contact with SPC/E water. The results are used to explicitly quantify H-bonding interactions, which are then used within the refined MUSIC model framework to predict surface oxygen protonation constants. Quantum mechanical molecular dynamics (QMD) simulations in the presence of freely dissociable water molecules produced H-bond distributions around deprotonated surface oxygens very similar to those obtained by CMD with nondissociable SPC/E water, thereby confirming that the less computationally intensive CMD simulations provide accurate H-bond information. Utilizing this H-bond information within the refined MUSIC model, along with manually adjusted Ti-O surface bond lengths that are nonetheless within 0.05 {angstrom} of those obtained from static density functional theory (DFT) calculations and measured in X-ray reflectivity experiments (as well as bulk crystal values), give surface protonation constants that result in a calculated zero net proton charge pH value (pHznpc) at 25 C that agrees quantitatively with the experimentally determined value (5.4 {+-} 0.2) for a specific rutile powder dominated by the (110) crystal face. Moreover, the predicted pH{sub znpc} values agree to within 0.1 pH unit with those measured at all temperatures between 10 and 250 C. A slightly smaller manual adjustment of the DFT-derived Ti-O surface bond lengths was sufficient to bring the predicted pH{sub znpc} value of the rutile (110) surface at 25 C into quantitative agreement with the experimental value (4.8 {+-} 0.3) obtained from a polished and annealed rutile (110) single crystal surface in contact with dilute sodium nitrate solutions using second harmonic generation (SHG) intensity measurements as a function of ionic

  20. Resolving the structure of Ti3C2Tx MXenes through multilevel structural modeling of the atomic pair distribution function

    SciTech Connect (OSTI)

    Wesolowski, David J.; Wang, Hsiu -Wen; Page, Katharine L.; Naguib, Michael; Gogotsi, Yury

    2015-12-08

    MXenes are a recently discovered family of two-dimensional (2D) early transition metal carbides and carbonitrides, which have already shown many attractive properties and a great promise in energy storage and many other applications. However, a complex surface chemistry and small coherence length has been an obstacle in some applications of MXenes, also limiting accuracy of predictions of their properties. In this study, we describe and benchmark a novel way of modeling layered materials with real interfaces (diverse surface functional groups and stacking order between the adjacent monolayers) against experimental data. The structures of three kinds of Ti3C2Tx MXenes (T stands for surface terminating species, including O, OH, and F) produced under different synthesis conditions were resolved for the first time using atomic pair distribution function obtained by high-quality neutron total scattering. The true nature of the material can be easily captured with the sensitivity of neutron scattering to the surface species of interest and the detailed third-generation structure model we present. The modeling approach leads to new understanding of MXene structural properties and can replace the currently used idealized models in predictions of a variety of physical, chemical and functional properties of Ti3C2-based MXenes. Furthermore, the developed models can be employed to guide the design of new MXene materials with selected surface termination and controlled contact angle, catalytic, optical, electrochemical and other properties. We suggest that the multi-level structural modeling should form the basis for a generalized methodology on modeling diffraction and pair distribution function data for 2D and layered materials.

  1. Breezy Bucks II | Open Energy Information

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    II Jump to: navigation, search Name Breezy Bucks II Facility Breezy Bucks II Sector Wind energy Facility Type Commercial Scale Wind Facility Status In Service Owner Breezy Bucks II...

  2. Salty Dog II | Open Energy Information

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    II Jump to: navigation, search Name Salty Dog II Facility Salty Dog II Sector Wind energy Facility Type Commercial Scale Wind Facility Status In Service Owner Salty Dog II LLC...

  3. Chemical structures of low-pressure premixed methylcyclohexane flames as benchmarks for the development of a predictive combustion chemistry model

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

    Skeen, Scott A.; Yang, Bin; Jasper, Ahren W.; Pitz, William J.; Hansen, Nils

    2011-11-14

    The chemical compositions of three low-pressure premixed flames of methylcyclohexane (MCH) are investigated with the emphasis on the chemistry of MCH decomposition and the formation of aromatic species, including benzene and toluene. The flames are stabilized on a flat-flame (McKenna type) burner at equivalence ratios of φ = 1.0, 1.75, and 1.9 and at low pressures between 15 Torr (= 20 mbar) and 30 Torr (= 40 mbar). The complex chemistry of MCH consumption is illustrated in the experimental identification of several C7H12, C7H10, C6H12, and C6H10 isomers sampled from the flames as a function of distance from the burner.more » Three initiation steps for MCH consumption are discussed: ring-opening to heptenes and methyl-hexenes (isomerization), methyl radical loss yielding the cyclohexyl radical (dissociation), and H abstraction from MCH. Mole fraction profiles as a function of distance from the burner for the C7 species supplemented by theoretical calculations are presented, indicating that flame structures resulting in steeper temperature gradients and/or greater peak temperatures can lead to a relative increase in MCH consumption through the dissociation and isomerization channels. Trends observed among the stable C6 species as well as 1,3-pentadiene and isoprene also support this conclusion. Relatively large amounts of toluene and benzene are observed in the experiments, illustrating the importance of sequential H-abstraction steps from MCH to toluene and from cyclohexyl to benzene. Furthermore, modeled results using the detailed chemical model of Pitz et al. (Proc. Combust. Inst.2007, 31, 267–275) are also provided to illustrate the use of these data as a benchmark for the improvement or future development of a MCH mechanism.« less

  4. Continuous mutual improvement of macromolecular structure models in the PDB and of X-ray crystallographic software: The dual role of deposited experimental data

    SciTech Connect (OSTI)

    Terwilliger, Thomas C.; Bricogne, Gerard

    2014-09-30

    Accurate crystal structures of macromolecules are of high importance in the biological and biomedical fields. Models of crystal structures in the Protein Data Bank (PDB) are in general of very high quality as deposited. However, methods for obtaining the best model of a macromolecular structure from a given set of experimental X-ray data continue to progress at a rapid pace, making it possible to improve most PDB entries after their deposition by re-analyzing the original deposited data with more recent software. This possibility represents a very significant departure from the situation that prevailed when the PDB was created, when it was envisioned as a cumulative repository of static contents. A radical paradigm shift for the PDB is therefore proposed, away from the static archive model towards a much more dynamic body of continuously improving results in symbiosis with continuously improving methods and software. These simultaneous improvements in methods and final results are made possible by the current deposition of processed crystallographic data (structure-factor amplitudes) and will be supported further by the deposition of raw data (diffraction images). It is argued that it is both desirable and feasible to carry out small-scale and large-scale efforts to make this paradigm shift a reality. Small-scale efforts would focus on optimizing structures that are of interest to specific investigators. Large-scale efforts would undertake a systematic re-optimization of all of the structures in the PDB, or alternatively the redetermination of groups of structures that are either related to or focused on specific questions. All of the resulting structures should be made generally available, along with the precursor entries, with various views of the structures being made available depending on the types of questions that users are interested in answering.

  5. Continuous mutual improvement of macromolecular structure models in the PDB and of X-ray crystallographic software: The dual role of deposited experimental data

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

    Terwilliger, Thomas C.; Bricogne, Gerard

    2014-09-30

    Accurate crystal structures of macromolecules are of high importance in the biological and biomedical fields. Models of crystal structures in the Protein Data Bank (PDB) are in general of very high quality as deposited. However, methods for obtaining the best model of a macromolecular structure from a given set of experimental X-ray data continue to progress at a rapid pace, making it possible to improve most PDB entries after their deposition by re-analyzing the original deposited data with more recent software. This possibility represents a very significant departure from the situation that prevailed when the PDB was created, when itmore » was envisioned as a cumulative repository of static contents. A radical paradigm shift for the PDB is therefore proposed, away from the static archive model towards a much more dynamic body of continuously improving results in symbiosis with continuously improving methods and software. These simultaneous improvements in methods and final results are made possible by the current deposition of processed crystallographic data (structure-factor amplitudes) and will be supported further by the deposition of raw data (diffraction images). It is argued that it is both desirable and feasible to carry out small-scale and large-scale efforts to make this paradigm shift a reality. Small-scale efforts would focus on optimizing structures that are of interest to specific investigators. Large-scale efforts would undertake a systematic re-optimization of all of the structures in the PDB, or alternatively the redetermination of groups of structures that are either related to or focused on specific questions. All of the resulting structures should be made generally available, along with the precursor entries, with various views of the structures being made available depending on the types of questions that users are interested in answering.« less

  6. Impact of substrate temperature on the structural and optical properties of strain-balanced InAs/InAsSb type-II superlattices grown by molecular beam epitaxy

    SciTech Connect (OSTI)

    Liu, Shi; Li, Hua; Cellek, Oray O.; Ding, Ding; Lin, Zhi-Yuan; Steenbergen, Elizabeth H.; He, Zhao-Yu; Johnson, Shane R.; Zhang, Yong-Hang; Center for Photonics Innovation, Arizona State University, Tempe, Arizona 85287 ; Shen, Xiao-Meng; School for Engineering of Matter, Transport and Energy, Arizona State University, Tempe, Arizona 85287 ; Fan, Jin; Smith, David J.; Department of Physics, Arizona State University, Tempe, Arizona 85287 ; Lu, Jing

    2013-02-18

    Molecular beam epitaxial growth of strain-balanced InAs/InAs{sub 1-x}Sb{sub x} type-II superlattices on GaSb substrates has been investigated for substrate temperatures from 400 Degree-Sign C to 450 Degree-Sign C. The Sb composition is found to vary linearly with substrate temperature at constant V/III ratios. For samples grown at the optimized substrate temperature (410 Degree-Sign C), superlattice zero-order peak full-width at half-maximums are routinely less than 25 arc sec using high-resolution X-ray diffraction. Cross-sectional transmission electron microscopy images show the absence of any visible defects. Strong photoluminescence covers a wavelength range from 5.5 to 13 {mu}m at 12 K. Photoluminescence linewidth simulations show satisfactory agreement with experiments.

  7. Cu(II) promotes amyloid pore formation

    SciTech Connect (OSTI)

    Zhang, Hangyu; Rochet, Jean-Christophe; Stanciu, Lia A.

    2015-08-14

    The aggregation of α-synuclein is associated with dopamine neuron death in Parkinson's disease. There is controversy in the field over the question of which species of the aggregates, fibrils or protofibrils, are toxic. Moreover, compelling evidence suggested the exposure to heavy metals to be a risk of PD. Nevertheless, the mechanism of metal ions in promoting PD remains unclear. In this research, we investigated the structural basis of Cu(II) induced aggregation of α-synuclein. Using transmission electron microscopy experiments, Cu(II) was found to promote in vitro aggregation of α-synuclein by facilitating annular protofibril formation rather than fibril formation. Furthermore, neuroprotective baicalein disaggregated annular protofibrils accompanied by considerable decrease of β-sheet content. These results strongly support the hypothesis that annular protofibrils are the toxic species, rather than fibrils, thereby inspiring us to search novel therapeutic strategies for the suppression of the toxic annular protofibril formation. - Highlights: • Cu(II) promoted the annular protofibril formation of α-synuclein in vitro. • Cu(II) postponed the in vitro fibrillization of α-synuclein. • Neuroprotective baicalein disaggregated annular protofibrils.

  8. Intercalation of organic molecules in 2D copper (II) nitroprusside: Intermolecular interactions and magnetic properties

    SciTech Connect (OSTI)

    Osiry, H.; Cano, A.; Lemus-Santana, A.A.; Rodríguez, A.; Carbonio, R.E.; Reguera, E.

    2015-10-15

    This contribution discusses the intercalation of imidazole and its 2-ethyl derivative, and pyridine in 2D copper nitroprusside. In the interlayer region, neighboring molecules remain interacting throu gh their dipole and quadrupole moments, which supports the solid 3D crystal structure. The crystal structure of this series of intercalation compounds was solved and refined from powder X-ray diffraction patterns complemented with spectroscopic information. The intermolecular interactions were studied from the refined crystal structures and low temperature magnetic measurements. Due to strong attractive forces between neighboring molecules, the resulting π–π cloud overlapping enables the ferromagnetic coupling between metal centers on neighboring layers, which was actually observed for the solids containing imidazole and pyridine as intercalated molecules. For these two solids, the magnetic data were properly described with a model of six neighbors. For the solid containing 2-ethylimidazole and for 2D copper nitroprusside, a model of four neighbors in a plane is sufficient to obtain a reliable data fitting. - Highlights: • Intercalation of organic molecules in 2D copper (II) nitroprusside. • Molecular properties of intercalation compounds of 2D copper (II) nitroprusside. • Magnetic properties of hybrid inorganic–organic solids. • Hybrid inorganic–organic 3D framework.

