National Library of Energy BETA

Sample records for ii structural model

  1. Chap. II : Les structures

    E-Print Network [OSTI]

    Poinsot, Laurent

    Chap. II : Les objets structur´es Laurent Poinsot Chap. II : Les objets structur´es Laurent Poinsot 12 f´evrier 2009 #12;Chap. II : Les objets structur´es Laurent Poinsot Les objets structur´es Pour de types "structur´es". #12;Chap. II : Les objets structur´es Laurent Poinsot Les objets structur´es

  2. First Structure Formation: II. Cosmic String + Hot Dark Matter Models

    E-Print Network [OSTI]

    Tom Abel; Albert Stebbins; Peter Anninos; Michael L. Norman

    1997-06-26

    We examine the structure of baryonic wakes in the cosmological fluid which would form behind GUT-scale cosmic strings at early times (redshifts z > 100) in a neutrino-dominated universe. We show, using simple analytical arguments as well as 1- and 2-dimensional hydrodynamical simulations, that these wakes will NOT be able to form interesting cosmological objects before the neutrino component collapses. The width of the baryonic wakes (< 10 kpc comoving) is smaller than the scale of wiggles on the strings and are probably not enhanced by the wiggliness of the string network.

  3. 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.

  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...

  5. Modeling of Alpine Atmospheric Dynamics II

    E-Print Network [OSTI]

    Gohm, Alexander

    Modeling of Alpine Atmospheric Dynamics II 707.424, VU 2, SS2005 Unit 7: Model code structure: mesoscale convective system 17-18 April 2004: Sierra hydraulic jump case 21 January 2005: the "Universiade) Introduction (brief description of the phenomenon and a description of the model and of the measurements

  6. A Structure-Based Model of Energy Transfer Reveals the Principles of Light Harvesting in Photosystem II Supercomplexes

    E-Print Network [OSTI]

    Fleming, Graham R.

    in Photosystem II Supercomplexes Doran I. G. Bennett, Kapil Amarnath, and Graham R. Fleming* Department

  7. 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...

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

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

    longer, and could lead to feeling satisfied after smaller portions, lowering overall food intake, which could help treat obesity. Knowing the mechanism of action for TPP II...

  9. Insight into the Structure of Light Harvesting Complex II and its Stabilization in Detergent Solution

    SciTech Connect (OSTI)

    Cardoso, Mateus B [ORNL; Smolensky, Dmitriy [ORNL; Heller, William T [ORNL; O'Neill, Hugh Michael [ORNL

    2009-01-01

    The structure of spinach light-harvesting complex II (LHC II), stabilized in a solution of the detergent n-octyl-{beta}-d-glucoside (BOG), was investigated by small-angle neutron scattering (SANS). Physicochemical characterization of the isolated complex indicated that it was pure (>95%) and also in its native trimeric state. SANS with contrast variation was used to investigate the properties of the protein-detergent complex at three different H{sub 2}O/D{sub 2}O contrast match points, enabling the scattering properties of the protein and detergent to be investigated independently. The topological shape of LHC II, determined using ab initio shape restoration methods from the SANS data at the contrast match point of BOG, was consistent with the X-ray crystallographic structure of LHC II (Liu et al. Nature 2004 428, 287-292). The interactions of the protein and detergent were investigated at the contrast match point for the protein and also in 100% D{sub 2}O. The data suggested that BOG micelle structure was altered by its interaction with LHC II, but large aggregate structures were not formed. Indirect Fourier transform analysis of the LHC II/BOG scattering curves showed that the increase in the maximum dimension of the protein-detergent complex was consistent with the presence of a monolayer of detergent surrounding the protein. A model of the LHC II/BOG complex was generated to interpret the measurements made in 100% D{sub 2}O. This model adequately reproduced the overall size of the LHC II/BOG complex, but demonstrated that the detergent does not have a highly regular shape that surrounds the hydrophobic periphery of LHC II. In addition to demonstrating that natively structured LHC II can be produced for functional characterization and for use in artificial solar energy applications, the analysis and modeling approaches described here can be used for characterizing detergent-associated {alpha}-helical transmembrane proteins.

  10. 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.

  11. Inert Doublet Model and LEP II Limits

    E-Print Network [OSTI]

    Erik Lundstrom; Michael Gustafsson; Joakim Edsjo

    2009-02-19

    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.

  12. 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.

  13. WASTES II model storage requirements benchmark testing

    SciTech Connect (OSTI)

    Shay, M.R.; Walling, R.C.; Altenhofen, M.K.

    1986-09-01

    A study was conducted to benchmark results obtained from using the Waste System Transportation and Economic Simulation - Version II (WASTES II) model against information published in the ''Spent Fuel Storage Requirements'' report (DOE/RL-84-1). The WASTES model was developed by PNL for use in evaluating the spent-fuel storage and transportation requirements and costs for the US Department of Energy (DOE). The ''Spent Fuel Storage Requirements'' report is issued annually by the DOE and provides both historical/projected spent fuel inventory data and storage requirements data based on information supplied directly from utilities. The objective of this study is to compare the total inventory and storage requirements documented in the ''Spent Fuel Storage Requirements'' report with similar data that results from use of the WASTES model. Three differences have been identified as a result of benchmark testing. Two minor differences are present in the total inventory projected and the equivalent metric tons of uranium of spent fuel requiring storage. These differences result from the way reinserted spent fuel is handled and the methods used to calculate mass equivalents. A third difference is found in the storage requirements for the case that uses intra-utility transshipment. This discrepancy is due to the Oyster Creek reactor, which is shown to not require additional storage in the Spent Fuel Storage Requirements report, even though there is no destination reactor of the same type within its utility. The discrepancy was corrected soon after the 1984 ''Spent Fuel Storage Requirements report was issued and does not appear in more recent documents (DOE/RL-85-2).

  14. Subspace modelling for structured noise suppression

    E-Print Network [OSTI]

    Zhiqiang Xu; Laura Rebollo-Neira; A. Plastino

    2009-08-07

    The problem of structured noise suppression is addressed by i)modelling the subspaces hosting the components of the signal conveying the information and ii)applying a non-extensive nonlinear technique for effecting the right separation. Although the approach is applicable to all situations satisfying the hypothesis of the proposed framework, this work is motivated by a particular scenario, namely, the cancellation of low frequency noise in broadband seismic signals.

  15. Protein Structure Modeling With MODELLER Narayanan Eswar$

    E-Print Network [OSTI]

    Sali, Andrej

    of MODELLER to construct a comparative model for a protein with unknown structure. Automation of similar se- quence and the template(s); (iii) building a model based on the alignment with the cho- sen user intervention and within minutes on a desktop computer. Apart from model building, MODELLER can

  16. Structural Equation Modeling For Travel Behavior Research

    E-Print Network [OSTI]

    Golob, Thomas F.

    2011-01-01

    STREAMS (Structural Equation Modeling Made Simple) is aGerbing, 1988. Structural equation modeling in practice: aP.M. , 1989. EQS Structural Equations Program Manual. BMDP

  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 NRCs 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. Synthesis and X-ray Crystal Structures of Palladium(II) and Platinum(II) Complexes of the PCP-Type Chiral

    E-Print Network [OSTI]

    Zhang, Xumu

    Synthesis and X-ray Crystal Structures of Palladium(II) and Platinum(II) Complexes of the PCP-assembly of one- dimensional polymeric organometallic structures.9 Re- cently, palladium complexes with a PCP

  19. Band structures Optical absorption Summary Key concepts in Density Functional Theory (II)

    E-Print Network [OSTI]

    Botti, Silvana

    Band structures Optical absorption Summary Key concepts in Density Functional Theory (II) Kohn-Sham scheme, band structure and optical spectra Silvana Botti European Theoretical Spectroscopy Facility (ETSF, Belfast Key concepts in Density Functional Theory (II) Silvana Botti #12;Band structures Optical

  20. Eight-band kp modeling of InAs/InGaAsSb type-II W-design quantum well structures for interband cascade lasers emitting in a broad range of mid infrared

    SciTech Connect (OSTI)

    Ryczko, K.; S?k, G.; Misiewicz, J. [Institute of Physics, Wroc?aw University of Technology, Wybrze?e Wyspia?skiego 27, 50-370 Wroc?aw (Poland)

    2013-12-14

    Band structure properties of the type-II W-design AlSb/InAs/GaIn(As)Sb/InAs/AlSb quantum wells have been investigated theoretically in a systematic manner and with respect to their use in the active region of interband cascade laser for a broad range of emission in mid infrared between below 3 to beyond 10??m. Eight-band kp approach has been utilized to calculate the electronic subbands. The fundamental optical transition energy and the corresponding oscillator strength have been determined in function of the thickness of InAs and GaIn(As)Sb layers and the composition of the latter. There have been considered active structures on two types of relevant substrates, GaSb and InAs, introducing slightly modified strain conditions. Additionally, the effect of external electric field has been taken into account to simulate the conditions occurring in the operational devices. The results show that introducing arsenic as fourth element into the valence band well of the type-II W-design system, and then altering its composition, can efficiently enhance the transition oscillator strength and allow additionally increasing the emission wavelength, which makes this solution prospective for improved performance and long wavelength interband cascade lasers.

  1. 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.

  2. Structural Analysis of Combustion Models

    E-Print Network [OSTI]

    Tth, J; Zsly, I

    2013-01-01

    Using ReactionKinetics, a Mathematica based package a few dozen detailed models for combustion of hydrogen, carbon monoxide and methanol are investigated. Essential structural characteristics are pulled out, and similarities and differences of the mechanisms are highlighted. These investigations can be used before or parallel with usual numerical investigations, such as pathway analysis, sensitivity analysis, parameter estimation, or simulation.

  3. Bayesian Analysis of the Phase II IASCASCE Structural Health Monitoring Experimental Benchmark Data

    E-Print Network [OSTI]

    Heaton, Thomas H.

    Bayesian Analysis of the Phase II IASCASCE Structural Health Monitoring Experimental BenchmarkASCE Task Group on Structural Health Monitoring. This study involves damage detection and assessment; Identification; Bench marks; Structural analysis; Modal analysis. Introduction Structural health monitoring (SHM

  4. The nonlinear mean-...eld model of nuclear matter II

    E-Print Network [OSTI]

    equation. However it was claimed [4] that the negative- energy contribution should be suppressed dueThe nonlinear mean-...eld model of nuclear matter II -- renormalized optical potential -- K coupling potential. We have found the suppression of the negative-energy propaga- tion compared

  5. Investigation of Detergent Effects on the Solution Structure of Spinach Light Harvesting Complex II

    SciTech Connect (OSTI)

    Cardoso, Mateus B [ORNL; Smolensky, Dmitriy [ORNL; Heller, William T [ORNL; O'Neill, Hugh Michael [ORNL

    2010-01-01

    The properties of spinach light harvesting complex II (LHC II), stabilized in the detergents Triton X-100 (TX100) and n-Octyl-{beta}-D-Glucoside (BOG), were investigated by small-angle neutron scattering (SANS). The LHC II-BOG scattering curve overlaid well with the theoretical scattering curve generated from the crystal structure of LHC II indicating that the protein preparation was in its native functional state. On the other hand, the simulated LHC II curve deviated significantly from the LHC II-TX100 experimental data. Analysis by circular dichroism spectroscopy supported the SANS analysis and showed that LHC II-TX100 is inactivated. This investigation has implications for extracting and stabilizing photosynthetic membrane proteins for the development of biohybrid photoconversion devices.

  6. Visual Information Systems Pr. Robert Laurini Chapter II: GIS: Data Modeling 1

    E-Print Network [OSTI]

    Laurini, Robert

    Visual Information Systems Pr. Robert Laurini Chapter II: GIS: Data Modeling 1 Chapter II sciences Archaeology Big real estate planning and management etc GIS: Data Modeling 2. Robert Laurini Chapter II: GIS: Data Modeling 2 2.1 Geographic Data Modeling Discrete Objects

  7. Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power AdministrationRobust,Field-effectWorking With U.S.Week DayDr.Theories81 toDepartment ofTopo II: AnTopo II:

  8. Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power AdministrationRobust,Field-effectWorking With U.S.Week DayDr.Theories81 toDepartment ofTopo II:Topoisomerase II

  9. -structures and s-structures: Translating the models Gunter Fuchs

    E-Print Network [OSTI]

    Fuchs, Gunter

    -structures and s-structures: Translating the models Gunter Fuchs Westf¨alische Wilhelms a translation procedure between -structures, which correspond to premice in the Friedman-Jensen indexing convention on the one hand and s-structures, which are essentially the same as premice in the Mitchell

  10. Structure formation: Models, Dynamics and Status

    E-Print Network [OSTI]

    T. Padmanabhan

    1995-08-25

    The constraints on the models for the structure formation arising from various cosmological observations at different length scales are reviewed. The status of different models for structure formation is examined critically in the light of these observations.

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

    Office of Scientific and Technical Information (OSTI)

    crystal structure of HsP5CDH was determined using experimental phasing. Structures of the mutant enzymes S352A (2.4 angstrom) and S352L (2.85 angstrom) were...

  12. Experimental Response of Buildings Designed with Metallic Structural Fuses. II

    E-Print Network [OSTI]

    Bruneau, Michel

    floor vibrations in buildings designed per the structural fuse concept. The seismic isolation device 0733-9445 2009 135:4 394 CE Database subject headings: Structural design; Steel structures; Seismic design; Seismic effects; Damping; Inelasticity; Ductility; Shake table tests. Introduction Passive energy

  13. Modeling of a Foamed Emulsion Bioreactor: II. Model Parametric Sensitivity

    E-Print Network [OSTI]

    Periodicals, Inc. KEYWORDS: VOC control; air pollution control; modeling; biologically activated foam filters are increasingly utilized for air pollution control from stationary sources (Cox and Deshusses in air was examined. Model parametric sensitivity studies showed which parameters affect the removal

  14. Hybrid Model Structures Aaron David Ames

    E-Print Network [OSTI]

    Ames, Aaron

    Hybrid Model Structures by Aaron David Ames B.A. (University of St. Thomas) 2001 B.S. (University of California, Berkeley Fall 2006 #12;Hybrid Model Structures Copyright 2006 by Aaron David Ames #12;Abstract Hybrid Model Structures by Aaron David Ames Masters of Arts in Mathematics University of California

  15. Best Entry Points for Structured Document Retrieval Part II: Types, Usage and Effectiveness

    E-Print Network [OSTI]

    Lalmas, Mounia

    Best Entry Points for Structured Document Retrieval Part II: Types, Usage and Effectiveness Jane documents. This paper examines the concept of best entry points, which are document components from which of best entry points in structured document retrieval, and their usage and effectiveness in real

  16. Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home RoomPreservationBio-Inspired Solar FuelTechnologyTel:FebruaryEIA's Today8Topo II: An Enzyme

  17. Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home RoomPreservationBio-Inspired Solar FuelTechnologyTel:FebruaryEIA's Today8Topo II: An

  18. Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power AdministrationRobust,Field-effectWorking With U.S.Week DayDr.Theories81 toDepartment ofTopo II: AnTopo

  19. Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power AdministrationRobust,Field-effectWorking With U.S.Week DayDr.Theories81 toDepartment ofTopo II:

  20. Topoisomerase II Structure Suggests Novel DNA Cleavage Mechanism

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power AdministrationRobust,Field-effectWorking With U.S.Week DayDr.Theories81 toDepartment ofTopo II:Topoisomerase

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

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home RoomPreservation of Fe(II) by Carbon-Rich MatricesstudentsProjects ArgonneProofreading RNA:

  2. Structure of the ESCRT-II Endosomal Trafficking Complex

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power AdministrationRobust,Field-effect PhotovoltaicsStructure and Receptor SpecificityStructure of theStructure

  3. Engineering the angiotensin II type 1 receptor for structural studies

    E-Print Network [OSTI]

    Thomas, Jennifer Ann

    2015-02-03

    signal-regulated kinases (ERKs) and promote the internalisation of ?2AR through clathrin-coated pits. Adapted from 3. Conformational changes in the activation of GPCRs Initially, all GPCR structures were of receptors in the inactive conformation...

  4. Structure of the ESCRT-II endosomal trafficking complex

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power AdministrationRobust,Field-effect PhotovoltaicsStructure and Receptor SpecificityStructure of

  5. PHASE I AND II PARKING STRUCTURE CONDITION SURVEY

    E-Print Network [OSTI]

    University of Hawaii at Manoa Facilities Planning and Management Office Project No. UHM 001A-006-11 FINAL of Hawaii at Manoa. The survey included a visual inspection of architectural, structural, mechanical, fire elevators. I items requiring repair or maintenance are identified and estimated construction costs

  6. Dynamics of a Simple Model for Turbulence of the Second Sound in Helium II

    E-Print Network [OSTI]

    B. V. Chirikov; V. G. Davidovsky

    2000-06-13

    The results of numerical experiments on chaotic ('turbulent') dynamics of the second sound in helium II are presented and discussed based on a very simple model proposed and theoretically studied recently by Khalatnikov and Kroyter. Using a powerful present-day techniques for the studying nonlinear phenomena, we confirm their results on the stationary oscillation in helium and its stability as well as on a qualitative picture of successive transitions to limit cycles and chaos. However, the experiments revealed also a much more complicated structure of the bifurcations than it was expected. The fractal structure of chaotic attractors was also studied including their noninteger dimension. Surprisingly, a very simple model used in all these studies not only qualitatively represents the behavior of helium in laboratory experiments but also allows for a correct order-of-magnitude estimate of the critical heat pumping into helium at bifurcations.

  7. The persistent cosmic web and its filamentary structure II: Illustrations

    E-Print Network [OSTI]

    Thierry Sousbie; Christophe Pichon; Hajime Kawahara

    2010-09-21

    The recently introduced discrete persistent structure extractor (DisPerSE, Soubie 2010, paper I) is implemented on realistic 3D cosmological simulations and observed redshift catalogues (SDSS); it is found that DisPerSE traces equally well the observed filaments, walls, and voids in both cases. In either setting, filaments are shown to connect onto halos, outskirt walls, which circumvent voids. Indeed this algorithm operates directly on the particles without assuming anything about the distribution, and yields a natural (topologically motivated) self-consistent criterion for selecting the significance level of the identified structures. It is shown that this extraction is possible even for very sparsely sampled point processes, as a function of the persistence ratio. Hence astrophysicists should be in a position to trace and measure precisely the filaments, walls and voids from such samples and assess the confidence of the post-processed sets as a function of this threshold, which can be expressed relative to the expected amplitude of shot noise. In a cosmic framework, this criterion is comparable to friend of friend for the identifications of peaks, while it also identifies the connected filaments and walls, and quantitatively recovers the full set of topological invariants (Betti numbers) {\\sl directly from the particles} as a function of the persistence threshold. This criterion is found to be sufficient even if one particle out of two is noise, when the persistence ratio is set to 3-sigma or more. The algorithm is also implemented on the SDSS catalogue and used to locat interesting configurations of the filamentary structure. In this context we carried the identification of an ``optically faint'' cluster at the intersection of filaments through the recent observation of its X-ray counterpart by SUZAKU. The corresponding filament catalogue will be made available online.

  8. Smart Structures: Model Development and Control Applications

    E-Print Network [OSTI]

    Smart Structures: Model Development and Control Applications Ralph C. Smith Center for Research for smart structure which utilize piezoelectric, electrostrictive, magnetostrictive or shape memory alloys of the structure. The limitations on the mass and size of transducers are often relaxed in industrial applications

  9. 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.

  10. Low Mach Number Modeling of Type Ia Supernovae. II. Energy Evolution

    E-Print Network [OSTI]

    Almgren, Ann S.; Bell, John B.; Rendleman, Charles A.; Zingale, Mike

    2006-01-01

    Number Modeling of Type Ia Supernovae. II. Energy EvolutionIa. Subject headings: supernovae: general white dwarfs the ignition of Type Ia supernovae (SNe Ia) is critical to

  11. II*

    Gasoline and Diesel Fuel Update (EIA)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of Natural GasAdjustments (Billion Cubic Feet) Wyoming Dry NaturalPrices1Markets See full Hydrocarbon Gas2 II Now

  12. From forced collapse to H ii region expansion in Mon R2: Envelope density structure and age determination with Herschel

    E-Print Network [OSTI]

    Didelon, P; Tremblin, P; Hill, T; Hony, S; Hennemann, M; Hennebelle, P; Anderson, L D; Galliano, F; Schneider, N; Rayner, T; Rygl, K; Louvet, F; Zavagno, A; Konyves, V; Sauvage, M; Andre, Ph; Bontemps, S; Peretto, N; Griffin, M; Gonzalez, M; Lebouteiller, V; Arzoumanian, D; Benedettini, M; Di Francesco, J; Menshchikov, A; Minier, V; Luong, Q Nguyen; Bernard, J -P; Palmeirim, P; Pezzuto, S; Rivera-Ingraham, A; Russeil, D; Ward-Thompson, D; White, G J

    2015-01-01

    The surroundings of HII regions can have a profound influence on their development, morphology, and evolution. This paper explores the effect of the environment on H II regions in the MonR2 molecular cloud. We aim to investigate the density structure of envelopes surrounding HII regions and to determine their collapse and ionisation expansion ages. The Mon R2 molecular cloud is an ideal target since it hosts an H II region association. Column density and temperature images derived from Herschel data were used together to model the structure of HII bubbles and their surrounding envelopes. The resulting observational constraints were used to follow the development of the Mon R2 ionised regions with analytical calculations and numerical simulations. The four hot bubbles associated with H II regions are surrounded by dense, cold, and neutral gas envelopes. The radial density profiles are reminiscent of those of low-mass protostellar envelopes. The inner parts of envelopes of all four HII regions could be free-fal...

  13. Quantum chaos in the nuclear collective model: II. Peres lattices

    E-Print Network [OSTI]

    Pavel Stransky; Petr Hruska; Pavel Cejnar

    2009-02-23

    This is a continuation of our preceding paper 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. A good qualitative agreement with standard measures of chaos is manifested. The method provides an efficient tool for studying structural changes of eigenstates across quantum spectra of general systems.

  14. FILAMENT CHANNEL STRUCTURES IN A Si IV LINE RELATED TO A 3D MAGNETIC MODEL

    E-Print Network [OSTI]

    Aulanier, Guillaume

    FILAMENT CHANNEL STRUCTURES IN A Si IV LINE RELATED TO A 3D MAGNETIC MODEL T. A. KUCERA1,, G. A recent 3D magnetic model of filament support (Aulanier and Démoulin, 1998) has shown that specific of a filament observed in H and Ca II lines with the German telescope VTT in Tenerife on 25 September 1996

  15. The Structure of Tradeoffs in Model Building

    E-Print Network [OSTI]

    Weisberg, Michael

    The Structure of Tradeoffs in Model Building John Matthewson Australia National University Michael of model building depending on their theoretical goals (1966). His own discussion argued that a three three types of tradeoff relevant for model building. After giving definitions for these, we investigate

  16. Crystal Structure Representations for Machine Learning Models of Formation Energies

    E-Print Network [OSTI]

    Faber, Felix; von Lilienfeld, O Anatole; Armiento, Rickard

    2015-01-01

    We introduce and evaluate a set of feature vector representations of crystal structures for machine learning (ML) models of formation energies of solids. ML models of atomization energies of organic molecules have been successful using a Coulomb matrix representation of the molecule. We consider three ways to generalize such representations to periodic systems: (i) a matrix where each element is related to the Ewald sum of the electrostatic interaction between two different atoms in the unit cell repeated over the lattice; (ii) an extended Coulomb-like matrix that takes into account a number of neighboring unit cells; and (iii) an Ansatz that mimics the periodicity and the basic features of the elements in the Ewald sum matrix by using a sine function of the crystal coordinates of the atoms. The representations are compared for a Laplacian kernel with Manhattan norm, trained to reproduce formation energies using a data set of 3938 crystal structures obtained from the Materials Project. For training sets consi...

  17. Super Models, Old King Coal II, & Civil Disobedience For fellow technocrats: "Climate simulations for 1880-2003 with GISS modelE", to appear soon

    E-Print Network [OSTI]

    Hansen, James E.

    Super Models, Old King Coal II, & Civil Disobedience Model: For fellow technocrats: "Climate" was a guise, using prurient interest to gain attention. Sorry! "Old King Coal II" and "Civil Disobedience" are accurate headings. Old King Coal II: Thanks for comments/suggestions re my "Old King Coal" e-mail. Main

  18. 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.

  19. SYNTHESIS AND STRUCTURE OF A METAL-ORGANIC SOLID HAVING THE CADMIUM(II) SULFATE NET

    E-Print Network [OSTI]

    Yaghi, Omar M.

    SYNTHESIS AND STRUCTURE OF A METAL-ORGANIC SOLID HAVING THE CADMIUM(II) SULFATE NET 0. MKYAGHI(I) nitrate and hexamethylenetetramine (HMTA) gives crystals of Ag2(HMTA)(N0 3)2, which was formulated that is topologically related to CdSO 4. 9 EXPERIMENTAL A 70 mL aqueous solution of silver nitrate (0.280 g, 1.65 mmol

  20. Bayesian Multivariate Autoregressive Models with Structured Priors

    E-Print Network [OSTI]

    Roberts, Stephen

    Bayesian Multivariate Autoregressive Models with Structured Priors W:D:Penny 1 and S:J:Roberts 2 (1) learning algorithm for param- eter estimation and model order selection in Multivariate Autoregressive (MAR and electro-encephalogram (EEG) data. 2 #12; 1 Introduction The Multivariate Autoregressive (MAR) process

  1. Hybrid coupled models of the tropical Paci c | II ENSO prediction

    E-Print Network [OSTI]

    Hsieh, William

    Hybrid coupled models of the tropical Paci#12;c | II ENSO prediction by Youmin Tang 1 , William W: ytang@cims.nyu.edu #12; Abstract Two hybrid coupled models (HCMs), a dynamical ocean model coupled Introduction Models for ENSO prediction can be categorized into purely statistical models, hybrid coupled

  2. Introduction and Motivation Structural Model for Laminated Glass Beams Conclusions and Outlook of Laminated Glass Structures

    E-Print Network [OSTI]

    Introduction and Motivation Structural Model for Laminated Glass Beams Conclusions and Outlook 1 #12;Introduction and Motivation Structural Model for Laminated Glass Beams Conclusions and Outlook Outline 1 Introduction and Motivation 2 Structural Model for Laminated Glass Beams 3 Conclusions

  3. Structure Profile by a Model of Precipitation

    E-Print Network [OSTI]

    Wang, Zhenggang

    2009-01-01

    The organizational structure of a network is investigated with a simulated precipitation model which does not make use of prior knowledge about the community structure of the network. The result is presented as a structure profile through which various definitions of communities can be applied for specific applications. The simulated precipitation model performs the grouping of nodes so that nodes belonging to the same 'community' automatically aggregate, thereby revealing regions of the adjacency matrix with denser interconnections. The process is analogous to massive particles precipitating towards the lower potential layer. Without loss of the infrastructure information, a community structure profile of a network can be obtained as the ground state of the Hamiltonian. The method is also applicable to directed and weighted networks.