  9. PART II - CONTRACT CLAUSES

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    I Contract No. DE-AC06-09RL14728 Modification 479 I-1 PART II - CONTRACT CLAUSES SECTION I CONTRACT CLAUSES I.1 FAR 52.252-2 CLAUSES INCORPORATED BY REFERENCE (FEB 1998) This Contract incorporates one or more clauses by reference, with the same force and effect as if they were given in full text. Upon request, the Contracting Officer will make their full text available. Also, the full text of a clause may be accessed electronically at these addresses: https://www.acquisition.gov/far/index.html

  10. PART II - CONTRACT CLAUSES

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    I Contract No. DE-AC27-08RV14800 Modification No. 330 I-1 PART II - CONTRACT CLAUSES SECTION I CONTRACT CLAUSES I.1 FAR 52.252-2 CLAUSES INCORPORATED BY REFERENCE (FEB 1998) This Contract incorporates one or more clauses by reference, with the same force and effect as if they were given in full text. Upon request, the Contracting Officer will make their full text available. Also, the full text of a clause may be accessed electronically at these addresses: http://www.arnet.gov/far/

  11. Section II INT

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    (11-03-2010) Title: Standard Terms & Conditions for International Commercial Transactions Owner: Procurement Policy & Quality Dept Initial Release Date: 11/3/10 Page 1 of 8 PPQD-TMPLT-008R01 Template Release Date: 12/01/09 Printed copies of this document are uncontrolled. Before using a printed copy to perform work, verify the version against the electronic document to ensure you are using the correct version. SANDIA CORPORATION SF 6432-IN (11-03-2010) SECTION II GENERAL PROVISIONS FOR

  12. Section II INT

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    IN (01-12-2010) Title: Standard Terms & Conditions for International Commercial Transactions Owner: Procurement Policy & Quality Dept Initial Release Date: 01/12/10 Page 1 of 6 PPQD-TMPLT-008R01 Template Release Date: 12/01/09 Printed copies of this document are uncontrolled. Before using a printed copy to perform work, verify the version against the electronic document to ensure you are using the correct version. SANDIA CORPORATION SF 6432-IN (01-12-2010) SECTION II GENERAL PROVISIONS

  13. II.1 Itic

    Office of Legacy Management (LM)

    i! il II.1 Itic ihl j' ieil - Department of Emrgy \ Washington, DC20585 1 ' . The Honorable Bill. Johnson 30 Church Street Rochester, New York, 14614, Dear Mayor Johnion: I. ,Se$retary of EnergL Hazel.O'Leary has annouqced a .new appro the Department of Energy (DOE) and its communications with' .,support of this initiative, we are pleased to forward ttie e related to the, former Eastman Kodak Research Laboratoryisit jurisdiction that performed work for DOE or its predecesior information is

  14. PARS II Training Workbook (Course 103)

    Broader source: Energy.gov [DOE]

    PARS II 103 Updating Projects and Reporting Training Workbook (PARS II Release 1.1), September, 2010.

  15. Topo II: An Enzyme Target for Antibacterial and Cancer Drugs

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

    Topo II: An Enzyme Target for Antibacterial and Cancer Drugs Topo II: An Enzyme Target for Antibacterial and Cancer Drugs Print Wednesday, 27 February 2008 00:00 The veil has finally been lifted on an enzyme that is critical to the process of DNA transcription and replication and is a prime target of antibacterial and anticancer drugs. Researchers at Berkeley Lab and the University of California, Berkeley, have produced the first three-dimensional structural images of a DNA-bound type II

  16. The quantum interference effects in the SC II 4247 Å line of the second solar spectrum

    SciTech Connect (OSTI)

    Smitha, H. N.; Nagendra, K. N.; Stenflo, J. O.; Bianda, M.; Ramelli, R. E-mail: knn@iiap.res.in E-mail: mbianda@irsol.ch

    2014-10-10

    The Sc II 4247 Å line formed in the chromosphere is one of the lines well known, like the Na I D{sub 2} and Ba II D{sub 2}, for its prominent triple-peak structure in Q/I and the underlying quantum interference effects governing it. In this paper, we try to study the nature of this triple-peak structure using the theory of F-state interference including the effects of partial frequency redistribution (PRD) and radiative transfer (RT). We compare our results with the observations taken in a quiet region near the solar limb. In spite of accounting for PRD and RT effects, it has not been possible to reproduce the observed triple-peak structure in Q/I. While the two wing PRD peaks (on either side of central peak) and the near wing continuum can be reproduced, the central peak is completely suppressed by the enhanced depolarization resulting from the hyperfine structure splitting. This suppression remains for all the tested widely different one-dimensional model atmospheres or for any multi-component combinations of them. While multidimensional RT effects may improve the fit to the intensity profiles, they do not appear capable of explaining the enigmatic central Q/I peak. This leads us to suspect that some aspect of quantum physics is missing.

  17. Application of an online-coupled regional climate model, WRF-CAM5, over East Asia for examination of ice nucleation schemes. Part II. Sensitivity to heterogeneous ice nucleation parameterizations and dust emissions

    SciTech Connect (OSTI)

    Zhang, Yang; Chen, Ying; Fan, Jiwen; Leung, Lai -Yung

    2015-09-14

    Aerosol particles can affect cloud microphysical properties by serving as ice nuclei (IN). Large uncertainties exist in the ice nucleation parameterizations (INPs) used in current climate models. In this Part II paper, to examine the sensitivity of the model predictions to different heterogeneous INPs, WRF-CAM5 simulation using the INP of Niemand et al. (N12) [1] is conducted over East Asia for two full years, 2006 and 2011, and compared with simulation using the INP of Meyers et al. (M92) [2], which is the original INP used in CAM5. M92 calculates the nucleated ice particle concentration as a function of ice supersaturation, while N12 represents the nucleated ice particle concentration as a function of temperature and the number concentrations and surface areas of dust particles. Compared to M92, the WRF-CAM5 simulation with N12 produces significantly higher nucleated ice crystal number concentrations (ICNCs) in the northern domain where dust sources are located, leading to significantly higher cloud ice number and mass concentrations and ice water path, but the opposite is true in the southern domain where temperatures and moistures play a more important role in ice formation. Overall, the simulation with N12 gives lower downward shortwave radiation but higher downward longwave radiation, cloud liquid water path, cloud droplet number concentrations, and cloud optical depth. The increase in cloud optical depth and the decrease in downward solar flux result in a stronger shortwave and longwave cloud forcing, and decreases temperature at 2-m and precipitation. Changes in temperature and radiation lower surface concentrations of OH, O₃, SO₄²⁻, and PM2.5, but increase surface concentrations of CO, NO₂, and SO₂ over most of the domain. By acting as cloud condensation nuclei (CCN) and IN, dust particles have different impacts on cloud water and ice number concentrations, radiation, and temperature at 2-m and precipitation depending on

  18. Application of an online-coupled regional climate model, WRF-CAM5, over East Asia for examination of ice nucleation schemes. Part II. Sensitivity to heterogeneous ice nucleation parameterizations and dust emissions

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

    Zhang, Yang; Chen, Ying; Fan, Jiwen; Leung, Lai -Yung

    2015-09-14

    Aerosol particles can affect cloud microphysical properties by serving as ice nuclei (IN). Large uncertainties exist in the ice nucleation parameterizations (INPs) used in current climate models. In this Part II paper, to examine the sensitivity of the model predictions to different heterogeneous INPs, WRF-CAM5 simulation using the INP of Niemand et al. (N12) [1] is conducted over East Asia for two full years, 2006 and 2011, and compared with simulation using the INP of Meyers et al. (M92) [2], which is the original INP used in CAM5. M92 calculates the nucleated ice particle concentration as a function of icemore » supersaturation, while N12 represents the nucleated ice particle concentration as a function of temperature and the number concentrations and surface areas of dust particles. Compared to M92, the WRF-CAM5 simulation with N12 produces significantly higher nucleated ice crystal number concentrations (ICNCs) in the northern domain where dust sources are located, leading to significantly higher cloud ice number and mass concentrations and ice water path, but the opposite is true in the southern domain where temperatures and moistures play a more important role in ice formation. Overall, the simulation with N12 gives lower downward shortwave radiation but higher downward longwave radiation, cloud liquid water path, cloud droplet number concentrations, and cloud optical depth. The increase in cloud optical depth and the decrease in downward solar flux result in a stronger shortwave and longwave cloud forcing, and decreases temperature at 2-m and precipitation. Changes in temperature and radiation lower surface concentrations of OH, O₃, SO₄²⁻, and PM2.5, but increase surface concentrations of CO, NO₂, and SO₂ over most of the domain. By acting as cloud condensation nuclei (CCN) and IN, dust particles have different impacts on cloud water and ice number concentrations, radiation, and temperature at 2-m and precipitation depending on whether the

  19. How Anion Chaotrope Changes the Local Structure of Water. Insights from Photoelectron Spectroscopy and Theoretical Modeling of SCN- Water Clusters

    SciTech Connect (OSTI)

    Valiev, Marat; Deng, Shihu; Wang, Xue B.

    2015-09-09

    The behavior of charged solute molecules in aqueous solutions is often classified using the concept of kosmotropes (“structure makers”) and chaotropes (“structure breakers”). There is a growing consensus that the key to kosmotropic/chaotropic behaviors lies in the local solvent region, but the exact microscopic basis for such differentiation is not well understood. This issue is examined in this work by analyzing size selective solvation of a well-known chaotrope, negatively charged SCN- molecule. Combining experimental photoelectron spectroscopy measurements with theoretical modeling we examine evolution of solvation structure up to eight waters. We observe that SCN- indeed fits the description of weakly hydrated ion and its solvation is heavily driven by stabilization of water-water interaction network. However, the impact on water structure is more subtle than that associated with “structure breaker”. In particular, we observe that the solvation structure of SCN- preserves the “packing” structure of the water network but changes local directionality of hydrogen bonds in the local solvent region. The resulting effect closer to that of “structure weakener”, where solute can be readily accommodated into the native water network, at the cost of compromising its stability due to constraints on hydrogen bonding.

  20. Electronic structure of the SiN{sub x}/TiN interface: A model system for superhard nanocomposites

    SciTech Connect (OSTI)

    Patscheider, Joerg; Hellgren, Niklas; Haasch, Richard T.; Petrov, Ivan; Greene, J. E.

    2011-03-15

    Nanostructured materials such as nanocomposites and nanolaminates--subjects of intense interest in modern materials research--are defined by internal interfaces, the nature of which is generally unknown. Nevertheless, the interfaces often determine the bulk properties. An example of this is superhard nanocomposites with hardness approaching that of diamond. TiN/Si{sub 3}N{sub 4} nanocomposites (TiN nanocrystals encapsulated in a fully percolated SiN{sub x} tissue phase) and nanolaminates, in particular, have attracted much attention as model systems for the synthesis of such superhard materials. Here, we use in situ angle-resolved x-ray photoelectron spectroscopy to probe the electronic structure of Si{sub 3}N{sub 4}/TiN(001), Si/TiN(001), and Ti/TiN(001) bilayer interfaces, in which 4-ML-thick overlayers are grown in an ultrahigh vacuum system by reactive magnetron sputter deposition onto epitaxial TiN layers on MgO(001). The thickness of the Si{sub 3}N{sub 4}, Si, and Ti overlayers is chosen to be thin enough to insure sufficient electron transparency to probe the interfaces, while being close to values reported in typical nanocomposites and nanolaminates. The results show that these overlayer/TiN(001) interfaces have distinctly different bonding characteristics. Si{sub 3}N{sub 4} exhibits interface polarization through the formation of an interlayer, in which the N concentration is enhanced at higher substrate bias values during Si{sub 3}N{sub 4} deposition. The increased number of Ti-N bonds at the interface, together with the resulting polarization, strengthens interfacial bonding. In contrast, overlayers of Si and, even more so, metallic Ti weaken the interface by minimizing the valence band energy difference between the two phases. A model is proposed that provides a semiquantitative explanation of the interfacial bond strength in nitrogen-saturated and nitrogen-deficient Ti-Si-N nanocomposites.