  4. 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 products on each type of graphite site. The model will include multiple simultaneous adsorbing species, which will allow for competitive adsorption effects between different fission product species and O and OH (for modeling accident conditions).

  5. Aerodynamic Models for Hurricanes II. Model of the upper hurricane layer

    E-Print Network [OSTI]

    Leonov, Arkady I

    2008-01-01

    This second paper of the series (see the first one in [1]) models the dynamics and structure of upper hurricane layer in adiabatic approximation. Formulation of simplified aerodynamic model allows analytically express the radial istributions of pressure and wind speed components. The vertical evolution of these distributions and hurricane structure in the layer are described by a coupled set of equations for the vertical mass flux and vertical momentum balance, averaged over the eye wall cross section. Several realistic predictions of the model are demonstrated, including the change of directions for the component of radial wind speed and angular velocity of hurricane with altitude.

  6. 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.

  7. Feature extraction for structural dynamics model validation

    SciTech Connect (OSTI)

    Hemez, Francois [Los Alamos National Laboratory; Farrar, Charles [Los Alamos National Laboratory; Park, Gyuhae [Los Alamos National Laboratory; Nishio, Mayuko [UNIV OF TOKYO; Worden, Keith [UNIV OF SHEFFIELD; Takeda, Nobuo [UNIV OF TOKYO

    2010-11-08

    This study focuses on defining and comparing response features that can be used for structural dynamics model validation studies. Features extracted from dynamic responses obtained analytically or experimentally, such as basic signal statistics, frequency spectra, and estimated time-series models, can be used to compare characteristics of structural system dynamics. By comparing those response features extracted from experimental data and numerical outputs, validation and uncertainty quantification of numerical model containing uncertain parameters can be realized. In this study, the applicability of some response features to model validation is first discussed using measured data from a simple test-bed structure and the associated numerical simulations of these experiments. issues that must be considered were sensitivity, dimensionality, type of response, and presence or absence of measurement noise in the response. Furthermore, we illustrate a comparison method of multivariate feature vectors for statistical model validation. Results show that the outlier detection technique using the Mahalanobis distance metric can be used as an effective and quantifiable technique for selecting appropriate model parameters. However, in this process, one must not only consider the sensitivity of the features being used, but also correlation of the parameters being compared.

  8. 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.

  9. Introduction Basic Structure Symmetries Labelling and Potential Energy Future Work Geometry from Chemistry II

    E-Print Network [OSTI]

    Broughton, S. Allen

    Introduction Basic Structure Symmetries Labelling and Potential Energy Future Work Geometry from and Potential Energy local potential energy terms 5 Future Work #12;Introduction Basic Structure Symmetries Labelling and Potential Energy Future Work nanotubes nanotube - cartoon picture - 1 Here is a cartoon model

  10. Optimization Modelling Example Design Implementation Conclusions A Structure-Conveying Modelling Language for

    E-Print Network [OSTI]

    Grothey, Andreas

    Optimization Modelling Example Design Implementation Conclusions A Structure-Conveying Modelling Languages for Mathematical Programming 3 An example problem from network design 4 Design of Structured, K. Woodsend Structure-Conveying Modelling Language #12;Optimization Modelling Example Design

  11. 1D Zigzag Coordination Polymers of Copper(II) and Nickel(II) with Mixed Ligands Syntheses and Structures

    E-Print Network [OSTI]

    Paik Suh, Myunghyun

    FULL PAPER 1D Zigzag Coordination Polymers of Copper(II) and Nickel(II) with Mixed Ligands Paik Suh*[a] Keywords: Magnetic properties / N ligands / Polymers / Copper / Nickel / Self assembly The one-dimensional coordination polymers [Cu(NO3)2(2,2 - bipy)(4,4 -bipy)]n2nCH3OH (1) and [Ni(tren)(4

  12. 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.

  13. Transport Phenomena in Polymer Electrolyte Membranes II. Binary Friction Membrane Model

    E-Print Network [OSTI]

    Struchtrup, Henning

    Transport Phenomena in Polymer Electrolyte Membranes II. Binary Friction Membrane Model J. Fimrite by the need for improved and more gen- eral models to represent transport phenomena within polymer elec dynamic models required for fundamental simulation of in situ processes that are difficult to ob- serve

  14. Structural elucidation of the hormonal inhibition mechanism of the bile acid cholate on human carbonic anhydrase II

    SciTech Connect (OSTI)

    Boone, Christopher D. [University of Florida, PO Box 100267, Gainesville, FL 32610 (United States); Tu, Chingkuang [University of Florida, PO Box 100245, Gainesville, FL 32610 (United States); McKenna, Robert, E-mail: rmckenna@ufl.edu [University of Florida, PO Box 100267, Gainesville, FL 32610 (United States)

    2014-06-01

    The structure of human carbonic anhydrase II in complex with cholate has been determined to 1.54 resolution. Elucidation of the novel inhibition mechanism of cholate will aid in the development of a nonsulfur-containing, isoform-specific therapeutic agent. The carbonic anhydrases (CAs) are a family of mostly zinc metalloenzymes that catalyze the reversible hydration/dehydration of CO{sub 2} into bicarbonate and a proton. Human isoform CA II (HCA II) is abundant in the surface epithelial cells of the gastric mucosa, where it serves an important role in cytoprotection through bicarbonate secretion. Physiological inhibition of HCA II via the bile acids contributes to mucosal injury in ulcerogenic conditions. This study details the weak biophysical interactions associated with the binding of a primary bile acid, cholate, to HCA II. The X-ray crystallographic structure determined to 1.54 resolution revealed that cholate does not make any direct hydrogen-bond interactions with HCA II, but instead reconfigures the well ordered water network within the active site to promote indirect binding to the enzyme. Structural knowledge of the binding interactions of this nonsulfur-containing inhibitor with HCA II could provide the template design for high-affinity, isoform-specific therapeutic agents for a variety of diseases/pathological states, including cancer, glaucoma, epilepsy and osteoporosis.

  15. Three-Dimensional Flow and Thermal Structures in Glass Melting Furnaces. Part II: Effect of Batch and Bubbles.

    E-Print Network [OSTI]

    Pilon, Laurent

    Three-Dimensional Flow and Thermal Structures in Glass Melting Furnaces. Part II: Effect of Batch and thermal structure in glass melting furnaces with a throat. The effects of the following parameters This is a second part of a study concerned with the three-dimensional natural circulation in glass melting furnaces

  16. Models of stationary siphon flows in stratified, thermally conducting coronal loops: II Shocked Solutions

    E-Print Network [OSTI]

    Models of stationary siphon flows in stratified, thermally conducting coronal loops: II ­ Shocked to explore the conditions for the presence of stationary shocks in critical and supersonic siphon flows of stationary siphon flows in a semicircular solar coronal loop of constant cross section. The model was based

  17. Structure-property-relationship of p-toluidinium tetrachloromercurate(II)

    SciTech Connect (OSTI)

    Dinesh, E-mail: phy.dinesh.ap@gmail.com [Department of Physics, Govt. G.M. Science College, Jammu -180006 (India); Kumar, Mukesh [School of Physical Sciences, Banasthali University, Banasthali, Rajasthan -304022 (India); Dalela, S. [Department of Pure and Applied Physics, University of Kota, Kota, Rajasthan -324005 (India)

    2014-04-24

    The single crystals of p-toluidinium tetrachloromercurate(II) hybrid materials have been grown with perfect crystal of size 0.35 0.30 0.27 mm. The hybrid material is exposed to X-rays for 3D intensity data which is used to refine the crystal structure upto reliability-factor of 0.034. The phenyl ring has planar conformation with skeletal torsion angle of 0.003(6) and the aromatic ring (C1-C6) forms an angle of 78.7(1) to the plane of inorganic layer. The N-H...Cl hydrogen bonded tetramer pattern is observed in p-toluidinium tetrachloromercurate(II) and the two tetramer layers are separated by a distance of 3.925(6) and the minimum distance between two mercury atoms is 4.112(1) which is quite larger for any metallophilic interaction. The inorganic layers form zig-zag ribbons which are separated by a distance of 12.987(5).

  18. Infrastructure for 3D model reconstruction of marine structures

    E-Print Network [OSTI]

    Kurniawati, Hanna

    2011-01-01

    3D model reconstruction of marine structures, such as dams, oil-rigs, and sea caves, is both important and challenging. An important application includes structural inspection. Manual inspection of marine structures is ...

  19. 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.

  20. Measurement and modeling of advanced coal conversion processes, Volume II

    SciTech Connect (OSTI)

    Solomon, P.R.; Serio, M.A.; Hamblen, D.G. [and others

    1993-06-01

    A two dimensional, steady-state model for describing a variety of reactive and nonreactive flows, including pulverized coal combustion and gasification, is presented. The model, referred to as 93-PCGC-2 is applicable to cylindrical, axi-symmetric systems. Turbulence is accounted for in both the fluid mechanics equations and the combustion scheme. Radiation from gases, walls, and particles is taken into account using a discrete ordinates method. The particle phase is modeled in a lagrangian framework, such that mean paths of particle groups are followed. A new coal-general devolatilization submodel (FG-DVC) with coal swelling and char reactivity submodels has been added.

  1. Comprehensive computer model for magnetron sputtering. II. Charged particle transport

    SciTech Connect (OSTI)

    Jimenez, Francisco J., E-mail: fjimenez@ualberta.ca; Dew, Steven K. [Department of Electrical and Computer Engineering, University of Alberta, Edmonton T6G 2V4 (Canada); Field, David J. [Smith and Nephew (Alberta) Inc., Fort Saskatchewan T8L 4K4 (Canada)

    2014-11-01

    Discharges for magnetron sputter thin film deposition systems involve complex plasmas that are sensitively dependent on magnetic field configuration and strength, working gas species and pressure, chamber geometry, and discharge power. The authors present a numerical formulation for the general solution of these plasmas as a component of a comprehensive simulation capability for planar magnetron sputtering. This is an extensible, fully three-dimensional model supporting realistic magnetic fields and is self-consistently solvable on a desktop computer. The plasma model features a hybrid approach involving a Monte Carlo treatment of energetic electrons and ions, along with a coupled fluid model for thermalized particles. Validation against a well-known one-dimensional system is presented. Various strategies for improving numerical stability are investigated as is the sensitivity of the solution to various model and process parameters. In particular, the effect of magnetic field, argon gas pressure, and discharge power are studied.

  2. Phenomenology of heterotic and type II orientifold string models

    E-Print Network [OSTI]

    Mayes, Van Eric

    2009-05-15

    Cryptons are metastable bound states of fractionally-charged particles that arise generically in the hidden sectors of models derived from heterotic string. We study their properties and decay modes in a speci?c ?ipped ...

  3. THE FORMATION OF IRIS DIAGNOSTICS. I. A QUINTESSENTIAL MODEL ATOM OF Mg II AND GENERAL FORMATION PROPERTIES OF THE Mg II h and k LINES

    SciTech Connect (OSTI)

    Leenaarts, J.; Pereira, T. M. D.; Carlsson, M.; De Pontieu, B. [Institute of Theoretical Astrophysics, University of Oslo, P.O. Box 1029, Blindern, N-0315 Oslo (Norway); Uitenbroek, H., E-mail: jorritl@astro.uio.no, E-mail: tiago.pereira@astro.uio.no, E-mail: mats.carlsson@astro.uio.no, E-mail: bdp@lmsal.com, E-mail: huitenbroek@nso.edu [NSO/Sacramento Peak, P.O. Box 62, Sunspot, NM 88349-0062 (United States)

    2013-08-01

    NASA's Interface Region Imaging Spectrograph (IRIS) space mission will study how the solar atmosphere is energized. IRIS contains an imaging spectrograph that covers the Mg II h and k lines as well as a slit-jaw imager centered at Mg II k. Understanding the observations will require forward modeling of Mg II h and k line formation from three-dimensional (3D) radiation-MHD models. This paper is the first in a series where we undertake this forward modeling. We discuss the atomic physics pertinent to h and k line formation, present a quintessential model atom that can be used in radiative transfer computations, and discuss the effect of partial redistribution (PRD) and 3D radiative transfer on the emergent line profiles. We conclude that Mg II h and k can be modeled accurately with a four-level plus continuum Mg II model atom. Ideally radiative transfer computations should be done in 3D including PRD effects. In practice this is currently not possible. A reasonable compromise is to use one-dimensional PRD computations to model the line profile up to and including the central emission peaks, and use 3D transfer assuming complete redistribution to model the central depression.

  4. Modeling rf breakdown arcs II: plasma / materials interactions

    E-Print Network [OSTI]

    Insepov, Zeke; Proslier, Thomas; Mahalingam, Sudhakar; Veitzer, S

    2010-01-01

    Continuing the description of rf vacuum arcs from an earlier paper, we describe some aspects of the interaction of vacuum arcs that involve the surface. This paper describes aspects of plasma materials interactions that affect the arc and models measurement of the surface field using the Tonks-Frenkel and the spinodal electrohydrodynamic instabilities, a realistic model for the generation and evaluation of high field enhancements, unipolar arcs, creep and other effects.

  5. On the modular structure of the genus-one Type II superstring low energy expansion

    E-Print Network [OSTI]

    Eric D'Hoker; Michael B. Green; Pierre Vanhove

    2015-06-03

    The analytic contribution to the low energy expansion of Type II string amplitudes at genus-one is a power series in space-time derivatives with coefficients that are determined by integrals of modular functions over the complex structure modulus of the world-sheet torus. These modular functions are associated with world-sheet vacuum Feynman diagrams and given by multiple sums over the discrete momenta on the torus. In this paper we exhibit exact differential and algebraic relations for a certain infinite class of such modular functions by showing that they satisfy Laplace eigenvalue equations with inhomogeneous terms that are polynomial in non-holomorphic Eisenstein series. Furthermore, we argue that the set of modular functions that contribute to the coefficients of interactions up to order D**10 R*4 are linear sums of functions in this class and quadratic polynomials in Eisenstein series and odd Riemann zeta values. Integration over the complex structure results in coefficients of the low energy expansion that are rational numbers multiplying monomials in odd Riemann zeta values.

  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 Pas. 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. An efficient model for three-dimensional surface wave simulations. Part II: Generation and absorption

    E-Print Network [OSTI]

    Clamond, Didier

    An efficient model for three-dimensional surface wave simulations. Part II: Generation wave generation procedures and efficient numerical beaches are crucial components of a fully non for efficient fully non-linear wave generation in three dimensions. Analytical integration of the (linear

  9. Matrix rheology effects on reaction rim growth II: coupled diffusion and creep model

    E-Print Network [OSTI]

    Podladchikov, Yuri

    Matrix rheology effects on reaction rim growth II: coupled diffusion and creep model D. W. SCHMID,1 of the matrix that surrounds the reaction sites where the volume change takes place. Consequently, mineral reactions and the mechanical response of the rock matrix are coupled. A companion paper in this issue

  10. ECE 587 Hardware/Software Co-Design Lecture 10 Software Processor Modeling II

    E-Print Network [OSTI]

    Wang, Jia

    ECE 587 Hardware/Software Co-Design Lecture 10 Software Processor Modeling II Professor Jia Wang Hardware/Software Co-Design Spring 2015 1/20 #12;Reading Assignment This lecture: 3.4 Next lecture: 3.5 ECE 587 Hardware/Software Co-Design Spring 2015 2/20 #12;Outline Overview Hardware Abstraction Layer

  11. Fit Index Sensitivity in Multilevel Structural Equation Modeling

    E-Print Network [OSTI]

    Boulton, Aaron Jacob

    2011-07-29

    Multilevel Structural Equation Modeling (MSEM) is used to estimate latent variable models in the presence of multilevel data. A key feature of MSEM is its ability to quantify the extent to which a hypothesized model fits ...

  12. nIFTy galaxy cluster simulations II: radiative models

    E-Print Network [OSTI]

    Sembolini, Federico; Pearce, Frazer R; Power, Chris; Knebe, Alexander; Kay, Scott T; Cui, Weiguang; Yepes, Gustavo; Beck, Alexander M; Borgani, Stefano; Cunnama, Daniel; Dav, Romeel; February, Sean; Huang, Shuiyao; Katz, Neal; McCarthy, Ian G; Murante, Giuseppe; Newton, Richard D A; Perret, Valentin; Saro, Alexandro; Schaye, Joop; Teyssier, Romain

    2015-01-01

    We have simulated the formation of a massive galaxy cluster (M$_{200}^{\\rm crit}$ = 1.1$\\times$10$^{15}h^{-1}M_{\\odot}$) in a $\\Lambda$CDM universe using 10 different codes (RAMSES, 2 incarnations of AREPO and 7 of GADGET), modeling hydrodynamics with full radiative subgrid physics. These codes include Smoothed-Particle Hydrodynamics (SPH), spanning traditional and advanced SPH schemes, adaptive mesh and moving mesh codes. Our goal is to study the consistency between simulated clusters modeled with different radiative physical implementations - such as cooling, star formation and AGN feedback. We compare images of the cluster at $z=0$, global properties such as mass, and radial profiles of various dynamical and thermodynamical quantities. We find that, with respect to non-radiative simulations, dark matter is more centrally concentrated, the extent not simply depending on the presence/absence of AGN feedback. The scatter in global quantities is substantially higher than for non-radiative runs. Intriguingly, a...

  13. Computational insights on crystal structures of the oxygen-evolving complex of photosystem II with either Ca? or Ca? substituted by Sr?

    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 Ca? or Sr? 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 (S?) and in a series of reduced states (S?, S??, and S-?). Through comparison with experimental data, we determine that X-ray crystal structures with either Ca? or Sr? are most consistent with the S-? state, Mn?[III,III,III,II] with O4 and O5 protonated. As expected, the QM/MM models show that Ca?/Sr? substitutionmoreresults 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 Sr? as the heterocation, suggesting that this water may play a critical role during water oxidation.less

  14. Computational insights on crystal structures of the oxygen-evolving complex of photosystem II with either Ca? or Ca? substituted by Sr?

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

    Vogt, Leslie [Yale Univ., New Haven, CT (United States); Ertem, Mehmed Z. [Yale Univ., New Haven, CT (United States); Brookhaven National Lab. (BNL), Upton, NY (United States); Pal, Rhitankar [Yale Univ., New Haven, CT (United States); Brudvig, Gary W. [Yale Univ., New Haven, CT (United States); Batista, Victor S. [Yale Univ., New Haven, CT (United States)

    2015-01-27

    The oxygen-evolving complex of photosystem II can function with either Ca? or Sr? 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 (S?) and in a series of reduced states (S?, S??, and S-?). Through comparison with experimental data, we determine that X-ray crystal structures with either Ca? or Sr? are most consistent with the S-? state, Mn?[III,III,III,II] with O4 and O5 protonated. As expected, the QM/MM models show that Ca?/Sr? 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 Sr? as the heterocation, suggesting that this water may play a critical role during water oxidation.

  15. 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.

  16. Magnetic fields and large-scale structure in a hot universe. II. Magnetic flux tubes and filamentary structure

    E-Print Network [OSTI]

    E. Florido; E. Battaner

    1997-10-17

    In paper I, we obtained an equation for the evolution of density inhomogeneities in a radiation dominated universe when they are affected by magnetic fields. In this second paper we apply this equation to the case in which the subjacent magnetic configuration is a flux tube. For scales of the order of 1 Mpc or less the differential equation is elliptical. To solve it, we have used the numerical method based on "Simultaneous Over Relaxation", SOR, with Chebyshev acceleration and we have treated the problem as a boundary value problem, which restricts the prediction ability of the integration. For large-scale flux tubes, much larger than 1 Mpc, the equation can be analytically integrated and no assumption about the final shape or magnitude of the inhomogeneity is required. In both cases we obtain an evolution which does not differ very much from linear in time. The inhomogeneity in the density becomes filamentary. Large scale structures ($\\ge$ 10 Mpc) are probably unaffected by damping, non-linear and amplification mechanisms after Equality, so that this model provides a tool to interpret the present observed large scale structure. Filaments are very frequently found in the large-scale structure in the Universe. It is suggested here that they could arise from primordial magnetic flux tubes, thus providing an alternative hypothesis for its interpretation; in particular we consider the case of the Coma-A1367 supercluster, where the magnetic field is known to be high.

  17. Evolution of Middle Eastern Social Structures: a new model

    E-Print Network [OSTI]

    White, Douglas R.

    Evolution of Middle Eastern Social Structures: a new model Abstract The desert is small relative: evolution, endogamy, population, raiding, Bedouin,] #12;2 Evolution of Middle Eastern Social Structures

  18. NOTES TOWARD A MODEL FOR THE STRUCTURE OF KNOWLEDGE SYSTEMS

    E-Print Network [OSTI]

    Futrell, Richard H.

    1972-10-01

    This paper reviews two formulations of some structural aspects of knowledge systems. These two structural specifications of knowledge systems, by Judith Willer and by Norwood Russell Hanson, are then combined to suggest a model for relating several...

  19. 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.

  20. Role of structural Fe in nontronite NAu-1 and dissolved Fe(II) in redox transformations of arsenic and antimony

    SciTech Connect (OSTI)

    Ilgen, Anastasia G.; Foster, Andrea L.; Trainor, Thomas P. (Alaska Fairbanks); (USGS)

    2012-11-01

    Oxidation state is a major factor affecting the mobility of arsenic (As) and antimony (Sb) in soil and aquatic systems. Metal (hydr)oxides and clay minerals are effective sorbents, and may also promote redox reactions on their surfaces via direct or indirect facilitation of electron transfer. Iron substituted for Al in the octahedral sites of aluminosilicate clay minerals has the potential to be in variable oxidation states and is a key constituent of electron transfer reactions in clay minerals. This experimental work was conducted to determine whether structural Fe in clays can affect the oxidation state of As and Sb adsorbed at the clay surface. Another goal of our study was to compare the reactivity of clay structural Fe(II) with systems containing Fe(II) present in dissolved/adsorbed forms. The experimental systems included batch reactors with various concentrations of As(III), Sb(III), As(V), or Sb(V) equilibrated with oxidized (NAu-1) or partially reduced (NAu-1-Red) nontronite, hydrous aluminum oxide (HAO) and kaolinite (KGa-1b) suspensions under oxic and anoxic conditions. The reaction times ranged from 0.5 to 720 h, and pH was constrained at 5.5 (for As) and at 5.5 or 8.0 (for Sb). The oxidation state of As and Sb in the liquid phase was determined by liquid chromatography in line with an inductively coupled plasma mass spectrometer, and in the solid phase by X-ray absorption spectroscopy. Our findings show that structural Fe(II) in NAu-1-Red was not able to reduce As(V)/Sb(V) under the conditions examined, but reduction was seen when aqueous Fe(II) was present in the systems with kaolinite (KGa-1b) and nontronite (NAu-1). The ability of the structural Fe in nontronite clay NAu-1 to promote oxidation of As(III)/Sb(III) was greatly affected by its oxidation state: if all structural Fe was in the oxidized Fe(III) form, no oxidation was observed; however, when the clay was partially reduced ({approx}20% of structural Fe was reduced to Fe(II)), NAu-1-Red promoted the most extensive oxidation under both oxic and anoxic conditions. Electron balance considerations suggest that structural Fe(III) in the NAu-1-Red was the sole oxidant in the anoxic setup, while dissolved O{sub 2} also contributes in oxic conditions. Long-term batch experiments revealed the complex dynamics of As aqueous speciation in anoxic and oxic systems when reduced arsenic was initially added: rapid disappearance of As(III) was observed due to oxidation to As(V) followed by a slow increase of aqueous As(III). This behavior is explained by two reactions: fast initial oxidation of As(III) by structural Fe(III) (anoxic) or Fe(III) and dissolved O2 (oxic) followed by the slow reduction of As(V) by dissolved Fe(II). The resulting re-mobilization of As due to As(V) reduction by aqueous Fe(II) occurs on time scales on the order of days. These reactions are likely significant in a natural soil or aquifer environment with seasonal cycling or slightly reducing conditions with an abundance of clay minerals and dissolved Fe(II).

  1. An Active and Structural Strain Model for Magnetostrictive Transducers \\Lambda

    E-Print Network [OSTI]

    Flatau, Alison B.

    by a magnetic bias generated by either the surrounding permanent magnet or an applied DC current to the solenoid consider the modeling of strains generated by magnetostrictive materials in response to applied magnetic magnetic fields and (ii) the application of magnetic fields generates large strains in the material

  2. An Active and Structural Strain Model for Magnetostrictive Transducers

    E-Print Network [OSTI]

    by a magnetic bias generated by either the surrounding permanent magnet or an applied DC current to the solenoid the modeling of strains generated by magnetostrictive materials in response to applied magnetic fields magnetic fields and (ii) the application of magnetic fields generates large strains in the material

  3. An Active and Structural Strain Model for Magnetostrictive Transducers

    E-Print Network [OSTI]

    Flatau, Alison B.

    the modeling of strains generated by magnetostrictive materials in response to applied magnetic elds magnetic elds and ii the application of magnetic elds generates large strains in the material. By utilizing magnetostrictive rod, a wound wire solenoid, an enclosing permanent magnet and a prestress mechanism. The rod

  4. 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 13 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 13 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 13 have been investigated.

  5. A trichloro-bridged diruthenium(II,III) complex: Preparation, properties and X-ray structure of tri(-{mu}-chloro)dichlorocarbonyltris (triphenylphosphine)diruthenium(II,III)

    SciTech Connect (OSTI)

    Batista, A.A.; Porcu, O.M. [Universidade Federal de Sao Carlos (Brazil); Nascimento, O.R.; Barbosa, V.M.; Oliva, G. [Universidade de Sao Paulo, Sao Carlos (Brazil)

    1993-12-31

    The triply chloro-bridged binuclear complex [Ru{sub 2}Cl{sub 5}(CO)(PPh{sub 3}){sub 3}]{center_dot}CH{sub 2}Cl{sub 2}, (PPh{sub 3} = triphenylphosphine), M{sub r} = 1279.23, prepared from the precursor compound [RuCl{sub 3}(PPh{sub 3}){sub 2}DMA]{center_dot}DMA (DMA = N, N{prime}-dimethylacetamide) and crystallizes in the monoclinic space group P2{sub 1/3}. The structure was solved from 6994 independent reflections for which I > 3{sigma}(I) by Patterson and difference Fourier techniques and refined to a final R = 0.042. The complex is formed by two Ru atoms bridged through three chloride anions. One Ru atom is further coordinated to two non-bridging Cl atoms and a triphenylphosphine ligand, whereas the other is bonded to two PPh{sub 3} ligands and a carbon monoxide molecule. The presence of Ru{sup III} was confirmed by EPR data. The absence of an intervalence charge-transfer transition (IT) in the near-infrared spectrum suggests that the binuclear complex is of a localized valence type. The IR spectrum shows a v{sub CO} band at 1964 cm{sup {minus}1} and v{sub Ru-Cl} bands at 328, 280 cm{sup {minus}1}, corresponding to chlorides at terminal positions and 250, 225 cm{sup {minus}1} for the bridged ones. Two redox processes, Ru{sup II}/Ru{sup II} (E{sub 1/2} = {minus}0.29 V) {l_arrow} Ru{sup II}/Ru{sup III} {yields} (E{sub 1/2} = 1.19 V) Ru{sup III}/Ru{sup III}, were observed by cyclic voltammetry. 32 refs., 4 figs., 3 tabs.