  1. SECTION II: HEAVY ION REACTIONS

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

    for heavy element production...II-1 P. K.Sahu, J. B. Natowitz, R. Wada, K. Hagel, T. Materna, Z. Chen, L. Qin, M. Barbui,...

  2. Project Home Again Phase II

    SciTech Connect (OSTI)

    2010-01-30

    Phase II is a continuation of a charitable residential community project in New Orleans that builds affordable and energy efficient single detached residences that are storm resistant.

  3. Platinum(II) complexes as spectroscopic probes for biomolecules

    SciTech Connect (OSTI)

    Ratilla, E.

    1990-09-21

    The use of platinum(II) complexes as tags and probes for biomolecules is indeed advantageous for their reactivities can be selective for certain purposes through an interplay of mild reaction conditions and of the ligands bound to the platinum. The use of {sup 195}Pt NMR as a method of detecting platinum and its interactions with biomolecules was carried out with the simplest model of platinum(II) tagging to proteins. Variable-temperature {sup 195}Pt NMR spectroscopy proved useful in studying the stereodynamics of complex thioethers like methionine. The complex, Pt(trpy)Cl{sup +}, with its chromophore has a greater potential for probing proteins. It is a noninvasive and selective tag for histidine and cysteine residues on the surface of cytochrome c at pH 5. The protein derivatives obtained are separable, and the tags are easily quantitated and differentiated through the metal-to-ligand charge transfer bands which are sensitive to the environment of the tag. Increasing the pH to 7.0 led to the modification by Pt(trpy)Cl{sup +}of Arg 91 in cytochrome c. Further studies with guanidine-containing ligands as models for arginine modification by Pt(trpy)Cl{sup +} showed that guanidine can act as a terminal ligand and as a bridging ligand. Owing to the potential utility of Pt(trpy)L{sup n+} as electron dense probes of nucleic acid structure, interactions of this bis-Pt(trpy){sup 2+} complex with nucleic acids was evaluated. Indeed, the complex interacts non-covalently with nucleic acids. Its interactions with DNA are not exactly the same as those of its precedents. Most striking is its ability to form highly immobile bands of DNA upon gel electrophoresis. 232 refs.

  4. Associations between iron oxyhydroxide nanoparticle growth and metal adsorption/structural incorporation

    SciTech Connect (OSTI)

    Kim, C.S.; Lentini, C.J.; Waychunas, G.A.

    2008-09-15

    The interaction of metal ions and oxyanions with nanoscale mineral phases has not yet been extensively studied despite the increased recognition of their prevalence in natural systems as a significant component of geomedia. A combination of macroscopic uptake studies to investigate the adsorption behavior of As(V), Cu(II), Hg(II), and Zn(II) onto nanoparticulate goethite ({alpha}-FeOOH) as a function of aging time at elevated temperature (75 C) and synchrotron-based X-ray studies to track changes in both the sorption mode and the rate of nanoparticle growth reveal the effects that uptake has on particle growth. Metal(loid) species which sorb quickly to the iron oxyhydroxide particles (As(V), Cu(II)) appear to passivate the particle surface, impeding the growth of the nanoparticles with progressive aging; in contrast, species that sorb more slowly (Hg(II), Zn(II)) have considerably less impact on particle growth. Progressive changes in the speciation of these particular metals with time suggest shifts in the mode of metal uptake with time, possibly indicating structural incorporation of the metal(loid) into the nanoparticle; this is supported by the continued increase in uptake concomitant with particle growth, implying that metal species may transform from surface-sorbed species to more structurally incorporated forms. This type of incorporation would have implications for the long-term fate and mobility of metals in contaminated regions, and affect the strategy for potential remediation/modeling efforts.

  5. National Synchrotron Light Source II

    ScienceCinema (OSTI)

    Steve Dierker

    2010-01-08

    The National Synchrotron Light Source II (NSLS-II) at the U.S. Department of Energy's Brookhaven National Laboratory is a proposed new state-of-the-art medium energy storage ring designed to deliver world-leading brightness and flux with top-off operation

  6. EMGeo-II

    Energy Science and Technology Software Center (OSTI)

    2009-01-01

    An algorithm that improves both the computational capabilities of joint 3D electromagnetic EM and magnetotelluric MT field simulation and inverse modeling. Based upon non-linear conjugate gradients for the imaging component and 3D finite difference methodology for field EM & MT simulation. Improving the modeling efficiency of the algorithm involves the separation of the modeling/imaging grid from the simulation grid. This grid separation method allows for the treatment of very large data sets and imaging volumes.more » Further computational efficiency is obtained by combining different levels of parallelization using the message Passing Interface (MPI). Bound constraints are employed in the imaging process to insure stability. Additional acceleration of the inverse modeling is achieved by preconditions the conjugate gradient optimizer using an approximate Hessian. The algorithm includes improved capabilities to accurately treat models that exhibit transverse anisotropy in electrical conductivity in the presence of topography and bathymetry. Background anisotropic Earth models are assigned to each transmitter-receiver set, results in solutions to the scattering equations at much improved accuracy. The software also incudes a set of pre and post processing tools to designing input model meshes and data plotting.« less

  7. Methods for preparation of cyclopentadienyliron (II) arenes

    DOE Patents [OSTI]

    Keipert, Steven J.

    1991-01-01

    Two improved methods for preparation of compounds with the structure shown in equation X [(Cp)--Fe--(Ar)].sup.+.sub.b X.sup.b- (X) where Cp is an eta.sup.5 complexed, substituted or unsubstituted, cyclopentadienyl or indenyl anion, Ar is an eta.sup.6 complexed substituted or unsubstituted, pi-arene ligand anad X is a b-valent anion where b is an integer between 1 and 3. The two methods, which differ in the source of the cyclopentadienyl anion - Lewis acid complex, utilize a Lewis acid assisted ligand transfer reaction. The cyclopentadienyl anion ligand, assisted by a Lewis acid is transferred to ferrous ion in the presence of an arene. In the first method, the cyclopentadienyl anion is derived from ferrocene and ferrous chloride. In this reaction, the cyclopentadienyliron (II) arene product is derived partially from ferrocene and partially from the ferrous salt. In the second method, the cyclopentadienyl anion - Lewis acid complex is formed by direct reaction of the Lewis acid with an inorganic cyclopentadienide salt. The cyclopentadienyliron (II) arene product of this reaction is derived entirely from the ferrous salt. Cyclopentadienyliron (II) arene cations are of great interest due to their utility as photoactivatable catalysts for a variety of polymerization reactions.

  8. Dimorphism in iron(II) methylphosphonate: Low-temperature crystal structure and temperature-dependent Mossbauer studies of a new form of the layered weak ferromagnet Fe[(CH{sub 3}PO{sub 3})(H{sub 2}O)

    SciTech Connect (OSTI)

    Leone, Philippe . E-mail: philippe.leone@cnrs-imn.fr; Palvadeau, Pierre; Boubekeur, Kamal; Meerschaut, Alain; Bellitto, Carlo; Bauer, Elvira M.; Righini, Guido; Fabritchnyi, Pavel

    2005-04-15

    A second form of the literature-known layered weak ferromagnet Fe[(CH{sub 3}PO{sub 3})(H{sub 2}O)] has been isolated. The crystal structure determination of this new form (2) has been carried out at T=300, 200 and 130K. It crystallizes in the orthorhombic space group Pmn2{sub 1}: a=5.7177(11), b=8.8093(18), c=4.8154(10)A, while form (1) crystallizes in the space group Pna2{sub 1}: a=17.58(2), b=4.814(1), c=5.719(1)A. Moessbauer spectroscopy on form (2) has been performed in the temperature range 4-300K; and, at T{approx}160K, a drastic change in the quadrupole splitting ({delta}E) and a broadening of the doublet components is noticed. But surprisingly, on cooling the crystal, no structural change is observed, which could account for the increase in {delta}E. Below T=25K, {sup 57}Fe spectra transform into hyperfine splitting patterns which reveal a magnetically ordered state in agreement with the results of earlier magnetic susceptibility studies.

  9. Current-wave spectra coupling project. Volume IV. Part A. Formulation of the three-dimensional structure of storm-generated currents. Part B. Summaries of Volumes I, II and III

    SciTech Connect (OSTI)

    Venezian, G.; Bretschneider, C.L.

    1980-09-01

    An attempt is made to formulate the technical approach to the problem of three dimensional wind driven currents under hurricane conditions. Reference is given to the splendid piece of research on the subject by Forristall (1974) Three-dimensional structure of storm-generated currents, J. Geophys. Res. 79, 2721-2727. The present approach, although not entirely satisfactory, seems to be an improvement on the work by Forristall, but this remains to be verified with future work, including the use of measured data. An improvement could be made if there were some better way of representing the shear stress as a function of the wind velocity (wind speed and direction). It seems that the wind velocity relative to the water motion is what matters, but in turbulent flow the surface value is not well defined. This difficulty leaves one with an unbalanced vortex stretching which accounts for the spin-up of the fluid, but the details of that are lacking. Essentially, it appears that it is feasible to modify Forristall's approach to obtain a more realistic representation of the structure of the boundary layer to take into account the turbulent nature of the flow.

  10. Effect of Network Structure on Characterization and Flow Modeling Using X-ray Micro-Tomography Images of Granular and Fibrous Porous Media

    SciTech Connect (OSTI)

    Bhattad, Pradeep; Willson, Clinton S.; Thompson, Karsten E.

    2012-07-31

    Image-based network modeling has become a powerful tool for modeling transport in real materials that have been imaged using X-ray computed micro-tomography (XCT) or other three-dimensional imaging techniques. Network generation is an essential part of image-based network modeling, but little quantitative work has been done to understand the influence of different network structures on modeling. We use XCT images of three different porous materials (disordered packings of spheres, sand, and cylinders) to create a series of four networks for each material. Despite originating from the same data, the networks can be made to vary over two orders of magnitude in pore density, which in turn affects network properties such as pore-size distribution and pore connectivity. Despite the orders-of-magnitude difference in pore density, single-phase permeability predictions remain remarkably consistent for a given material, even for the simplest throat conductance formulas. Detailed explanations for this beneficial attribute are given in the article; in general, it is a consequence of using physically representative network models. The capillary pressure curve generated from quasi-static drainage is more sensitive to network structure than permeability. However, using the capillary pressure curve to extract pore-size distributions gives reasonably consistent results even though the networks vary significantly. These results provide encouraging evidence that robust network modeling algorithms are not overly sensitive to the specific structure of the underlying physically representative network, which is important given the variety image-based network-generation strategies that have been developed in recent years.

  11. Timber Road II | Open Energy Information

    Open Energy Info (EERE)

    Road II Jump to: navigation, search Name Timber Road II Facility Timber Road II Sector Wind energy Facility Type Commercial Scale Wind Facility Status In Service Owner Horizon Wind...

  12. Nobles Wind Farm II | Open Energy Information

    Open Energy Info (EERE)

    Farm II Jump to: navigation, search Name Nobles Wind Farm II Facility Nobles Wind Farm II Sector Wind energy Facility Type Commercial Scale Wind Facility Status In Service Owner...

  13. Shiloh II Wind Farm | Open Energy Information

    Open Energy Info (EERE)

    Shiloh II Wind Farm Jump to: navigation, search Name Shiloh II Wind Farm Facility Shiloh II Sector Wind energy Facility Type Commercial Scale Wind Facility Status In Service Owner...

  14. Oliver II Wind Farm | Open Energy Information

    Open Energy Info (EERE)

    II Wind Farm Jump to: navigation, search Name Oliver II Wind Farm Facility Oliver II Sector Wind energy Facility Type Commercial Scale Wind Facility Status In Service Owner NextEra...

  15. CWES II Wind Farm | Open Energy Information

    Open Energy Info (EERE)

    II Wind Farm Jump to: navigation, search Name CWES II Wind Farm Facility CWES II Sector Wind energy Facility Type Commercial Scale Wind Facility Status In Service Owner SeaWest...

  16. Modeling

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

    Modeling & Analysis, News, News & Events, Photovoltaic, Renewable Energy, Research & Capabilities, Solar, Solar Newsletter, SunShot, Systems Analysis Sandia Develops Stochastic ...

  17. Modeling

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

    Monte Carlo modeling it was found that for noisy signals with a significant background component, accuracy is improved by fitting the total emission data which includes the...

  18. Modeling

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

    Solar Sandia Labs Releases New Version of PVLib Toolbox Sandia has released version 1.3 of PVLib, its widely used Matlab toolbox for modeling photovoltaic (PV) power ...

  19. Modeling

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

    ... Sandia Will Host PV Bankability Workshop at Solar Power International (SPI) 2013 Computational Modeling & Simulation, Distribution Grid Integration, Energy, Facilities, Grid ...

  20. Modeling

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

    Science and Actuarial Practice" Read More Permalink New Project Is the ACME of Computer Science to Address Climate Change Analysis, Climate, Global Climate & Energy, Modeling, ...

  1. Modeling

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

    Though adequate for modeling mean transport, this approach does not address ... Microphysics such as diffusive transport and chemical kinetics are represented by ...

  2. PARS II 104 Contractor Monthly Upload | Department of Energy

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

    104 Contractor Monthly Upload PARS II 104 Contractor Monthly Upload PDF icon PARS II 104 Contractor Monthly Upload More Documents & Publications PARS II TRAINING PARS II Training ...

  3. Cinergy Ventures II LLC | Open Energy Information

    Open Energy Info (EERE)

    Cinergy Ventures II LLC Jump to: navigation, search Name: Cinergy Ventures II, LLC Place: Cincinnati, Ohio Zip: OH 45202 Product: The venture capital arm of Cinergy Corp....

  4. Harvest Wind Farm II | Open Energy Information

    Open Energy Info (EERE)

    II Jump to: navigation, search Name Harvest Wind Farm II Facility Harvest Wind Farm Sector Wind energy Facility Type Commercial Scale Wind Facility Status In Service Owner John...

  5. Kotzebue Wind Project II | Open Energy Information

    Open Energy Info (EERE)

    II Jump to: navigation, search Name Kotzebue Wind Project II Facility Kotzebue Wind Project Sector Wind energy Facility Type Commercial Scale Wind Facility Status In Service Owner...

  6. Tatanka Wind Project II | Open Energy Information

    Open Energy Info (EERE)

    II Jump to: navigation, search Name Tatanka Wind Project II Facility Tatanka Wind Project Sector Wind energy Facility Type Commercial Scale Wind Facility Status In Service Owner...

  7. Cabazon Wind Farm II | Open Energy Information

    Open Energy Info (EERE)

    II Jump to: navigation, search Name Cabazon Wind Farm II Facility Cabazon Sector Wind energy Facility Type Commercial Scale Wind Facility Status In Service Owner Goldman Sachs...

  8. Endicott Biofuels II LLC | Open Energy Information

    Open Energy Info (EERE)

    Endicott Biofuels II LLC Jump to: navigation, search Name: Endicott Biofuels II, LLC Place: Houston, Texas Zip: 77060-3235 Sector: Biofuels Product: Houston-based biofuels producer...

  9. SECTION II: HEAVY ION REACTIONS

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

    II-12 Y. G. Ma, R. Wada, K. Hagel, J. Wang, T. Keutgen, Z. Majka, M. Murray, L. Qin, P. Smith, J. B. Natowitz, R. Alfarro, J. Cibor, M. Cinausero, Y. El Masri, D....

  10. SECTION II: HEAVY ION REACTIONS

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

    ... L. W. May, S. Wuenschel, B. Stein, and S. J. Yennello Analysis of 86,78Kr + 64,58Ni data taken on the upgraded NIMROD-ISiS...... II-28 S. Wuenschel, S. ...

  11. EBR-II and TREAT Digitization Project

    SciTech Connect (OSTI)

    Griffith, George W.; Rabiti, Cristian

    2015-09-01

    Digitizing the technical drawings for EBR-II and TREAT provides multiple benefits. Moving the scanned or hard copy drawings to modern 3-D CAD (Computer Aided Drawing) format saves data that could be lost over time. The 3-D drawings produce models that can interface with other drawings to make complex assemblies. The 3-D CAD format can also include detailed material properties and parametric coding that can tie critical dimensions together allowing easier modification. Creating the new files from the old drawings has found multiple inconsistencies that are being flagged or corrected improving understanding of the reactor(s).

  12. Modeling

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

    NASA Earth at Night Video EC, Energy, Energy Efficiency, Global, Modeling, News & Events, Solid-State Lighting, Videos NASA Earth at Night Video Have you ever wondered what the ...

  13. A preliminary investigation of the structure of southern Yucca Flat, Massachusetts Mountain, and CP basin, Nevada Test Site, Nevada, based on geophysical modeling.

    SciTech Connect (OSTI)

    Geoffrey A. Phelps; Leigh Justet; Barry C. Moring, and Carter W. Roberts

    2006-03-17

    New gravity and magnetic data collected in the vicinity of Massachusetts Mountain and CP basin (Nevada Test Site, NV) provides a more complex view of the structural relationships present in the vicinity of CP basin than previous geologic models, helps define the position and extent of structures in southern Yucca Flat and CP basin, and better constrains the configuration of the basement structure separating CP basin and Frenchman Flat. The density and gravity modeling indicates that CP basin is a shallow, oval-shaped basin which trends north-northeast and contains ~800 m of basin-filling rocks and sediment at its deepest point in the northeast. CP basin is separated from the deeper Frenchman Flat basin by a subsurface ridge that may represent a Tertiary erosion surface at the top of the Paleozoic strata. The magnetic modeling indicates that the Cane Spring fault appears to merge with faults in northwest Massachusetts Mountain, rather than cut through to Yucca Flat basin and that the basin is downed-dropped relative to Massachusetts Mountain. The magnetic modeling indicates volcanic units within Yucca Flat basin are down-dropped on the west and supports the interpretations of Phelps and KcKee (1999). The magnetic data indicate that the only faults that appear to be through-going from Yucca Flat into either Frenchman Flat or CP basin are the faults that bound the CP hogback. In general, the north-trending faults present along the length of Yucca Flat bend, merge, and disappear before reaching CP hogback and Massachusetts Mountain or French Peak.

  14. Federal and State Structures to Support Financing Utility-Scale Solar Projects and the Business Models Designed to Utilize Them

    SciTech Connect (OSTI)

    Mendelsohn, M.; Kreycik, C.

    2012-04-01

    Utility-scale solar projects have grown rapidly in number and size over the last few years, driven in part by strong renewable portfolio standards (RPS) and federal incentives designed to stimulate investment in renewable energy technologies. This report provides an overview of such policies, as well as the project financial structures they enable, based on industry literature, publicly available data, and questionnaires conducted by the National Renewable Energy Laboratory (NREL).

  15. inner-sphere complexation of cations at the rutile-water interface: A concise surface structural interpretation with the CD and MUSIC model

    SciTech Connect (OSTI)

    Ridley, Mora K.; Hiemstra, T; Van Riemsdijk, Willem H.; Machesky, Michael L.

    2009-01-01

    Acid base reactivity and ion-interaction between mineral surfaces and aqueous solutions is most frequently investigated at the macroscopic scale as a function of pH. Experimental data are then rationalized by a variety of surface complexation models. These models are thermodynamically based which in principle does not require a molecular picture. The models are typically calibrated to relatively simple solid-electrolyte solution pairs and may provide poor descriptions of complex multicomponent mineral aqueous solutions, including those found in natural environments. Surface complexation models may be improved by incorporating molecular-scale surface structural information to constrain the modeling efforts. Here, we apply a concise, molecularly-constrained surface complexation model to a diverse suite of surface titration data for rutile and thereby begin to address the complexity of multi-component systems. Primary surface charging curves in NaCl, KCl, and RbCl electrolyte media were fit simultaneously using a charge distribution (CD) and multisite complexation (MUSIC) model [Hiemstra T. and Van Riemsdijk W. H. (1996) A surface structural approach to ion adsorption: the charge distribution (CD) model. J. Colloid Interf. Sci. 179, 488 508], coupled with a Basic Stern layer description of the electric double layer. In addition, data for the specific interaction of Ca2+ and Sr2+ with rutile, in NaCl and RbCl media, were modeled. In recent developments, spectroscopy, quantum calculations, and molecular simulations have shown that electrolyte and divalent cations are principally adsorbed in various inner-sphere configurations on the rutile 110 surface [Zhang Z., Fenter P., Cheng L., Sturchio N. C., Bedzyk M. J., Pr edota M., Bandura A., Kubicki J., Lvov S. N., Cummings P. T., Chialvo A. A., Ridley M. K., Be ne zeth P., Anovitz L., Palmer D. A., Machesky M. L. and Wesolowski D. J. (2004) Ion adsorption at the rutile water interface: linking molecular and macroscopic

  16. Influence of myelin proteins on the structure and dynamics of a model membrane with emphasis on the low temperature regime

    SciTech Connect (OSTI)

    Knoll, W.; Peters, J.; Kursula, P.; Gerelli, Y.; Natali, F.

    2014-11-28

    Myelin is an insulating, multi-lamellar membrane structure wrapped around selected nerve axons. Increasing the speed of nerve impulses, it is crucial for the proper functioning of the vertebrate nervous system. Human neurodegenerative diseases, such as multiple sclerosis, are linked to damage to the myelin sheath through demyelination. Myelin exhibits a well defined subset of myelin-specific proteins, whose influence on membrane dynamics, i.e., myelin flexibility and stability, has not yet been explored in detail. In a first paper [W. Knoll, J. Peters, P. Kursula, Y. Gerelli, J. Ollivier, B. Demé, M. Telling, E. Kemner, and F. Natali, Soft Matter 10, 519 (2014)] we were able to spotlight, through neutron scattering experiments, the role of peripheral nervous system myelin proteins on membrane stability at room temperature. In particular, the myelin basic protein and peripheral myelin protein 2 were found to synergistically influence the membrane structure while keeping almost unchanged the membrane mobility. Further insight is provided by this work, in which we particularly address the investigation of the membrane flexibility in the low temperature regime. We evidence a different behavior suggesting that the proton dynamics is reduced by the addition of the myelin basic protein accompanied by negligible membrane structural changes. Moreover, we address the importance of correct sample preparation and characterization for the success of the experiment and for the reliability of the obtained results.

  17. Safety analysis report for the TRUPACT-II shipping package (condensed version). Volume 1, Rev. 14

    SciTech Connect (OSTI)

    1994-10-01

    The condensed version of the TRUPACT-II Contact Handled Transuranic Waste Safety Analysis Report for Packaging (SARP) contains essential material required by TRUPACT-II users, plus additional contents (payload) information previously submitted to the U.S. Nuclear Regulatory Commission. All or part of the following sections, which are not required by users of the TRUPACT-II, are deleted from the condensed version: (i) structural analysis, (ii) thermal analysis, (iii) containment analysis, (iv) criticality analysis, (v) shielding analysis, and (vi) hypothetical accident test results.

  18. Direct-contact condensers for open-cycle OTEC applications: Model validation with fresh water experiments for structured packings

    SciTech Connect (OSTI)

    Bharathan, D.; Parsons, B.K.; Althof, J.A.

    1988-10-01

    The objective of the reported work was to develop analytical methods for evaluating the design and performance of advanced high-performance heat exchangers for use in open-cycle thermal energy conversion (OC-OTEC) systems. This report describes the progress made on validating a one-dimensional, steady-state analytical computer of fresh water experiments. The condenser model represents the state of the art in direct-contact heat exchange for condensation for OC-OTEC applications. This is expected to provide a basis for optimizing OC-OTEC plant configurations. Using the model, we examined two condenser geometries, a cocurrent and a countercurrent configuration. This report provides detailed validation results for important condenser parameters for cocurrent and countercurrent flows. Based on the comparisons and uncertainty overlap between the experimental data and predictions, the model is shown to predict critical condenser performance parameters with an uncertainty acceptable for general engineering design and performance evaluations. 33 refs., 69 figs., 38 tabs.