  6. Robust nite-di erence modelling of complex structures1

    E-Print Network [OSTI]

    Cerveny, Vlastislav

    with the 1Proc. of HIGH PERFORMANCE COMPUTING IN SEISMIC MODELLING, An International Sympo- sium, Zaragoza-difference modelling of complex structures Paper No. 15 in Proc. of Int. Symposium on High Performance Computing

  7. Exploiting Compositionality to Explore a Large Space of Model Structures

    E-Print Network [OSTI]

    Grosse, Roger Baker

    The recent proliferation of richly structured probabilistic models raises the question of how to automatically determine an appropriate model for a dataset. We investigate this question for a space of matrix decomposition ...

  8. Neutrinoless Double Beta Decay in Type I+II Seesaw Models

    E-Print Network [OSTI]

    Debasish Borah; Arnab Dasgupta

    2015-09-06

    We study neutrinoless double beta decay in left-right symmetric extension of the standard model with type I and type II seesaw origin of neutrino masses. Due to the enhanced gauge symmetry as well as extended scalar sector, there are several new physics sources of neutrinoless double beta decay in this model. Ignoring the left-right gauge boson mixing and heavy-light neutrino mixing, we first compute the contributions to neutrinoless double beta decay for type I and type II dominant seesaw separately and compare with the standard light neutrino contributions. We then repeat the exercise by considering the presence of both type I and type II seesaw, having non-negligible contributions to light neutrino masses and show the difference in results from individual seesaw cases. Assuming the new gauge bosons and scalars to be around a TeV, we constrain different parameters of the model including both heavy and light neutrino masses from the requirement of keeping the neutrinoless double beta decay amplitude below the upper limit set by the GERDA experiment.

  9. Neutrinoless Double Beta Decay in Type I+II Seesaw Models

    E-Print Network [OSTI]

    Borah, Debasish

    2015-01-01

    We study neutrinoless double beta decay in left-right symmetric extension of the standard model with type I and type II seesaw origin of neutrino masses. Due to the enhanced gauge symmetry as well as extended scalar sector, there are several new physics sources of neutrinoless double beta decay in this model. Ignoring the left-right gauge boson mixing and heavy-light neutrino mixing, we first compute the contributions to neutrinoless double beta decay for type I and type II dominant seesaw separately and compare with the standard light neutrino contributions. We then repeat the exercise by considering the presence of both type I and type II seesaw, having non-negligible contributions to light neutrino masses and show the difference in results from individual seesaw cases. Assuming the new gauge bosons and scalars to be around a TeV, we constrain different parameters of the model including both heavy and light neutrino masses from the requirement of keeping the neutrinoless double beta decay amplitude below th...

  10. Structural And Physical Characterization of Tetranuclear [Mn**II(3)Mn**IV] And [Mn**II(2)Mn**III(2)] Valence-Isomer Manganese Complexes

    SciTech Connect (OSTI)

    Zaleski, C.M.; Weng, T.-C.; Dendrinou-Samara, C.; Alexiou, M.; Kanakaraki, P.; Hsieh, W.-Y.; Kampf, J.; Penner-Hahn, J.E.; Pecoraro, V.L.; Kessissoglou, D.P.

    2009-05-28

    Two tetranuclear Mn complexes with an average Mn oxidation state of +2.5 have been prepared. These valence isomers have been characterized by a combination of X-ray crystallography, X-ray absorption spectroscopy, and magnetic susceptibility. The Mn{sup II}{sub 3}Mn{sup IV} tetramer has the Mn ions arranged in a distorted tetrahedron, with an S = 6 ground spin state, dominated by ferromagnetic exchange among the manganese ions. The Mn{sup II}{sub 2}Mn{sup III}{sub 2} tetramer also has a distorted tetrahedral arrangement of Mn ions but shows magnetic behavior, suggesting that it is a single-molecule magnet. The X-ray absorption near-edge structure (XANES) spectra for the two complexes are similar, suggesting that, while Mn XANES has sufficient sensitivity to distinguish between trinuclear valence isomers (Alexiou et al. Inorg. Chem. 2003, 42, 2185), similar distinctions are difficult for tetranuclear complexes such as that found in the photosynthetic oxygen-evolving complex.

  11. Template Synthesis, Properties, and Crystal Structure of a Trigonal Bipyramidal Cobalt(II)

    E-Print Network [OSTI]

    Paik Suh, Myunghyun

    (II) Octaazamacrobicyclic Complex Myunghyun Paik Suh,* Jaeho Lee, Mi Young Han, and Tea Sung Yoon Department of Chemistry under a nitrogen atmosphere. While the cyclization reaction proceeded, the brownish green color

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

    Office of Scientific and Technical Information (OSTI)

    software: The dual role of deposited experimental data Accurate crystal structures of macromolecules are of high importance in the biological and biomedical fields....

  13. 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.

  14. The structure of disks around intermediate-mass young stars from mid-infrared interferometry. Evidence for a population of group II disks with gaps

    E-Print Network [OSTI]

    Menu, J; Henning, Th; Leinert, Ch; Waelkens, C; Waters, L B F M

    2015-01-01

    The disks around Herbig Ae/Be stars are commonly divided into group I and group II based on their far-infrared spectral energy distribution, and the common interpretation for that is flared and flat disks. Recent observations suggest that many flaring disks have gaps, whereas flat disks are thought to be gapless. The different groups of objects can be expected to have different structural signatures in high-angular-resolution data. Over the past 10 years, the MIDI instrument on the Very Large Telescope Interferometer has collected observations of several tens of protoplanetary disks. We model the large set of observations with simple geometric models. A population of radiative-transfer models is synthesized for interpreting the mid-infrared signatures. Objects with similar luminosities show very different disk sizes in the mid-infrared. Restricting to the young objects of intermediate mass, we confirm that most group I disks are in agreement with being transitional. We find that several group II objects have ...

  15. Modeling and Optimal Design of Di ractive Optical Structures

    E-Print Network [OSTI]

    Dobson, David C.

    Modeling and Optimal Design of Di ractive Optical Structures Gang Bao Department of Mathematics be designed to perform functions unattainable with traditionaloptical elements. For example, structures and for the determination of optimal" device designs. In contrast to the case of traditional optical structures, geometrical

  16. 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."

  17. Modeling covariance structure in unbalanced longitudinal data

    E-Print Network [OSTI]

    Chen, Min

    2009-05-15

    -effects models: average maximum likelihood estimators and Monte Carlo standard deviations from the true model and five scenarios considered in the simulation study. . 55 ix LIST OF FIGURES FIGURE Page 1 Fitted log-innovation variances and generalized... autoregressive pa- rameters for the fixed-effects model with 10% of the cattle data missing. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 28 2 Fitted log-innovation variances and generalized autoregressive pa- rameters for the fixed...

  18. Structural Equation Modeling For Travel Behavior Research

    E-Print Network [OSTI]

    Golob, Thomas F.

    2001-01-01

    T.F. R. Kitamura and C. Lula, 1994. Modeling the Effects ofand Golob, Kitamura and Lula (1994) were the first to apply

  19. Structural Equation Modeling for Travel Behavior Research

    E-Print Network [OSTI]

    Golob, Thomas F.

    2001-01-01

    T.F. R. Kitamura and C. Lula, 1994. Modeling the Effects ofand Golob, Kitamura and Lula (1994) were the first to apply

  20. Structural Equation Modeling For Travel Behavior Research

    E-Print Network [OSTI]

    Golob, Thomas F.

    2011-01-01

    T.F. R. Kitamura and C. Lula, 1994. Modeling the Effects ofand Golob, Kitamura and Lula (1994) were the first to apply

  1. A Model for Interlevel Coupling Noise in Multilevel Interconnect ' Structures

    E-Print Network [OSTI]

    Swaminathan, Madhavan

    A Model for Interlevel Coupling Noise in Multilevel Interconnect ' Structures Martin Saint- case noise is simulated using an RC transmission line model that includes the timing of the attackers noise model is sometimes very desirable, in particular for the design of clock distribution networks

  2. Type II supernova energetics and comparison of light curves to shock-cooling models

    E-Print Network [OSTI]

    Rubin, Adam; De Cia, Annalisa; Horesh, Assaf; Khazov, Danny; Ofek, Eran O; Kulkarni, S R; Arcavi, Iair; Manulis, Ilan; Yaron, Ofer; Vreeswijk, Paul; Kasliwal, Mansi M; Ben-Ami, Sagi; Perley, Daniel A; Cao, Yi; Cenko, S Bradley; Rebbapragada, Umaa D; Wo?niak, P R; Filippenko, Alexei V; Clubb, K I; Nugent, Peter E; Pan, Y -C; Badenes, C; Howell, D Andrew; Valenti, Stefano; Sand, David; Sollerman, J; Johansson, Joel; Leonard, Douglas C; Horst, J Chuck; Armen, Stephen F; Fedrow, Joseph M; Quimby, Robert M; Mazzali, Paulo; Pian, Elena; Sternberg, Assaf; Matheson, Thomas; Sullivan, M; Maguire, K; Lazarevic, Sanja

    2015-01-01

    During the first few days after explosion, Type II supernovae (SNe) are dominated by relatively simple physics. Theoretical predictions regarding early-time SN light curves in the ultraviolet (UV) and optical bands are thus quite robust. We present, for the first time, a sample of $57$ $R$-band Type II SN light curves that are well monitored during their rise, having $>5$ detections during the first 10 days after discovery, and a well-constrained time of explosion to within $1-3$ days. We show that the energy per unit mass ($E/M$) can be deduced to roughly a factor of five by comparing early-time optical data to the model of Rabinak & Waxman (2011), while the progenitor radius cannot be determined based on $R$-band data alone. We find that Type II SN explosion energies span a range of $E/M=(0.2-20)\\times 10^{51} \\; \\rm{erg/(10 M}_\\odot$), and have a mean energy per unit mass of $\\left\\langle E/M \\right\\rangle = 0.85\\times 10^{51} \\; \\rm{erg/(10 M}_\\odot$), corrected for Malmquist bias. Assuming a small sp...

  3. 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 (345)(3{sup 2}456{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 13. Moreover, the thermal stability, electrochemical and luminescent properties of 13 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.

  4. 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).

  5. Diamine incorporated compounds derived from polymeric nickel(II) fumarates and oxalates: Crystal structure, spectral

    E-Print Network [OSTI]

    Li, Jing

    the water molecules also take part in the H-bonding and contribute to the overall 3D structure. In both 1, catalysis, non-linear optics, electrical conductivity and magnetic materials [16]. Structuralinorganic framework materials have emerged as a fascinating area of research due to their interesting structural

  6. Distributed Prognostics Based on Structural Model Decomposition

    E-Print Network [OSTI]

    Daigle, Matthew

    efficiency. Using a centrifugal pump as a case study, we perform a number of simulation-based experiments or probability Q volumetric flow T temperature r friction coefficient w wear parameter M model/submodel v

  7. Evidences for and the models of self-similar skeletal structures in fusion devices, severe weather phenomena and space

    E-Print Network [OSTI]

    Kukushkin, A B

    2005-01-01

    The paper briefly reviews (i) the evidences for self-similar structures of a skeletal form (namely, tubules and cartwheels, and their simplest combinations), called the Universal Skeletal Structures (USS), observed in the range 10-5 cm - 1023 cm. in the high-current electric discharges in various fusion devices, severe weather phenomena, and space, (ii) the models for interpreting the phenomenon of skeletal structures, including the hypothesis for a fractal condensed matter (FCM), assembled from nanotubular dust, and (iii) probable role of FCM, which might be responsible for the USS phenomenon, in tornado, ball lightning, and waterspout.

  8. 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.

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

    Open Energy Info (EERE)

    A Structural Model Guide For Geothermal Exploration In Ancestral Mount Bao, Leyte, Philippines Jump to: navigation, search OpenEI Reference LibraryAdd to library Journal Article: A...

  10. Non-normality of Data in Structural Equation Models

    E-Print Network [OSTI]

    Gao, Shengyi; Mokhtarian, Patricia L; Johnston, Robert A.

    2008-01-01

    J. F. Finch, and P. J. Curran. Structural equations models2, 1993, pp. 313-338. 16. Curran, P. J. , S. G. West, and J.appeared not to be useful. Curran et al. (16) compared the

  11. Reduced Order Structural Modeling of Wind Turbine Blades

    E-Print Network [OSTI]

    Jonnalagadda, Yellavenkatasunil

    2011-10-21

    Conventional three dimensional structural analysis methods prove to be expensive for the preliminary design of wind turbine blades. However, wind turbine blades are large slender members with complex cross sections. They can be accurately modeled...

  12. On the Vacuum Structure of the 3-2 Model

    E-Print Network [OSTI]

    Tomer Shacham

    2012-05-27

    The 3-2 model of dynamical supersymmetry breaking is revisited, with some incidentally new observations on the vacuum structure. Extra matter is then added, and the vacuum structure is further studied. The parametric dependence of the location of the vacuum provides a consistency check of Seiberg duality.