  19. Used Nuclear Fuel Loading and Structural Performance Under Normal Conditions of Transport - Modeling, Simulation and Experimental Integration RD&D Plan

    SciTech Connect (OSTI)

    Adkins, Harold E.

    2013-04-01

    Under current U.S. Nuclear Regulatory Commission regulation, it is not sufficient for used nuclear fuel (UNF) to simply maintain its integrity during the storage period, it must maintain its integrity in such a way that it can withstand the physical forces of handling and transportation associated with restaging the fuel and moving it to treatment or recycling facilities, or a geologic repository. Hence it is necessary to understand the performance characteristics of aged UNF cladding and ancillary components under loadings stemming from transport initiatives. Researchers would like to demonstrate that enough information, including experimental support and modeling and simulation capabilities, exists to establish a preliminary determination of UNF structural performance under normal conditions of transport (NCT). This research, development and demonstration (RD&D) plan describes a methodology, including development and use of analytical models, to evaluate loading and associated mechanical responses of UNF rods and key structural components. This methodology will be used to provide a preliminary assessment of the performance characteristics of UNF cladding and ancillary components under rail-related NCT loading. The methodology couples modeling and simulation and experimental efforts currently under way within the Used Fuel Disposition Campaign (UFDC). The methodology will involve limited uncertainty quantification in the form of sensitivity evaluations focused around available fuel and ancillary fuel structure properties exclusively. The work includes collecting information via literature review, soliciting input/guidance from subject matter experts, performing computational analyses, planning experimental measurement and possible execution (depending on timing), and preparing a variety of supporting documents that will feed into and provide the basis for future initiatives. The methodology demonstration will focus on structural performance evaluation of

  20. BEATRIX-II, phase II: Data summary report

    SciTech Connect (OSTI)

    Slagle, O.D.; Hollenberg, G.W.

    1996-05-01

    The BEATRIX-II experimental program was an International Energy Agency sponsored collaborative effort between Japan, Canada, and the United States to evaluate the performance of ceramic solid breeder materials in a fast-neutron environment at high burnup levels. This report addresses the Phase II activities, which included two in situ tritium-recovery canisters: temperature-change and temperature-gradient. The temperature-change canister contained a Li{sub 2}O ring specimen that had a nearly uniform temperature profile and was capable of temperature changes between 530 and 640{degrees}C. The temperature-gradient canister contained a Li{sub 2}ZrO{sub 3} pebble bed operating under a thermal gradient of 440 to 1100{degrees}C. Postirradiation examination was carried out to characterize the Phase II in situ specimens and a series of nonvented capsules designed to address the compatibility of beryllium with lithium-ceramic solid-breeder materials. The results of the BEATRIX-II, Phase II, irradiation experiment provided an extensive data base on the in situ tritium-release characteristics of Li{sub 2}O and Li{sub 2}ZrO{sub 3} for lithium burnups near 5%. The composition of the sweep gas was found to be a critical parameter in the recovery of tritium from both Li{sub 2}O and Li{sub 2}ZrO{sub 3}. Tritium inventories measured confirmed that Li{sub 2}O and Li{sub 2}ZrO{sub 3} exhibited very low tritium retention during the Phase II irradiation. Tritium inventories in Li{sub 2}ZrO{sub 3} after Phase II tended to be larger than those found for Li{sub 2}ZrO{sub 3} in other in situ experiments, but the larger values may reflect the larger generation rates in BEATRIX-II. A series of 20 capsules was irradiated to determine the compatibility of lithium ceramics and beryllium under conditions similar to a fusion blanket. It is concluded that Li{sub 2}O and Li{sub 2}ZrO{sub 3} should remain leading candidates for use in a solid-breeder fusion-blanket application.

  1. Development of a Kelp-type Structure Module in a Coastal Ocean Model to Assess the Hydrodynamic Impact of Seawater Uranium Extraction Technology

    SciTech Connect (OSTI)

    Wang, Taiping; Khangaonkar, Tarang; Long, Wen; Gill, Gary A.

    2014-02-07

    In recent years, with the rapid growth of global energy demand, the interest in extracting uranium from seawater for nuclear energy has been renewed. While extracting seawater uranium is not yet commercially viable, it serves as a “backstop” to the conventional uranium resources and provides an essentially unlimited supply of uranium resource. With recent advances in seawater uranium extraction technology, extracting uranium from seawater could be economically feasible when the extraction devices are deployed at a large scale (e.g., several hundred km2). There is concern however that the large scale deployment of adsorbent farms could result in potential impacts to the hydrodynamic flow field in an oceanic setting. In this study, a kelp-type structure module was incorporated into a coastal ocean model to simulate the blockage effect of uranium extraction devices on the flow field. The module was quantitatively validated against laboratory flume experiments for both velocity and turbulence profiles. The model-data comparison showed an overall good agreement and validated the approach of applying the model to assess the potential hydrodynamic impact of uranium extraction devices or other underwater structures in coastal oceans.

  2. EBR-II Data Digitization

    SciTech Connect (OSTI)

    Yoon, Su-Jong; Rabiti, Cristian; Sackett, John

    2014-08-01

    1. Objectives To produce a validation database out of those recorded signals it will be necessary also to identify the documents need to reconstruct the status of reactor at the time of the beginning of the recordings. This should comprehends the core loading specification (assemblies type and location and burn-up) along with this data the assemblies drawings and the core drawings will be identified. The first task of the project will be identify the location of the sensors, with respect the reactor plant layout, and the physical quantities recorded by the Experimental Breeder Reactor-II (EBR-II) data acquisition system. This first task will allow guiding and prioritizing the selection of drawings needed to numerically reproduce those signals. 1.1 Scopes and Deliverables The deliverables of this project are the list of sensors in EBR-II system, the identification of storing location of those sensors, identification of a core isotopic composition at the moment of the start of system recording. Information of the sensors in EBR-II reactor system was summarized from the EBR-II system design descriptions listed in Section 1.2.

  3. The effect of large-scale model time step and multiscale coupling frequency on cloud climatology, vertical structure, and rainfall extremes in a superparameterized GCM

    SciTech Connect (OSTI)

    Yu, Sungduk; Pritchard, Michael S.

    2015-12-17

    The effect of global climate model (GCM) time step—which also controls how frequently global and embedded cloud resolving scales are coupled—is examined in the Superparameterized Community Atmosphere Model ver 3.0. Systematic bias reductions of time-mean shortwave cloud forcing (~10 W/m2) and longwave cloud forcing (~5 W/m2) occur as scale coupling frequency increases, but with systematically increasing rainfall variance and extremes throughout the tropics. An overarching change in the vertical structure of deep tropical convection, favoring more bottom-heavy deep convection as a global model time step is reduced may help orchestrate these responses. The weak temperature gradient approximation is more faithfully satisfied when a high scale coupling frequency (a short global model time step) is used. These findings are distinct from the global model time step sensitivities of conventionally parameterized GCMs and have implications for understanding emergent behaviors of multiscale deep convective organization in superparameterized GCMs. Lastly, the results may also be useful for helping to tune them.

  4. The effect of large-scale model time step and multiscale coupling frequency on cloud climatology, vertical structure, and rainfall extremes in a superparameterized GCM

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

    Yu, Sungduk; Pritchard, Michael S.

    2015-12-17

    The effect of global climate model (GCM) time step—which also controls how frequently global and embedded cloud resolving scales are coupled—is examined in the Superparameterized Community Atmosphere Model ver 3.0. Systematic bias reductions of time-mean shortwave cloud forcing (~10 W/m2) and longwave cloud forcing (~5 W/m2) occur as scale coupling frequency increases, but with systematically increasing rainfall variance and extremes throughout the tropics. An overarching change in the vertical structure of deep tropical convection, favoring more bottom-heavy deep convection as a global model time step is reduced may help orchestrate these responses. The weak temperature gradient approximation is more faithfullymore » satisfied when a high scale coupling frequency (a short global model time step) is used. These findings are distinct from the global model time step sensitivities of conventionally parameterized GCMs and have implications for understanding emergent behaviors of multiscale deep convective organization in superparameterized GCMs. Lastly, the results may also be useful for helping to tune them.« less

  5. Developing custom fire behavior fuel models from ecologically complex fuel structures for upper Atlantic Coastal Plain forests.

    SciTech Connect (OSTI)

    Parresol, Bernard, R.; Scott, Joe, H.; Andreu, Anne; Prichard, Susan; Kurth, Laurie

    2012-01-01

    Currently geospatial fire behavior analyses are performed with an array of fire behavior modeling systems such as FARSITE, FlamMap, and the Large Fire Simulation System. These systems currently require standard or customized surface fire behavior fuel models as inputs that are often assigned through remote sensing information. The ability to handle hundreds or thousands of measured surface fuelbeds representing the fine scale variation in fire behavior on the landscape is constrained in terms of creating compatible custom fire behavior fuel models. In this study, we demonstrate an objective method for taking ecologically complex fuelbeds from inventory observations and converting those into a set of custom fuel models that can be mapped to the original landscape. We use an original set of 629 fuel inventory plots measured on an 80,000 ha contiguous landscape in the upper Atlantic Coastal Plain of the southeastern United States. From models linking stand conditions to component fuel loads, we impute fuelbeds for over 6000 stands. These imputed fuelbeds were then converted to fire behavior parameters under extreme fuel moisture and wind conditions (97th percentile) using the fuel characteristic classification system (FCCS) to estimate surface fire rate of spread, surface fire flame length, shrub layer reaction intensity (heat load), non-woody layer reaction intensity, woody layer reaction intensity, and litter-lichen-moss layer reaction intensity. We performed hierarchical cluster analysis of the stands based on the values of the fire behavior parameters. The resulting 7 clusters were the basis for the development of 7 custom fire behavior fuel models from the cluster centroids that were calibrated against the FCCS point data for wind and fuel moisture. The latter process resulted in calibration against flame length as it was difficult to obtain a simultaneous calibration against both rate of spread and flame length. The clusters based on FCCS fire behavior

  6. HST/COS OBSERVATIONS OF THIRTEEN NEW He II QUASARS

    SciTech Connect (OSTI)

    Syphers, David; Anderson, Scott F.; Zheng Wei; Meiksin, Avery; Schneider, Donald P.; York, Donald G.

    2012-04-15

    The full reionization of intergalactic helium was a major event in the history of the intergalactic medium (IGM), and UV observations of the He II Gunn-Peterson trough allow us to characterize the end of this process at z {approx} 3. Due to intervening hydrogen absorption, quasars allowing such study are rare, with only 33 known in the literature, and most of those are very recent discoveries. We expand on our previous discovery work, and present 13 new He II quasars with redshifts 2.82 < z < 3.77, here selected with {approx}80% efficiency, and including several that are much brighter than the vast majority of those previously known. This is the largest sample of uniformly observed He II quasars covering such a broad redshift range, and they show evidence of IGM opacity increasing with redshift, as expected for the helium reionization epoch. No evidence of He II Ly{alpha} quasar emission is seen in individual or averaged spectra, posing a problem for standard models of the broad-line region. The current rapid advance in the study of He II quasars has been greatly facilitated by the Cosmic Origins Spectrograph on the Hubble Space Telescope, and we discuss the instrumental and other subtleties that must be taken into account in IGM He II observations.

  7. ARM - RHUBC II News & Press

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

    News & Press Related Links RHUBC-II Home RHUBC Home ARM Field Campaigns Home ARM Data Discovery Browse Data Deployment Instruments Science Team RHUBC-II Wiki Site Tour News RHUBC-II Backgrounder (PDF, 300K) News & Press Images Experiment Planning RHUBC-II Proposal Abstract Science Plan (PDF, 267KB) Science Objectives Contacts Eli Mlawer, Principal Investigator Dave Turner, Principal Investigator RHUBC II News & Press Media Coverage Pagosa Sun "Scientists Test Research Equipment

  8. Scales in the fine structure of the magnetic dipole resonance: A wavelet approach to the shell model

    SciTech Connect (OSTI)

    Petermann, I.; Langanke, K.; Martinez-Pinedo, G.; Neumann-Cosel, P. von; Nowacki, F.; Richter, A.

    2010-01-15

    Wavelet analysis is applied as a tool for the examination of magnetic dipole (M1) strength distributions in pf-shell nuclei by the extraction of wavelet scales. Results from the analysis of theoretical M1 strength distributions calculated with the KB3G interaction are compared to experimental data from (e,e{sup '}) experiments and good agreement of the deduced wavelet scales is observed. This provides further insight into the nature of the scales from the model results. The influence of the number of Lanczos iterations on the development and stability of scales and the role of the model space in terms of the truncation level are studied. Moreover, differences in the scales of spin and orbital parts of the M1 strength are investigated, as is the use of different effective interactions (KB3G, GXPF1, and FPD6).

  9. SMART II : the spot market agent research tool version 2.0.

    SciTech Connect (OSTI)

    North, M. J. N.

    2000-12-14

    Argonne National Laboratory (ANL) has worked closely with Western Area Power Administration (Western) over many years to develop a variety of electric power marketing and transmission system models that are being used for ongoing system planning and operation as well as analytic studies. Western markets and delivers reliable, cost-based electric power from 56 power plants to millions of consumers in 15 states. The Spot Market Agent Research Tool Version 2.0 (SMART II) is an investigative system that partially implements some important components of several existing ANL linear programming models, including some used by Western. SMART II does not implement a complete model of the Western utility system but it does include several salient features of this network for exploratory purposes. SMART II uses a Swarm agent-based framework. SMART II agents model bulk electric power transaction dynamics with recognition for marginal costs as well as transmission and generation constraints. SMART II uses a sparse graph of nodes and links to model the electric power spot market. The nodes represent power generators and consumers with distinct marginal decision curves and varying investment capital as well individual learning parameters. The links represent transmission lines with individual capacities taken from a range of central distribution, outlying distribution and feeder line types. The application of SMART II to electric power systems studies has produced useful results different from those often found using more traditional techniques. Use of the advanced features offered by the Swarm modeling environment simplified the creation of the SMART II model.

  10. Modeling Long-term Creep Performance for Welded Nickel-base Superalloy Structures for Power Generation Systems

    SciTech Connect (OSTI)

    Shen, Chen

    2015-01-01

    We report here a constitutive model for predicting long-term creep strain evolution in ’ strengthened Ni-base superalloys. Dislocation climb-bypassing ’, typical in intermediate ’ volume fraction (~20%) alloys, is considered as the primary deformation mechanism. Dislocation shearing ’ to anti-phase boundary (APB) faults and diffusional creep are also considered for high-stress and high-temperature low-stress conditions, respectively. Additional damage mechanism is taken into account for rapid increase in tertiary creep strain. The model has been applied to Alloy 282, and calibrated in a temperature range of 1375-1450˚F, and stress range of 15-45ksi. The model parameters and a MATLAB code are provided. This report is prepared by Monica Soare and Chen Shen at GE Global Research. Technical discussions with Dr. Vito Cedro are greatly appreciated. This work was supported by DOE program DE-FE0005859

  11. The {sup 13}C-pocket structure in AGB models: constraints from zirconium isotope abundances in single mainstream SiC grains

    SciTech Connect (OSTI)

    Liu, Nan; Davis, Andrew M.; Pellin, Michael J.; Gallino, Roberto; Bisterzo, Sara; Savina, Michael R.

    2014-06-20

    We present postprocess asymptotic giant branch (AGB) nucleosynthesis models with different {sup 13}C-pocket internal structures to better explain zirconium isotope measurements in mainstream presolar SiC grains by Nicolussi et al. and Barzyk et al. We show that higher-than-solar {sup 92}Zr/{sup 94}Zr ratios can be predicted by adopting a {sup 13}C-pocket with a flat {sup 13}C profile, instead of the previous decreasing-with-depth {sup 13}C profile. The improved agreement between grain data for zirconium isotopes and AGB models provides additional support for a recent proposal of a flat {sup 13}C profile based on barium isotopes in mainstream SiC grains by Liu et al.

  12. The MORPHEUS II protein crystallization screen

    SciTech Connect (OSTI)

    Gorrec, Fabrice

    2015-06-27

    MORPHEUS II is a 96-condition initial crystallization screen formulated de novo. The screen incorporates reagents selected from the Protein Data Bank to yield crystals that are not observed in traditional conditions. In addition, the formulation facilitates the optimization and cryoprotection of crystals. High-quality macromolecular crystals are a prerequisite for the process of protein structure determination by X-ray diffraction. Unfortunately, the relative yield of diffraction-quality crystals from crystallization experiments is often very low. In this context, innovative crystallization screen formulations are continuously being developed. In the past, MORPHEUS, a screen in which each condition integrates a mix of additives selected from the Protein Data Bank, a cryoprotectant and a buffer system, was developed. Here, MORPHEUS II, a follow-up to the original 96-condition initial screen, is described. Reagents were selected to yield crystals when none might be observed in traditional initial screens. Besides, the screen includes heavy atoms for experimental phasing and small polyols to ensure the cryoprotection of crystals. The suitability of the resulting novel conditions is shown by the crystallization of a broad variety of protein samples and their efficiency is compared with commercially available conditions.

  13. NSLS-II Preliminary Design Report

    SciTech Connect (OSTI)

    Dierker, S.

    2007-11-01

    Following the CD0 approval of the National Synchrotron Light Source II (NSLS-II) during August 2005, Brookhaven National Laboratory prepared a conceptual design for a worldclass user facility for scientific research using synchrotron radiation. DOE SC review of the preliminary baseline in December 2006 led to the subsequent CD1 approval (approval of alternative selection and cost range). This report is the documentation of the preliminary design work for the NSLS-II facility. The preliminary design of the Accelerator Systems (Part 1) was developed mostly based of the Conceptual Design Report, except for the Booster design, which was changed from in-storage-ring tunnel configuration to in external- tunnel configuration. The design of beamlines (Part 2) is based on designs developed by engineering firms in accordance with the specification provided by the Project. The conventional facility design (Part 3) is the Title 1 preliminary design by the AE firm that met the NSLS-II requirements. Last and very important, Part 4 documents the ES&H design and considerations related to this preliminary design. The NSLS-II performance goals are motivated by the recognition that major advances in many important technology problems will require scientific breakthroughs in developing new materials with advanced properties. Achieving this will require the development of new tools that will enable the characterization of the atomic and electronic structure, chemical composition, and magnetic properties of materials, at nanoscale resolution. These tools must be nondestructive, to image and characterize buried structures and interfaces, and they must operate in a wide range of temperatures and harsh environments. The NSLS-II facility will provide ultra high brightness and flux and exceptional beam stability. It will also provide advanced insertion devices, optics, detectors, and robotics, and a suite of scientific instruments designed to maximize the scientific output of the facility

  14. Annex II Technical Specifications Feeders and TF Coil Structures...

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

    ... of the Chinese Academy of Sciences (ASIPP) is responsible for the Feeder System in China. ... and partly in China at the Chinese Domestic Agency (CNDA) and its sub-contractors. ...

  15. Proofreading RNA: Structure of RNA Polymerase II's Backtracked State

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

    Transformers | Department of Energy Promoting Innovation for the Design of More Flexible Large Power Transformers Promoting Innovation for the Design of More Flexible Large Power Transformers June 8, 2016 - 11:32am Addthis Patricia A. Hoffman Patricia A. Hoffman Assistant Secretary, Office of Electricity Delivery & Energy Reliability Editor's note: the application deadline for the "Next Generation Transformers - Flexible Designs" Funding Opportunity Announcement has been

  16. Structure of the ESCRT-II Endosomal Trafficking Complex

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

    ... The base of the 'Y' consists of one of the two molecules of vps25; one of the branches of the 'Y' consists of the second molecule of vps25, and the other branch is formed by a ...

  17. Structure of the ESCRT-II endosomal trafficking complex

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

    ... The base of the 'Y' consists of one of the two molecules of vps25; one of the branches of the 'Y' consists of the second molecule of vps25, and the other branch is formed by a ...

  18. Modeling the Effects of (lambda)-gun on SSPX Operation: Mode Spectra, Internal Magnetic Field Structure, and Energy Confinement

    SciTech Connect (OSTI)

    Hooper, E

    2005-08-23

    The Sustained Spheromak Physics Experiment (SSPX) shows considerable sensitivity to the value of the injected (''gun'') current, I{sub gun}, parameterized by the relative values of {lambda}{sub gun} = {mu}{sub 0}I{sub gun}/{Psi}{sub gun} (with {Psi}{sub gun} the bias poloidal magnetic flux) to the lowest eigenvalue of {del} x B = {lambda}{sub FC}B in the flux conserver geometry. This report discusses modeling calculations using the NIMROD resistive-MHD code in the SSPX geometry. The behavior is found to be very sensitive to the profile of the safety factor, q, with the excitation of interior MHD modes at low-order resonant surfaces significantly affecting the evolution. Their evolution affects the fieldline topology (closed flux, islands, stochastic fieldlines confined by KAM surfaces, and open fieldlines), and thus electron temperature and other parameters. Because of this sensitivity, a major effect is the modification of the q-profile by the current on the open fieldlines in the flux core along the geometric axis. The time-history of a discharge can thus vary considerably for relatively small changes in I{sub gun}. The possibility of using this sensitivity for feedback control of the discharge evolution is discussed, but modeling of the process is left for future work.

  19. Tech Area II: A history

    SciTech Connect (OSTI)

    Ullrich, R.

    1998-07-01

    This report documents the history of the major buildings in Sandia National Laboratories` Technical Area II. It was prepared in support of the Department of Energy`s compliance with Section 106 of the National Historic Preservation Act. Technical Area II was designed and constructed in 1948 specifically for the final assembly of the non-nuclear components of nuclear weapons, and was the primary site conducting such assembly until 1952. Both the architecture and location of the oldest buildings in the area reflect their original purpose. Assembly activities continued in Area II from 1952 to 1957, but the major responsibility for this work shifted to other sites in the Atomic Energy Commission`s integrated contractor complex. Gradually, additional buildings were constructed and the original buildings were modified. After 1960, the Area`s primary purpose was the research and testing of high-explosive components for nuclear weapons. In 1994, Sandia constructed new facilities for work on high-explosive components outside of the original Area II diamond-shaped parcel. Most of the buildings in the area are vacant and Sandia has no plans to use them. They are proposed for decontamination and demolition as funding becomes available.

  20. NSLS-II RF SYSTEMS

    SciTech Connect (OSTI)

    Rose, J.; Gash, W.; Holub, B.; Kawashima, Y.; Ma, H.; Towne, N.; Yeddulla, M.

    2011-03-28

    The NSLS-II is a new third generation light source being constructed at Brookhaven Lab. The storage ring is optimized for low emittance by use of damping wigglers to reduce the emittance to below 1 nm-rad. The RF systems are designed to provide stable beam through tight RF phase and amplitude stability requirements.

  1. A high-entropy-wind r-process study based on nuclear-structure quantities from the new finite-range droplet model FRDM(2012)

    SciTech Connect (OSTI)

    Kratz, Karl-Ludwig; Farouqi, Khalil; Mller, Peter E-mail: kfarouqi@lsw.uni-heidelberg.de

    2014-09-01

    Attempts to explain the source of r-process elements in our solar system (S.S.) by particular astrophysical sites still face entwined uncertainties, stemming from the extrapolation of nuclear properties far from stability, inconsistent sources of different properties (e.g., nuclear masses and ?-decay properties), and the poor understanding of astrophysical conditions, which are hard to disentangle. In this paper we present results from the investigation of r-process in the high-entropy wind (HEW) of core-collapse supernovae (here chosen as one of the possible scenarios for this nucleosynthesis process), using new nuclear-data input calculated in a consistent approach, for masses and ?-decay properties from the new finite-range droplet model FRDM(2012). The accuracy of the new mass model is 0.56 MeV with respect to AME2003, to which it was adjusted. We compare the new HEW r-process abundance pattern to the latest S.S. r-process residuals and to our earlier calculations with the nuclear-structure quantities based on FRDM(1992). Substantial overall and specific local improvements in the calculated pattern of the r-process between A ? 110 and {sup 209}Bi, as well as remaining deficiencies, are discussed in terms of the underlying spherical and deformed shell structure far from stability.