  13. 3-D Structural Modeling of Humic Acids through Experimental

    E-Print Network [OSTI]

    Goddard III, William A.

    for a "typical" soilHA.SchlutenandSchnitzer(11)havecombinedelemental analysis, 13C NMR, pyrolysis mass Structure Elucidation and Atomistic Simulations. 1. Chelsea Soil Humic Acid M A M A D O U S . D I A L L O to the CASE program SIGNATURE to generate all 3-D structural models for Chelsea soil humic acid (HA

  14. MOLECULAR MODELING OF PROTEINS AND MATHEMATICAL PREDICTION OF PROTEIN STRUCTURE

    E-Print Network [OSTI]

    Neumaier, Arnold

    MOLECULAR MODELING OF PROTEINS AND MATHEMATICAL PREDICTION OF PROTEIN STRUCTURE ARNOLD NEUMAIERcalled protein folding problem. The static aspect is concerned with how to predict the folded (native, tertiary) structure of a protein, given its sequence of amino acids. The dynamic aspect asks about the possible

  15. MOLECULAR MODELING OF PROTEINS AND MATHEMATICAL PREDICTION OF PROTEIN STRUCTURE

    E-Print Network [OSTI]

    Neumaier, Arnold

    MOLECULAR MODELING OF PROTEINS AND MATHEMATICAL PREDICTION OF PROTEIN STRUCTURE ARNOLD NEUMAIER-called protein folding problem. The static aspect is concerned with how to predict the folded (native, tertiary) structure of a protein, given its sequence of amino acids. The dynamic aspect asks about the possible

  16. Modeling emergent large-scale structures of barchan dune fields

    E-Print Network [OSTI]

    Claudin, Philippe

    Modeling emergent large-scale structures of barchan dune fields S. Worman , A.B. Murray , R, barchan dunes typically exist as members of larger fields that display strik- ing, enigmatic structures that cannot be readily explained by examining the dynamics at the scale of single dunes, or by appealing

  17. Structure Learning for Generative Models of Protein Fold Families

    E-Print Network [OSTI]

    Structure Learning for Generative Models of Protein Fold Families Sivaraman Balakrishnan composition of the proteins within a fold family are widely used in science and engineering. Existing composition of the proteins within a fold family provide insights into the constraints that govern structure

  18. Lattice Boltzmann Model for Electronic Structure Simulations

    E-Print Network [OSTI]

    Mendoza, M; Succi, S

    2015-01-01

    Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a suitable single-particle kinetic equation. By using a discrete version of this new formalism, the exchange and correlation energies of simple atoms and the geometrical configuration of the methane molecule were calculated accurately. Here, we discuss the main ideas behind the lattice kinetic approach to electronic structure computations, offer some considerations for prospective extensions, and also show additional numerical results, namely the geometrical configuration of the water molecule.

  19. Lattice Boltzmann Model for Electronic Structure Simulations

    E-Print Network [OSTI]

    M. Mendoza; H. J. Herrmann; S. Succi

    2015-07-28

    Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a suitable single-particle kinetic equation. By using a discrete version of this new formalism, the exchange and correlation energies of simple atoms and the geometrical configuration of the methane molecule were calculated accurately. Here, we discuss the main ideas behind the lattice kinetic approach to electronic structure computations, offer some considerations for prospective extensions, and also show additional numerical results, namely the geometrical configuration of the water molecule.

  20. Structure formation in modified gravity models alternative to dark energy

    E-Print Network [OSTI]

    Kazuya Koyama

    2006-01-10

    We study structure formation in phenomenological models in which the Friedmann equation receives a correction of the form $H^{\\alpha}/r_c^{2-\\alpha}$, which realize an accelerated expansion without dark energy. In order to address structure formation in these model, we construct simple covariant gravitational equations which give the modified Friedmann equation with $\\alpha=2/n$ where $n$ is an integer. For $n=2$, the underlying theory is known as a 5D braneworld model (the DGP model). Thus the models interpolate between the DGP model ($n=2, \\alpha=1$) and the LCDM model in general relativity ($n \\to \\infty, \\alpha \\to 0$). Using the covariant equations, cosmological perturbations are analyzed. It is shown that in order to satisfy the Bianchi identity at a perturbative level, we need to introduce a correction term $E_{\\mu \

  1. Structure formation in modified gravity models alternative to dark energy

    E-Print Network [OSTI]

    Koyama, K

    2006-01-01

    We study structure formation in phenomenological models in which the Friedmann equation receives a correction of the form $H^{\\alpha}/r_c^{2-\\alpha}$, which realize an accelerated expansion without dark energy. In order to address structure formation in these model, we construct simple covariant gravitational equations which give the modified Friedmann equation with $\\alpha=2/n$ where $n$ is an integer. For $n=2$, the underlying theory is known as a 5D braneworld model (the DGP model). Thus the models interpolate between the DGP model ($n=2, \\alpha=1$) and the LCDM model in general relativity ($n \\to \\infty, \\alpha \\to 0$). Using the covariant equations, cosmological perturbations are analyzed. It is shown that in order to satisfy the Bianchi identity at a perturbative level, we need to introduce a correction term $E_{\\mu \

  2. Type-II super-Backlund transformation and integrable defects for the N=1 super sinh-Gordon model

    E-Print Network [OSTI]

    A. R. Aguirre; J. F. Gomes; N. I. Spano; A. H. Zimerman

    2015-06-25

    A new super-Backlund transformation for the N=1 supersymmetric sinh-Gordon equation is constructed. Based on this construction we propose a type-II integrable defect for the supersymmetric sinh-Gordon model consistent with this new transformation through the Lagrangian formalism. Explicit expressions for the modified conserved energy, momentum and supercharges are also computed. In addition, we show for the model that the type-II defect can also been regarded as a pair of fused defects of a previously introduced type. The explicit derivation of the associated defect matrices is also presented as a necessary condition for the integrability of the model.

  3. Type-II super-Backlund transformation and integrable defects for the N=1 super sinh-Gordon model

    E-Print Network [OSTI]

    Aguirre, A R; Spano, N I; Zimerman, A H

    2015-01-01

    A new super-Backlund transformation for the N=1 supersymmetric sinh-Gordon equation is constructed. Based on this construction we propose a type-II integrable defect for the supersymmetric sinh-Gordon model consistent with this new transformation through the Lagrangian formalism. Explicit expressions for the modified conserved energy, momentum and supercharges are also computed. In addition, we show for the model that the type-II defect can also been regarded as a pair of fused defects of a previously introduced type. The explicit derivation of the associated defect matrices is also presented as a necessary condition for the integrability of the model.

  4. 10 Banking & Financial Services Policy Report Volume 27 Number 10 October 2008 Operational Risk Under Basel II: A Model

    E-Print Network [OSTI]

    Franklin, James

    Risk Under Basel II: A Model for Extreme Risk Evaluation By James Franklin "Banking compliance in world approach to operational risk is a sound model for the evaluation of extreme risks, an essen- tial of world government, and its methods mark an important advance in the handling of risk. In particular, its

  5. A covariant model for the nucleon spin structure

    E-Print Network [OSTI]

    Ramalho, G

    2015-01-01

    We present the results of the covariant spectator quark model applied to the nucleon structure function $f(x)$ measured in unpolarized deep inelastic scattering, and the structure functions $g_1(x)$ and $g_2(x)$ measured in deep inelastic scattering using polarized beams and targets ($x$ is the Bjorken scaling variable). The nucleon is modeled by a valence quark-diquark structure with $S,P$ and $D$ components. The shape of the wave functions and the relative strength of each component are fixed by making fits to the deep inelastic scattering data for the structure functions $f(x)$ and $g_1(x)$. The model is then used to make predictions on the function $g_2(x)$ for the proton and neutron.

  6. 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.

  7. 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.

  8. Model for dynamic self-assembled magnetic surface structures.

    SciTech Connect (OSTI)

    Belkin, M.; Glatz, A.; Snezhko, A.; Aranson, I. S.; Materials Science Division; Northwestern Univ.

    2010-07-07

    We propose a first-principles model for the dynamic self-assembly of magnetic structures at a water-air interface reported in earlier experiments. The model is based on the Navier-Stokes equation for liquids in shallow water approximation coupled to Newton equations for interacting magnetic particles suspended at a water-air interface. The model reproduces most of the observed phenomenology, including spontaneous formation of magnetic snakelike structures, generation of large-scale vortex flows, complex ferromagnetic-antiferromagnetic ordering of the snake, and self-propulsion of bead-snake hybrids.

  9. 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.

  10. 4.462 / 4.441 Building Technologies II: Building Structural Systems I, Spring 2003

    E-Print Network [OSTI]

    Ochsendorf, John Allen

    This course serves as an introduction to the history, theory, and construction of basic structural systems with an introduction to energy issues in buildings. Emphasis is placed on developing an understanding of basic ...

  11. The rule of Myosin II and Rap2 in synaptic structure and function

    E-Print Network [OSTI]

    Ryu, Jubin Wonsun

    2008-01-01

    Synapses, the connections between neurons, exhibit both structural and functional plasticity, and these changes could underlie learning and memory. Two synaptic phenomena that have been studied extensively are Hebbian ...

  12. 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.

  13. The Canonical Structure of Wess-Zumino-Witten Models

    E-Print Network [OSTI]

    G. Papadopoulos; B. Spence

    1992-04-30

    The phase space of the Wess-Zumino-Witten model on a circle with target space a compact, connected, semisimple Lie group $G$ is defined and the corresponding symplectic form is given. We present a careful derivation of the Poisson brackets of the Wess-Zumino-Witten model. We also study the canonical structure of the supersymmetric and the gauged Wess-Zumino-Witten models.

  14. 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.

  15. A finite element model for transient thermal/structural analysis of large composite space structures

    E-Print Network [OSTI]

    Lutz, James Delmar

    1986-01-01

    Composite Space Structures. (May 1986) James Delmar Lutz, B. S. , Texas A&M University Chairmen of Advisory Committee: Dr. David H. Allen Dr. Walter E. Haisler A finite element model is developed for predicting the transient thermal/structural response... of structures to be analyzed in order to simplify the heat load analysis. The first r estr iction applies to the geometry of struc- tures to be analyzed. An appropriate structure should be of open lattice-type construction and have highly repetitive...

  16. Collapse models with non-white noises II: particle-density coupled noises

    E-Print Network [OSTI]

    Stephen L. Adler; Angelo Bassi

    2008-08-22

    We continue the analysis of models of spontaneous wave function collapse with stochastic dynamics driven by non-white Gaussian noise. We specialize to a model in which a classical "noise" field, with specified autocorrelator, is coupled to a local nonrelativistic particle density. We derive general results in this model for the rates of density matrix diagonalization and of state vector reduction, and show that (in the absence of decoherence) both processes are governed by essentially the same rate parameters. As an alternative route to our reduction results, we also derive the Fokker-Planck equations that correspond to the initial stochastic Schr\\"odinger equation. For specific models of the noise autocorrelator, including ones motivated by the structure of thermal Green's functions, we discuss the qualitative and qantitative dependence on model parameters, with particular emphasis on possible cosmological sources of the noise field.

  17. 3D HYBRID RAY-FD AND DWN-FD SEISMIC MODELING FOR SIMPLE MODELS CONTAINING COMPLEX LOCAL STRUCTURES

    E-Print Network [OSTI]

    Cerveny, Vlastislav

    3D HYBRID RAY-FD AND DWN-FD SEISMIC MODELING FOR SIMPLE MODELS CONTAINING COMPLEX LOCAL STRUCTURES local structure embedded in a large, but considerably simpler, regional structure. The hybrid modelling to compute the seismic wavefield due to the source and simple regional structure. The complex local structure

  18. 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. (ANU)

    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.

  19. 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.

  20. Self-consistent QM/MM methodologies for structural refinement of photosystem II and other macromolecules of biological interest

    SciTech Connect (OSTI)

    Batista, Enrique R [Los Alamos National Laboratory; Sproviero, Eduardo M [YALE UNIV; Newcomer, Michael [YALE UNIV; Gascon, Jose A [YALE UNIV; Batista, Victor S [YALE UNIV

    2008-01-01

    The combination of quantum mechanics and molecular mechanics (QM/MM) is one of the most promising approaches to study the structure, function, and properties of proteins and nucleic acids. However, there some instances in which the limitations of either the MM (lack of a proper electronic description) or QM (limited to a few number of atoms) methods prevent a proper description of the system. To address this issue, we review here our approach to fine-tune the structure of biological systems using post-QM/MM refinements. These protocols are based on spectroscopy data, and/or partitioning of the system to extend the QM description to a larger region of a protein. We illustrate these methodologies through applications to several biomolecules, which were pre-optimized at the QM/MM level and then further refined using postQM/MM refinement methodologies: mod(QM/MM), which refines the atomic charges of the residues included in the MM region accounting for polarization effects; mod(QM/MM)-opt that partition the MM region in smaller parts and optimizes each part in an iterative. self-consistent way, and the Polarized-Extended X-Ray Absorption Fine Structure (P-EXAFS) fitting procedure, which fine-tune the atomic coordinates to reproduce experimental polarized EXAFS spectra. The first two techniques were applied to the guanine quadruplex. while the P-EXAFS refinement was applied to the oxygen evolving complex of photosystem II.

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

    SciTech Connect (OSTI)

    Fontes, M.R.M.; Oliva, G. [Universidade de Sao Paulo, Sao Carlos (Brazil); Cordeiro, L.A.C. [Universidade Federal do Para, Belem (Brazil); Batista, A.A. [Universidade Federal de Sao Carlos (Brazil)

    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.

  2. 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.

  3. 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.