  2. Computational Structural Mechanics

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

    load-2 TRACC RESEARCH Computational Fluid Dynamics Computational Structural Mechanics Transportation Systems Modeling Computational Structural Mechanics Overview of CSM Computational structural mechanics is a well-established methodology for the design and analysis of many components and structures found in the transportation field. Modern finite-element models (FEMs) play a major role in these evaluations, and sophisticated software, such as the commercially available LS-DYNA® code, is

  3. Modeling

    SciTech Connect (OSTI)

    Loth, E.; Tryggvason, G.; Tsuji, Y.; Elghobashi, S. E.; Crowe, Clayton T.; Berlemont, A.; Reeks, M.; Simonin, O.; Frank, Th; Onishi, Yasuo; Van Wachem, B.

    2005-09-01

    Slurry flows occur in many circumstances, including chemical manufacturing processes, pipeline transfer of coal, sand, and minerals; mud flows; and disposal of dredged materials. In this section we discuss slurry flow applications related to radioactive waste management. The Hanford tank waste solids and interstitial liquids will be mixed to form a slurry so it can be pumped out for retrieval and treatment. The waste is very complex chemically and physically. The ARIEL code is used to model the chemical interactions and fluid dynamics of the waste.

  4. Lipopolysaccharide density and structure govern the extent and distance of nanoparticle interaction with actual and model bacterial outer membranes

    SciTech Connect (OSTI)

    Jacobson, Kurt H.; Gunsolus, Ian L.; Kuech, Thomas R.; Troiano, Julianne M.; Melby, Eric S.; Lohse, Samuel E.; Hu, Dehong; Chrisler, William B.; Murphy, Catherine; Orr, Galya; Geiger, Franz M.; Haynes, Christy L.; Pedersen, Joel A.

    2015-07-24

    Design of nanomedicines and nanoparticle-based antimicrobial and antifouling formulations, and assessment of the potential implications of nanoparticle release into the environment require understanding nanoparticle interaction with bacterial surfaces. Here we demonstrate electrostatically driven association of functionalized nanoparticles with lipopolysaccharides of Gram-negative bacterial outer membranes and find that lipopolysaccharide structure influences the extent and location of binding relative to the lipid-solution interface. By manipulating the lipopolysaccharide content in Shewanella oneidensis outer membranes, we observed electrostatically driven interaction of cationic gold nanoparticles with the lipopolysaccharide-containing leaflet. We probed this interaction by quartz crystal microbalance with dissipation monitoring (QCM-D) and second harmonic generation (SHG) using solid-supported lipopolysaccharide-containing bilayers. Association of cationic nanoparticles increased with lipopolysaccharide content, while no association of anionic nanoparticles was observed. The harmonic-dependence of QCM-D measurements suggested that a population of the cationic nanoparticles was held at a distance from the outer leaflet-solution interface of bilayers containing smooth lipopolysaccharides (those bearing a long O-polysaccharide). Additionally, smooth lipopolysaccharides held the bulk of the associated cationic particles outside of the interfacial zone probed by SHG. Our results demonstrate that positively charged nanoparticles are more likely to interact with Gram-negative bacteria than are negatively charged particles, and this interaction occurs primarily through lipopolysaccharides.

  5. Lipopolysaccharide Density and Structure Govern the Extent and Distance of Nanoparticle Interaction with Actual and Model Bacterial Outer Membranes

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

    Jacobson, Kurt H.; Gunsolus, Ian L.; Kuech, Thomas R.; Troiano, Julianne M.; Melby, Eric S.; Lohse, Samuel E.; Hu, Dehong; Chrisler, William B.; Murphy, Catherine J.; Orr, Galya; et al

    2015-07-24

    We report that design of nanomedicines and nanoparticle-based antimicrobial and antifouling formulations, and assessment of the potential implications of nanoparticle release into the environment require understanding nanoparticle interaction with bacterial surfaces. Here we demonstrate electrostatically driven association of functionalized nanoparticles with lipopolysaccharides of Gram-negative bacterial outer membranes and find that lipopolysaccharide structure influences the extent and location of binding relative to the lipid-solution interface. By manipulating the lipopolysaccharide content in Shewanella oneidensis outer membranes, we observed electrostatically driven interaction of cationic gold nanoparticles with the lipopolysaccharide-containing leaflet. We probed this interaction by quartz crystal microbalance with dissipation monitoring (QCM-D) andmore » second harmonic generation (SHG) using solid-supported lipopolysaccharide-containing bilayers. Association of cationic nanoparticles increased with lipopolysaccharide content, while no association of anionic nanoparticles was observed. The harmonic-dependence of QCM-D measurements suggested that a population of the cationic nanoparticles was held at a distance from the outer leaflet-solution interface of bilayers containing smooth lipopolysaccharides (those bearing a long O-polysaccharide). Additionally, smooth lipopolysaccharides held the bulk of the associated cationic particles outside of the interfacial zone probed by SHG. Lastly, our results demonstrate that positively charged nanoparticles are more likely to interact with Gram-negative bacteria than are negatively charged particles, and this interaction occurs primarily through lipopolysaccharides.« less

  6. Electric Double-Layer Structure in Primitive Model Electrolytes. Comparing Molecular Dynamics with Local-Density Approximations

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

    Giera, Brian; Lawrence Livermore National Lab.; Henson, Neil; Kober, Edward M.; Shell, M. Scott; Squires, Todd M.

    2015-02-27

    We evaluate the accuracy of local-density approximations (LDAs) using explicit molecular dynamics simulations of binary electrolytes comprised of equisized ions in an implicit solvent. The Bikerman LDA, which considers ions to occupy a lattice, poorly captures excluded volume interactions between primitive model ions. Instead, LDAs based on the Carnahan–Starling (CS) hard-sphere equation of state capture simulated values of ideal and excess chemical potential profiles extremely well, as is the relationship between surface charge density and electrostatic potential. Excellent agreement between the EDL capacitances predicted by CS-LDAs and computed in molecular simulations is found even in systems where ion correlations drivemore » strong density and free charge oscillations within the EDL, despite the inability of LDAs to capture the oscillations in the detailed EDL profiles.« less

  7. HPC Colony II: FAST_OS II: Operating Systems and Runtime Systems...

    Office of Scientific and Technical Information (OSTI)

    Title: HPC Colony II: FASTOS II: Operating Systems and Runtime Systems at Extreme Scale ... task made difficult by the emerging variety of more complex computer architectures. ...

  8. FIRST HIGH-RESOLUTION IMAGES OF THE SUN IN THE 2796 Mg II k LINE

    SciTech Connect (OSTI)

    Riethmller, T. L.; Solanki, S. K.; Hirzberger, J.; Danilovic, S.; Barthol, P.; Gandorfer, A.; Gizon, L.; Berkefeld, T.; Schmidt, W.; Knlker, M.; Del Toro Iniesta, J. C.

    2013-10-10

    We present the first high-resolution solar images in the Mg II k 2796 line. The images, taken through a 4.8 broad interference filter, were obtained during the second science flight of Sunrise in 2013 June by the Sunrise Filter Imager (SuFI) instrument. The Mg II k images display structures that look qualitatively very similar to images taken in the core of Ca II H. The Mg II images exhibit reversed granulation (or shock waves) in the internetwork regions of the quiet Sun, at intensity contrasts that are similar to those found in Ca II H. Very prominent in Mg II are bright points, both in the quiet Sun and in plage regions, particularly near the disk center. These are much brighter than at other wavelengths sampled at similar resolution. Furthermore, Mg II k images also show fibril structures associated with plage regions. Again, the fibrils are similar to those seen in Ca II H images, but tend to be more pronounced, particularly in weak plage.

  9. Sloan Digital Sky Survey II (SDSS-II) Supernova Data

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    The Sloan Digital Sky Survey (SDSS) is a series of three interlocking imaging and spectroscopic surveys, carried out over an eight-year period with a dedicated 2.5m telescope located at Apache Point Observatory in Southern New Mexico. The SDSS Supernova Survey was one of those three components of SDSS and SDSS-II, a 3-year extension of the original SDSS that operated from July 2005 to July 2008. The Supernova Survey was a time-domain survey, involving repeat imaging of the same region of sky every other night, weather permitting. The primary scientific motivation was to detect and measure light curves for several hundred supernovae through repeat scans of the SDSS Southern equatorial stripe 82 (about 2.5? wide by ~120? long). Over the course of three 3-month campaigns SDSS-II SN discovered and measured multi-band lightcurves for ~500 spectroscopically confirmed Type Ia supernovae in the redshift range z=0.05-0.4. In addition, the project harvested a few hundred light curves for SNe Ia and discovered about 80 spectroscopically confirmed core-collapse supernovae (supernova types Ib/c and II).

  10. Searches for New Physics Using High Mass Dimuons at the CDF II Experiment

    SciTech Connect (OSTI)

    Karagoz Unel, Muge

    2004-12-01

    This work describes the measurement of inclusive jets cross section in the D0 experiment. This cross section is computed as a function of jet transverse momentum, in several rapidity intervals. This quantity is sensitive to the proton structure and is crucial for the determination of parton distribution functions (PDF), essentially for the gluon at high proton momentum fraction. The measurement presented here gives the first values obtained for Tevatron Run II for the cross section in several rapidity intervals, for an integrated luminosity of 143 pb{sup -1}. The results are in agreement, within the uncertainties, with theoretical Standard Model predictions, showing no evidence for new physics. This work points out the aspects of the detector which need better understanding to reach Run I precision and to constrain the PDFs.

  11. Swift Progress on NSLS-II Booster

    ScienceCinema (OSTI)

    None

    2013-07-17

    Get an inside look around the booster ring at the National Synchrotron Light Source II. The booster is part of the injector complex for NSLS-II, now under construction at Brookhaven Lab.

  12. Destilaria Joao Paulo II | Open Energy Information

    Open Energy Info (EERE)

    Joao Paulo II Jump to: navigation, search Name: Destilaria Joao Paulo II Place: Sao Simao, Sao Paulo, Brazil Zip: 14200-000 Product: Brazil based ethanol producer located in Sao...

  13. World War II | National Nuclear Security Administration

    National Nuclear Security Administration (NNSA)

    at NNSA Blog Home World War II World War II Keeping the "Spirit of '45 Alive" in Kansas City National Security Campus employees commemorated the 70th anniversary of the end...

  14. GRED III Phase II | Open Energy Information

    Open Energy Info (EERE)

    2010 DOI Not Provided Check for DOI availability: http:crossref.org Online Internet link for GRED III Phase II Citation Bernie Karl. 2010. GRED III Phase II. p....

  15. ALTERNATES I AND II.PDF

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

    ALTERNATES I AND II TO RIGHTS IN DATA - GENERAL AND RIGHTS IN DATA - PROGRAMS COVERED UNDER SPECIAL DATA STATUES As prescribed in 600.325(d)(1), the following Alternate I andor II ...

  16. ALCC Allocation Final Report: HPC Colony II

    SciTech Connect (OSTI)

    Jones, Terry R

    2013-11-01

    The report describes those activities of the HPC Colony II Project as they relate to their FY2013 ALCC Award.

  17. Copper (II) chloride-tetrachloroaluminate battery

    SciTech Connect (OSTI)

    Erbacher, J.K.; Hussey, C.L.; King, L.A.

    1980-06-10

    A pelletized, light weight, thermal battery having copper (II) chloride and an alkali tetrachloroaluminate as electrolytic components is disclosed.

  18. Neutron Scattering Studies of Vortex Matter in Type-II Superconductors

    SciTech Connect (OSTI)

    Xinsheng Ling

    2012-02-02

    The proposed program is an experimental study of the fundamental properties of Abrikosov vortex matter in type-II superconductors. Most superconducting materials used in applications such as MRI are type II and their transport properties are determined by the interplay between random pinning, interaction and thermal fluctuation effects in the vortex state. Given the technological importance of these materials, a fundamental understanding of the vortex matter is necessary. The vortex lines in type-II superconductors also form a useful model system for fundamental studies of a number of important issues in condensed matter physics, such as the presence of a symmetry-breaking phase transition in the presence of random pinning. Recent advances in neutron scattering facilities such as the major upgrade of the NIST cold source and the Spallation Neutron Source are providing unprecedented opportunities in addressing some of the longstanding issues in vortex physics. The core component of the proposed program is to use small angle neutron scattering and Bitter decoration experiments to provide the most stringent test of the Bragg glass theory by measuring the structure factor in both the real and reciprocal spaces. The proposed experiments include a neutron reflectometry experiment to measure the precise Q-dependence of the structure factor of the vortex lattice in the Bragg glass state. A second set of SANS experiments will be on a shear-strained Nb single crystal for testing a recently proposed theory of the stability of Bragg glass. The objective is to artificially create a set of parallel grain boundaries into a Nb single crystal and use SANS to measure the vortex matter diffraction pattern as a function of the changing angle between the applied magnetic field to the grain boundaries. The intrinsic merits of the proposed work are a new fundamental understanding of type-II superconductors on which superconducting technology is based, and a firm understanding of phases

  19. Milford Wind Corridor Phase II | Open Energy Information

    Open Energy Info (EERE)

    II Jump to: navigation, search Name Milford Wind Corridor Phase II Facility Milford Wind Corridor Phase II Sector Wind energy Facility Type Commercial Scale Wind Facility Status In...

  20. Windland (Boxcar II) Wind Farm | Open Energy Information

    Open Energy Info (EERE)

    Windland (Boxcar II) Wind Farm Jump to: navigation, search Name Windland (Boxcar II) Wind Farm Facility Windland (Boxcar II) Sector Wind energy Facility Type Commercial Scale Wind...

  1. Kotzebue Wind Project Phase II & III | Open Energy Information

    Open Energy Info (EERE)

    II & III Jump to: navigation, search Name Kotzebue Wind Project Phase II & III Facility Kotzebue Wind Project Phase II & III Sector Wind energy Facility Type Commercial Scale Wind...

  2. Champion (Roscoe II) Wind Farm | Open Energy Information

    Open Energy Info (EERE)

    Champion (Roscoe II) Wind Farm Jump to: navigation, search Name Champion (Roscoe II) Wind Farm Facility Champion (Roscoe II) Sector Wind energy Facility Type Commercial Scale Wind...

  3. University of Minnesota Morris II - PES | Open Energy Information

    Open Energy Info (EERE)

    Morris II - PES Jump to: navigation, search Name University of Minnesota Morris II - PES Facility University of Minnesota Morris II - PES Sector Wind energy Facility Type Community...

  4. Mountain View Power Partners II Wind Farm | Open Energy Information

    Open Energy Info (EERE)

    II Wind Farm Jump to: navigation, search Name Mountain View Power Partners II Wind Farm Facility Mountain View Power Partners II Sector Wind energy Facility Type Commercial Scale...

  5. Langdon II - FPL Wind Farm | Open Energy Information

    Open Energy Info (EERE)

    Langdon II - FPL Wind Farm Jump to: navigation, search Name Langdon II - FPL Wind Farm Facility Langdon II - FPL Sector Wind energy Facility Type Commercial Scale Wind Facility...

  6. Karen Avenue Wind Farm II (San Gorgonio Farms) | Open Energy...

    Open Energy Info (EERE)

    Farm II (San Gorgonio Farms) Jump to: navigation, search Name Karen Avenue Wind Farm II (San Gorgonio Farms) Facility Karen Avenue Windfarm II (San Gorgonio Farms) Sector Wind...

  7. Buffalo Ridge II Wind Power Project | Open Energy Information

    Open Energy Info (EERE)

    II Wind Power Project Jump to: navigation, search Name Buffalo Ridge II Wind Power Project Facility Buffalo Ridge II Wind Power Project Sector Wind energy Facility Type Commercial...

  8. Condon Wind Project phase II | Open Energy Information

    Open Energy Info (EERE)

    Project phase II Jump to: navigation, search Name Condon Wind Project phase II Facility Condon Wind Project phase II Sector Wind energy Facility Type Commercial Scale Wind Facility...

  9. AE Biofuels Inc formerly Marwich II Ltd | Open Energy Information

    Open Energy Info (EERE)

    Marwich II Ltd Jump to: navigation, search Name: AE Biofuels Inc. (formerly Marwich II Ltd.) Place: West Palm Beach, Florida Zip: 33414 Sector: Biofuels Product: Marwich II, Ltd....

  10. II

    Office of Legacy Management (LM)

    ... The housekeeping site consisted of approximately 20 used, empty, rusted, steel 0.9 liter (1 quart) oil cans. The oil cans were potentially from the site activities in the 1960's ...

  11. II

    Office of Legacy Management (LM)

    ... DE-AC05-840R21400 with Martin Marietta Energy Systems, Inc. The authors wish to acknowledge the contributions of R. E Carrier, W. D. Cottrell, D. A. Roberts, and J. K. ...

  12. II

    Office of Legacy Management (LM)

    Granite City Steel Division, Granite City, Illinois . . . . . . . . . . . . . . . ' . . . . . . . . . . 7 3 Diagram of the New Betatron Building, Granite City Steel facility, ...

  13. II

    Annual Energy Outlook [U.S. Energy Information Administration (EIA)]

    describes the concen- 1) because control devices, such as baghouse filters and tration of hydrogen ions along a scale (from 0 to 14) that electrostatic precipitators, remove most...

  14. II

    Office of Legacy Management (LM)

    ... contaminated materials were surveyed by the Brookhaven Medical Group and shipped off-site. ... Normally, uranium contains 0.711% usU. Uranium in which the 235 isotope concentration has ...

  15. II

    Office of Legacy Management (LM)

    l7aa AMY y ~UJs,bp 7 DOE/OR/20722-20 *1 F F c Formerly Utilized Sites Remedial Action Program (FUSRAP) Contract No. DE-AC05-810R20722 RADIOLOGICAL SURVEY REPORT FOR THE FORMER MIDDLESEX SAMPLING PLANT Middlesex, New Jersey Bechtel Job 14501 Bechtel National, Inc. Advanced Technology Division March 1985 Technical Information Center Office of Scientific and Technical Information U.S. Department of Energy ---___- __-_ __~__ .-_. ..__ - ~-___ LEGAL NOTICE This report was prepared as an nccount of

  16. II*

    Gasoline and Diesel Fuel Update (EIA)

    alone. That number represents the net inflow of foreign oil as a percentage of total oil consumption. By this measure, U.S. Trends dependence has never reached 50.0 percent on...

  17. Low Noise Borehole Triaxial Seismometer Phase II

    SciTech Connect (OSTI)

    Kerr, James D; McClung, David W

    2006-11-06

    This report describes the preliminary design and the effort to date of Phase II of a Low Noise Borehole Triaxial Seismometer for use in networks of seismic stations for monitoring underground nuclear explosions. The design uses the latest technology of broadband seismic instrumentation. Each parameter of the seismometer is defined in terms of the known physical limits of the parameter. These limits are defined by the commercially available components, and the physical size constraints. A theoretical design is proposed, and a preliminary prototype model of the proposed instrument has been built. This prototype used the sensor module of the KS2000. The installation equipment (hole locks, etc.) has been designed and one unit has been installed in a borehole. The final design of the sensors and electronics and leveling mechanism is in process. Noise testing is scheduled for the last quarter of 2006.

  18. Structural health and prognostics management for offshore wind turbines : case studies of rotor fault and blade damage with initial O&M cost modeling.

    SciTech Connect (OSTI)

    Myrent, Noah J.; Kusnick, Joshua F.; Barrett, Natalie C.; Adams, Douglas E.; Griffith, Daniel Todd

    2013-04-01

    Operations and maintenance costs for offshore wind plants are significantly higher than the current costs for land-based (onshore) wind plants. One way to reduce these costs would be to implement a structural health and prognostic management (SHPM) system as part of a condition based maintenance paradigm with smart load management and utilize a state-based cost model to assess the economics associated with use of the SHPM system. To facilitate the development of such a system a multi-scale modeling approach developed in prior work is used to identify how the underlying physics of the system are affected by the presence of damage and faults, and how these changes manifest themselves in the operational response of a full turbine. This methodology was used to investigate two case studies: (1) the effects of rotor imbalance due to pitch error (aerodynamic imbalance) and mass imbalance and (2) disbond of the shear web; both on a 5-MW offshore wind turbine in the present report. Based on simulations of damage in the turbine model, the operational measurements that demonstrated the highest sensitivity to the damage/faults were the blade tip accelerations and local pitching moments for both imbalance and shear web disbond. The initial cost model provided a great deal of insight into the estimated savings in operations and maintenance costs due to the implementation of an effective SHPM system. The integration of the health monitoring information and O&M cost versus damage/fault severity information provides the initial steps to identify processes to reduce operations and maintenance costs for an offshore wind farm while increasing turbine availability, revenue, and overall profit.

  19. A structural model of anti-anti-[sigma];#963; inhibition by a two-component receiver domain: the PhyR stress response regulator

    SciTech Connect (OSTI)

    Herrou, Julien; Foreman, Robert; Fiebig, Aretha; Crosson, Sean

    2012-03-30

    PhyR is a hybrid stress regulator conserved in {alpha}-proteobacteria that contains an N-terminal {sigma}-like (SL) domain and a C-terminal receiver domain. Phosphorylation of the receiver domain is known to promote binding of the SL domain to an anti-{sigma} factor. PhyR thus functions as an anti-anti-{sigma} factor in its phosphorylated state. We present genetic evidence that Caulobacter crescentus PhyR is a phosphorylation-dependent stress regulator that functions in the same pathway as {sigma}{sup T} and its anti-{sigma} factor, NepR. Additionally, we report the X-ray crystal structure of PhyR at 1.25 {angstrom} resolution, which provides insight into the mechanism of anti-anti-{sigma} regulation. Direct intramolecular contact between the PhyR receiver and SL domains spans regions {sigma}{sub 2} and {sigma}{sub 4}, likely serving to stabilize the SL domain in a closed conformation. The molecular surface of the receiver domain contacting the SL domain is the structural equivalent of {alpha}4-{beta}5-{alpha}5, which is known to undergo dynamic conformational change upon phosphorylation in a diverse range of receiver proteins. We propose a structural model of PhyR regulation in which receiver phosphorylation destabilizes the intramolecular interaction between SL and receiver domains, thereby permitting regions {sigma}{sub 2} and {sigma}{sub 4} in the SL domain to open about a flexible connector loop and bind anti-{sigma} factor.

  20. A structural model of anti-anti-[sigma] inhibition by a two-component receiver domain: the PhyR stress response regulator

    SciTech Connect (OSTI)

    Herrou, Julien; Foreman, Robert; Fiebig, Aretha; Crosson, Sean

    2012-05-09

    PhyR is a hybrid stress regulator conserved in {alpha}-proteobacteria that contains an N-terminal {sigma}-like (SL) domain and a C-terminal receiver domain. Phosphorylation of the receiver domain is known to promote binding of the SL domain to an anti-{sigma} factor. PhyR thus functions as an anti-anti-{sigma} factor in its phosphorylated state. We present genetic evidence that Caulobacter crescentus PhyR is a phosphorylation-dependent stress regulator that functions in the same pathway as {sigma}{sup T} and its anti-{sigma} factor, NepR. Additionally, we report the X-ray crystal structure of PhyR at 1.25 {angstrom} resolution, which provides insight into the mechanism of anti-anti-{sigma} regulation. Direct intramolecular contact between the PhyR receiver and SL domains spans regions {sigma}{sub 2} and {sigma}{sub 4}, likely serving to stabilize the SL domain in a closed conformation. The molecular surface of the receiver domain contacting the SL domain is the structural equivalent of {alpha}4-{beta}5-{alpha}5, which is known to undergo dynamic conformational change upon phosphorylation in a diverse range of receiver proteins. We propose a structural model of PhyR regulation in which receiver phosphorylation destabilizes the intramolecular interaction between SL and receiver domains, thereby permitting regions {sigma}{sub 2} and {sigma}{sub 4} in the SL domain to open about a flexible connector loop and bind anti-{sigma} factor.