  4. Rapid Evolution of the Photosystem II Electronic Structure during Water Splitting

    E-Print Network [OSTI]

    Davis, Katherine M; Palenik, Mark; Yan, Lifen; Purohit, Vatsal; Robison, Gregory; Kosheleva, Irina; Henning, Robert W; Seidler, Gerald T; Pushkar, Yulia

    2015-01-01

    Photosynthetic water oxidation is a fundamental process that sustains the biosphere. A Mn$_{4}$Ca cluster embedded in the photosystem II protein environment is responsible for the production of atmospheric oxygen. Here, time-resolved x-ray emission spectroscopy (XES) was used to observe the process of oxygen formation in real time. These experiments reveal that the oxygen evolution step, initiated by three sequential laser flashes, is accompanied by rapid (within 50 $\\mu$s) changes to the Mn K$\\beta$ XES spectrum. However, no oxidation of the Mn$_{4}$Ca core above the all Mn$^{\\text{IV}}$ state was detected to precede O-O bond formation. A new mechanism featuring Mn$^{\\text{IV}}$=O formation in the S$_{3}$ state is proposed to explain the spectroscopic results. This chemical formulation is consistent with the unique reactivity of the S$_{3}$ state and explains facilitation of the following S$_{3}$ to S$_{0}$ transition, resolving in part the kinetic limitations associated with O-O bond formation. In the propo...

  5. The Unified Approach for Model Evaluation in Structural Equation Modeling

    E-Print Network [OSTI]

    Pornprasertmanit, Sunthud

    2014-08-31

    hypothesized model M. The discrepancy (FM) between the two means and covariance matrices can be computed using Equation 1.1 (Kenny & McCoach, 2003): FM = tr { ? [?M] ?1 } ? log ? ? ?? [?M] ?1 ? ? ??N +[ ?M]? [?M]?1 [ ?M] , (1.1) where N is sample size. FM...- crepancy function is defined by Equation 1.2 (Browne & Cudeck, 1992; Satorra & Saris, 1985; Saris & Satorra, 1993): ?M = (N?1)FM. (1.2) That is, the discrepancy value can be calculated by dividing the chi-square value by sample size minus 1. Most fit...

  6. Search for Low Mass Exotic mesonic structures. Part II: attempts to understand the experimental results

    E-Print Network [OSTI]

    B. Tatischeff; E. Tomasi-Gustafsson

    2007-10-09

    Our previous paper, part I of the same study, shows the different experimental spectra used to conclude on the genuine existence of narrow, weakly excited mesonic structures, having masses below and a little above the pion (M=139.56 MeV) mass. This work \\cite{previous} was instigated by the observation, in the $\\Sigma^{+}$ disintegration: $\\Sigma^{+}\\to$pP$^{0}$, P$^{0}\\to\\mu^{-}\\mu^{+}$ \\cite{park}, of a narrow range of dimuon masses. The authors conclude on the existence of a neutral intermediate state P$_{0}$, with a mass M=214.3 MeV $\\pm$ 0.5 MeV. We present here some attempts to understand the possible nature of the structures observed in part I.

  7. 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.

  8. Model for Dynamic Self-Assembled Magnetic Surface Structures

    E-Print Network [OSTI]

    M. Belkin; A. Glatz; A. Snezhko; I. S. Aranson

    2010-02-02

    We propose a first-principles model for self-assembled magnetic surface structures on the water-air interface reported in earlier experiments \\cite{snezhko2,snezhko4}. The model is based on the Navier-Stokes equation for liquids in shallow water approximation coupled to Newton equations for interacting magnetic particles suspended on the water-air interface. The model reproduces most of the observed phenomenology, including spontaneous formation of magnetic snake-like structures, generation of large-scale vortex flows, complex ferromagnetic-antiferromagnetic ordering of the snake, and self-propulsion of bead-snake hybrids. The model provides valuable insights into self-organization phenomena in a broad range of non-equilibrium magnetic and electrostatic systems with competing interactions.

  9. Inclusive Search for Standard Model Higgs Boson Production in the WW Decay Channel Using the CDF II Detector

    E-Print Network [OSTI]

    Xie, Si

    We present a search for standard model (SM) Higgs boson production using pp? collision data at ?s=1.96??TeV, collected with the CDF II detector and corresponding to an integrated luminosity of 4.8??fb[superscript -1]. We ...

  10. Risk aggregation in Solvency II: How to converge the approaches of the internal models and those of the standard formula?

    E-Print Network [OSTI]

    Paris-Sud XI, Universit de

    of the standard formula? Laurent Devineau Universit de Lyon, Universit Lyon 1, Laboratoire de Science the Solvency II economic capital: the use of a standard formula or the use of an internal model (global demonstrate that the standard formula can be considered as a first order approximation of the result

  11. Degenerate Higgs bosons decays to ${??}$ and ${Z?}$ in the type II Seesaw Model

    E-Print Network [OSTI]

    M. Chabab; M. C. Peyranere; L. Rahili

    2014-08-11

    Using the most recent results of CMS and ATLAS, we study the Higgs decays to $\\gamma\\gamma$ and $Z\\gamma$ in the scenario where the two CP even Higgs predicted by the type II seesaw model (HTM) are close to mass degenerate with a mass near $125$ GeV. We analyse the effects of the Higgs potential parameters constrained by the full set of perturbative unitarity, boundedness from below (BFB) as well as from precision electroweak measurements on these decay modes. Our analysis demonstrates that the observed excess in the diphoton Higgs decay channel can be interpreted in our scenario within a delineated region controlled by $\\lambda_{1}$ and $\\lambda_{4}$ coupling. We also find a deviation in the Higgs decay to $Z\\gamma$ with respect to the Standard Model prediction and the largest enhancement is found for a ratio $R_{Z\\gamma}$ of the order $1.6$. Furthermore we show that consistency with current ATLAS data on the diphoton decay channel favours a light doubly charged Higgs with mass in the range $92 - 180$~GeV. Finally, we find that the $\\gamma\\gamma$ and $Z \\gamma$ Higgs decay modes are generally correlated and the magnitude of correlation is sensitive to the sign of the $\\lambda_{1}$ parameter.

  12. A STRUCTURAL-MAGNETIC STRAIN MODEL FOR MAGNETOSTRICTIVE TRANSDUCERS

    E-Print Network [OSTI]

    strains and forces is provided by a magnetic bias generated by either the surrounding permanent magnet of a cylindrical Terfenol-D rod, a wound wire solenoid, an enclosing permanent magnet and a prestress mechanismA STRUCTURAL-MAGNETIC STRAIN MODEL FOR MAGNETOSTRICTIVE TRANSDUCERS Marcelo J. Dapino Department

  13. Topological Structures of Cluster Spins for Ising Models

    E-Print Network [OSTI]

    You-gang Feng

    2010-03-19

    We discussed hierarchies and rescaling rule of the self similar transformations in Ising models, and define a fractal dimension of an ordered cluster, which minimum corresponds to a fixed point of the transformations. By the fractal structures we divide the clusters into two types: irreducible and reducible. A relationship of cluster spin with its coordination number and fractal dimension is obtained.

  14. Models for Offender Target Location Selection with Explicit Dependency Structures

    E-Print Network [OSTI]

    O'Leary, Michael

    Models for Offender Target Location Selection with Explicit Dependency Structures Mike O'Leary April 30 - May 1, 2012 O'Leary & Tucker (Towson University) Target Location Selection QMDNS 2012 1 / 54 in this study We thank Phil Canter from the Baltimore County Police Department for his assistance. O'Leary

  15. 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.

  16. A Scalable Approach to Learn Semantic Models of Structured Sources

    E-Print Network [OSTI]

    Ambite, Jos Luis

    of information available on the Web is available in sources such as relational databases, spreadsheets, XML, JSON concepts and relationships within a domain, and source descriptions are formal specifications of semanticA Scalable Approach to Learn Semantic Models of Structured Sources Mohsen Taheriyan, Craig A

  17. 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.

  18. PHYSICAL REVIEW B VOLUME 36, NUMBER 3 15 JULY 1987-II Hot-electron noise in two-valley semiconductors: An analytic model

    E-Print Network [OSTI]

    Wilkins, John

    noise is fairly sensitive to the transport parameters that enter in the model, more so than the velocity, suggesting that noise measurements might be used to determine this rate. II. THE MODEL dfr eE ~fr +Bt m r BUPHYSICAL REVIEW B VOLUME 36, NUMBER 3 15 JULY 1987-II Hot-electron noise in two

  19. 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.

  20. 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, E-mail: wangxiuli@bhu.edu.cn [Department of Chemistry, Bohai University, Liaoning Province Silicon Materials Engineering Technology Research Centre, Jinzhou 121000 (China)] [Department of Chemistry, Bohai University, Liaoning Province Silicon Materials Engineering Technology Research Centre, Jinzhou 121000 (China); Zhao, Wei; Zhang, Ju-Wen; Lu, Qi-Lin [Department of Chemistry, Bohai University, Liaoning Province Silicon Materials Engineering Technology Research Centre, Jinzhou 121000 (China)] [Department of Chemistry, Bohai University, Liaoning Province Silicon Materials Engineering Technology Research Centre, Jinzhou 121000 (China)

    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 title complexes. Black-Right-Pointing-Pointer Magnetic properties and electrochemical behaviors have been reported.

  1. SIMULATIONS OF EARLY BARYONIC STRUCTURE FORMATION WITH STREAM VELOCITY. II. THE GAS FRACTION

    SciTech Connect (OSTI)

    Naoz, Smadar [Institute for Theory and Computation, Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States)] [Institute for Theory and Computation, Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Yoshida, Naoki [Department of Physics, University of Tokyo, Tokyo 113-0033 (Japan)] [Department of Physics, University of Tokyo, Tokyo 113-0033 (Japan); Gnedin, Nickolay Y., E-mail: snaoz@cfa.harvard.edu [Particle Astrophysics Center, Fermi National Accelerator Laboratory, Batavia, IL 60510 (United States)

    2013-01-20

    Understanding the gas content of high-redshift halos is crucial for studying the formation of the first generation of galaxies and reionization. Recently, Tseliakhovich and Hirata showed that the relative 'stream' velocity between the dark matter and baryons at the time of recombination-formally a second-order effect, but an unusually large one-can influence the later structure formation history of the universe. We quantify the effect of the stream velocity on the so-called characteristic mass-the minimum mass of a dark matter halo capable of retaining most of its baryons throughout its formation epoch-using three different high-resolution sets of cosmological simulations (with separate transfer functions for baryons and dark matter) that vary in box size, particle number, and the value of the relative velocity between the dark matter and baryons. In order to understand this effect theoretically, we generalize the linear theory filtering mass to properly account for the difference between the dark matter and baryonic density fluctuation evolution induced by the stream velocity. We show that the new filtering mass provides an accurate estimate for the characteristic mass, while other theoretical ansatzes for the characteristic mass are substantially less precise.

  2. The Spatial Structure of Young Stellar Clusters. II. Total Young Stellar Populations

    E-Print Network [OSTI]

    Kuhn, Michael A; Feigelson, Eric D

    2015-01-01

    We investigate the intrinsic stellar populations (estimated total numbers of OB and pre-main-sequence stars down to 0.1 Mo) that are present in 17 massive star-forming regions (MSFRs) surveyed by the MYStIX project. The study is based on the catalog of >31,000 MYStIX Probable Complex Members with both disk-bearing and disk-free populations, compensating for extinction, nebulosity, and crowding effects. Correction for observational sensitivities is made using the X-ray Luminosity Function (XLF) and the near-infrared Initial Mass Function (IMF)--a correction that is often not made by infrared surveys of young stars. The resulting maps of the projected structure of the young stellar populations, in units of intrinsic stellar surface density, allow direct comparison between different regions. Several regions have multiple dense clumps, similar in size and density to the Orion Nebula Cluster. The highest projected density of ~34,000 stars/pc^2 is found in the core of the RCW38 cluster. Histograms of surface densit...

  3. Structural Design Composition for C++ Hardware Models Frederic Doucet, Vivek Sinha, Rajesh Gupta

    E-Print Network [OSTI]

    Gupta, Rajesh

    Structural Design Composition for C++ Hardware Models Frederic Doucet, Vivek Sinha, Rajesh Gupta design to specify these structural concerns. 1. Introduction High level modeling using C/C++ models [11,vsinha,rguptag@ics.uci.edu Abstract This paper addresses the modeling of layout structure in high level C++ models. Researchers agree

  4. Structure and kinematics of galaxy clusters II. Substructures and luminosity segregation

    E-Print Network [OSTI]

    P. Stein

    1996-06-25

    A homogeneous sample of galaxy redshifts in the core regions (R < 0.5 h$^{-1}$ Mpc) of 12 clusters is used to measure the frequency of substructure with different tests. In 50 % of the cases substructure is detected, a frequency which agrees well with previous studies of cluster cores. Magnitude information and rough morphological classes are also available for 80 % of the sample, allowing us to confirm that bright galaxies (M < -22 mag) have a significantly lower velocity dispersion than the rest. Elliptical galaxies are the main responsibles for this luminosity segregation in velocity space, whereas no segregation can be seen for spiral galaxies. Given the coincidence of substructure and luminosity segregation, a cluster model with an old population of ellipticals which are under the effect of dynamical friction in each subcluster is thus favoured by these observations. Spiral galaxies seem to be late arrivals, or are passing in front or behind the core of the cluster.

  5. Model comparison for the density structure across solar coronal waveguides

    E-Print Network [OSTI]

    Arregui, I; Ramos, A Asensio

    2015-01-01

    The spatial variation of physical quantities, such as the mass density, across solar atmospheric waveguides governs the timescales and spatial scales for wave damping and energy dissipation. The direct measurement of the spatial distribution of density, however, is difficult and indirect seismology inversion methods have been suggested as an alternative. We applied Bayesian inference, model comparison, and model-averaging techniques to the inference of the cross-field density structuring in solar magnetic waveguides using information on periods and damping times for resonantly damped magnetohydrodynamic (MHD) transverse kink oscillations. Three commonly employed alternative profiles were used to model the variation of the mass density across the waveguide boundary. Parameter inference enabled us to obtain information on physical quantities such as the Alfv\\'en travel time, the density contrast, and the transverse inhomogeneity length scale. The inference results from alternative density models were compared a...

  6. Deriving Initial Data Warehouse Structures from the Conceptual Data Models of the Underlying Operational

    E-Print Network [OSTI]

    Song, Il-Yeol

    Model (ERM) and the conceptual basis of the data modeling technique used by the SAP Corporation, Conceptual Data Model, Entity Relationship Model (ERM), Structured Entity Relationship Model (SERM), Star

  7. Structure formation and CMBR anisotropy spectrum in the inflessence model

    E-Print Network [OSTI]

    A. A. Sen; V. F. Cardone; S. Capozziello; A. Troisi

    2006-07-25

    The inflessence model has recently been proposed in an attempt to explain both early inflation and present day accelerated expansion within a single mechanism. The model has been successfully tested against the Hubble diagram of Type Ia Supernovae, the shift parameter, and the acoustic peak parameter. As a further mandatory test, we investigate here structure formation in the inflessence model determining the evolution of matter density contrast $\\delta \\equiv \\delta \\rho_M/\\rho_M$ in the linear regime. We compare the growth factor $D(a) \\equiv \\delta/a$ and the growth index $f(z) \\equiv d\\ln{\\delta}/d\\ln{a}$ to these same quantities for the successful concordance $\\Lambda$CDM model with a particular emphasis on the role of the inflessence parameters $(\\gamma, z_Q)$. We also evaluate the anisotropy spectrum of the cosmic microwave background radiation (CMBR) to check whether the inflessence model may be in agreement with the observations. We find that, for large values of $(\\gamma, z_Q)$, structure formation proceeds in a similar way to that in the $\\Lambda$CDM scenario, and it is also possible to nicely fit the CMBR spectrum.

  8. Structure formation in inhomogeneous Early Dark Energy models

    SciTech Connect (OSTI)

    Batista, R.C. [Escola de Cincias e Tecnologia, Universidade Federal do Rio Grande do Norte, Caixa Postal 1524, 59072-970, Natal, Rio Grande do Norte (Brazil); Pace, F., E-mail: rbatista@ect.ufrn.br, E-mail: francesco.pace@port.ac.uk [Institute of Cosmology and Gravitation, University of Portsmouth, Dennis Sciama Building, Portsmouth, PO1 3FX (United Kingdom)

    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 ?CDM 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 ?{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 ?CDM 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 ?CDM model than its homogeneous counterparts.

  9. 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.

  10. 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 Phase I, in which the hydrologic framework was investigated and the development initiated. Phase II concentrates on practical implementation of the earlier work but emphasizes applications to the hydrology of the Lake Tahoe basin. Phase 1 efforts have been refined and extended by creating a toolset for geographic information systems (GIS) that is usable for disparate types of geospatial and geo-referenced data. The toolset is intended to serve multiple users for a variety of applications. The web portal for internet access to hydrologic and remotely sensed product data, prototyped in Phase I, has been significantly enhanced. The portal provides high performance access to LANDSAT-derived data using techniques developed during the course of the project. The portal is interactive, and supports the geo-referenced display of hydrologic information derived from remotely sensed data, such as various vegetative indices used to calculate water consumption. The platform can serve both internal and external constituencies using inter-operating infrastructure that spans both sides of the DRI firewall. The platform is intended grow its supported data assets and to serve as a template for replication to other geographic areas. An unanticipated development during the project was the use of ArcGIS software on a new computer system, called the IBM PureSytems, and the parallel use of the systems for faster, more efficient image processing. Additional data, independent of the portal, was collected within the Sagehen basin and provides detailed information regarding the processes that control hydrologic responses within mountain watersheds. The newly collected data include elevation, evapotranspiration, energy balance and remotely sensed snow-pack data. A Lake Tahoe basin hydrologic model has been developed, in part to help predict the hydrologic impacts of climate change. The model couples both the surface and subsurface hydrology, with the two components having been independently calibrated. Results from the coupled simulations involving both surface water and groundwater processes

  11. Observational Tests and Predictive Stellar Evolution II: Non-standard Models

    E-Print Network [OSTI]

    Patrick A. Young; David Arnett

    2004-09-27

    We examine contributions of second order physical processes to results of stellar evolution calculations amenable to direct observational testing. In the first paper in the series (Young et al. 2001) we established baseline results using only physics which are common to modern stellar evolution codes. In the current paper we establish how much of the discrepancy between observations and baseline models is due to particular elements of new physics. We then consider the impact of the observational uncertainties on the maximum predictive accuracy achievable by a stellar evolution code. The sun is an optimal case because of the precise and abundant observations and the relative simplicity of the underlying stellar physics. The Standard Model is capable of matching the structure of the sun as determined by helioseismology and gross surface observables to better than a percent. Given an initial mass and surface composition within the observational errors, and no additional constraints for which the models can be optimized, it is not possible to predict the sun's current state to better than ~7%. Convectively induced mixing in radiative regions, seen in multidimensional hydrodynamic simulations, dramatically improves the predictions for radii, luminosity, and apsidal motions of eclipsing binaries while simultaneously maintaining consistency with observed light element depletion and turnoff ages in young clusters (Young et al. 2003). Systematic errors in core size for models of massive binaries disappear with more complete mixing physics, and acceptable fits are achieved for all of the binaries without calibration of free parameters. The lack of accurate abundance determinations for binaries is now the main obstacle to improving stellar models using this type of test.

  12. The Structure of the Homunculus: I. Shape and Latitude Dependence from H2 and [Fe II] Velocity Maps of Eta Carinae

    E-Print Network [OSTI]

    Nathan Smith

    2006-02-21

    High resolution long-slit spectra obtained with the Phoenix spectrograph on Gemini South provide our most accurate probe of the three dimensional structure of the Homunculus around eta Car. The new near-infrared spectra dramatically confirm the double-shell structure inferred previously from thermal dust emission, resolving the nebula into a very thin outer shell seen in H2 21218, and a warmer, thicker inner layer seen in [Fe II] 16435. The thin H2 skin hints that the most important mass loss during the 19th century eruption had a very short duration of less than 5 yr. H2 emission traces the majority of the mass in the nebula, and has an average density of order 10^6.5 cm-3. This emission, in turn, yields our first definitive picture of the exact shape of the nebula, plus a distance of 2350pm50 pc and an inclination angle of 41deg (the polar axis is tilted 49deg from the plane of the sky). The distribution of the H2 emission provides the first measure of the latitude dependence of the speed, mass loss, and kinetic energy associated with eta Car's 19th century explosion. Almost 75 percent of the total mass and more than 90 percent of the kinetic energy in the ejecta were released at high latitudes. This rules out a model for the bipolar shape wherein an otherwise spherical explosion was pinched at the waist by a circumstellar torus. Also, the ejecta could not have been deflected toward polar trajectories by a companion star, since the kinetic energy of the polar ejecta is greater than the binding energy of the putative binary system. Instead, most of the mass appears to have been directed poleward by the explosion itself. [abridged

  13. 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.

  14. 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 molecular species in the hot environments of combustion processes, there are several features that make the Rydberg ionization spectroscopy uniquely useful. First, the Rydberg electrons orbit is quite large and covers the entire molecule for most molecular structures of combustion interest. Secondly, the ionization does not change vibrational quantum numbers, so that even complicated and large molecules can be observed with fairly well resolved spectra. In fact, the spectroscopy is blind to vibrational excitation of the molecule. This has the interesting consequence for the study of chemical dynamics, where the molecules are invariably very energetic, that the molecular structures are observed unobstructed by the vibrational congestion that dominates other spectroscopies. This implies also that, as a tool to probe the time-dependent structural dynamics of chemically interesting molecules, Rydberg spectroscopy may well be better suited than electron or x-ray diffraction. With recent progress in calculating Rydberg binding energy spectra, we are approaching the point where the method can be evolved into a structure determination method. To implement the Rydberg ionization spectroscopy we use a molecular beam based, time-resolved pump-probe multi-photon ionization/photoelectron scheme in which a first laser pulse excites the molecule to a Rydberg state, and a probe pulse ionizes the molecule. A time-of-flight detector measures the kinetic energy spectrum of the photoelectrons. The photoelectron spectrum directly provides the binding energy of the electron, and thereby reveals the molecules time-dependent structural fingerprint. Only the duration of the laser pulses limits the time resolution. With a new laser system, we have now reached time resolutions better than 100 fs, although very deep UV wavelengths (down to 190 nm) have slightly longer instrument functions. The structural dynamics of molecules in Rydberg-excited states is obtained by delaying the probe ionization photon from the pump photon; the structural dynamics of molecules in their ground state or e

  15. Where Water is Oxidized to Dioxygen: Structure of the Photosynthetic Mn4Ca Cluster

    E-Print Network [OSTI]

    2006-01-01

    obtained for Model II (coordinates in Table S2 (24)), whileN app Yano et al. Table S2. Coordinates of Model II in thecoordinates to Model II in the context of the 3.0 XRD structure (S9) is shown Table

  16. CHARACTERIZATION OF THE STRUCTURE AND REACTIVITY OF A NICKEL(II)-TRIPEPTIDE MIMIC OF NICKEL SUPEROXIDE DISMUTASE

    E-Print Network [OSTI]

    Glass, Amanda M.

    2012-08-31

    . Therefore, the pathway to chiral inversion in Ni-NCC is distinct from other metal-peptide complexes. Although the chiral inversion reaction of LLL-NiII-NCC to DLD-NiII-NCC is minimally affected by solution pH, the reaction is absolutely dependent...

  17. 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.

  18. Synthesis, crystal structure, and magnetic properties of bis(aqua)[?-(terepthalato-?o,?o)]copper(II)monohydrate [Cu(C?O?)(OH?)?]H?O

    SciTech Connect (OSTI)

    Nfor, Emmanuel N., E-mail: nforemman@gmail.com [Department of Chemistry, University of Buea, PO Box 63, Buea, SWR (Cameroon); Majoumo-Mbe, Felicite [Department of Chemistry, University of Buea, PO Box 63, Buea, SWR (Cameroon); Ndifon, Peter T. [Department of Inorganic Chemistry, Coordination Chemistry Laboratory, University of Yaounde I, PO Box 812, Yaounde (Cameroon); Duke, Emmanuel O. [Department of Pure and Applied Chemistry, University of Calabar, PMB 1115, Calabar, CRS (Nigeria); Mainsah, Evans N. [Department of Chemistry, University of Buea, PO Box 63, Buea, SWR (Cameroon); Offiong, Offiong E.; Eno, Ededet A. [Department of Pure and Applied Chemistry, University of Calabar, PMB 1115, Calabar, CRS (Nigeria)

    2013-05-01

    A novel one dimensional Cu(II) coordination polymer [Cu(C?O?)(OH?)?] H?O 1 has been synthesized and characterized by elemental analysis, IR spectroscopy, X-ray crystal diffraction and magnetic measurements. Single-crystal structural analysis shows that complex 1 consist of 1D Cu(II) chain containing threefold bridging ligands, one (synsyn) carboxylate and two water molecules. The magnetic study of 1 has been investigated, indicating an overall antiferromagnetic interaction in the complex. - Graphical abstract: The complex [Cu(C?O?)(OH?)?] H?O was prepared by the reaction of solid copper(II)basic carbonate with an aqueous solution of sodium terephthalate under heating at 5060 {sup o}C after which it was allowed to crystallize at room temperature. The structure of the complex is distorted octahedral. Magnetic study of the complex reveals antiferromagnetic behaviour. Highlights: A novel copper(II) coordination polymer with terepthalate dianion was grown in an aqueous solution. The single crystal growth temperature was 25 C for period of two weeks. The magnetic property of the complex was studied using SQUID. The complex showed antiferromagnetic properties.

  19. 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.

  20. 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.

  1. Comparison of the EXAFS Spectra of Heteronuclear MnCa/Sr Model Complexes to the Oxygen-Evolving Mn(4)Ca Complex of Photosystem II

    SciTech Connect (OSTI)

    Mishra, A.; Yano, J.; Pushkar, Y.; Abboud, K.A.; Yachandra, V.K.; Christou, G.

    2009-06-03

    Heterometallic Mn-Ca and Mn-Sr complexes have been prepared and employed as model complexes for Ca and Sr EXAFS spectral comparisons with the Oxygen-Evolving Complex (OEC) of Photosystem II (PS II); these have revealed similarities that support the presence of at least one O atom bridge between the Mn and Ca/Sr in the OEC.

  2. Hybrid Structural Model of the Complete Human ESCRT-0 Complex

    SciTech Connect (OSTI)

    Ren, Xuefeng; Kloer, Daniel P.; Kim, Young C.; Ghirlando, Rodolfo; Saidi, Layla F.; Hummer, Gerhard; Hurley, James H.; (NIH)

    2009-03-31

    The human Hrs and STAM proteins comprise the ESCRT-0 complex, which sorts ubiquitinated cell surface receptors to lysosomes for degradation. Here we report a model for the complete ESCRT-0 complex based on the crystal structure of the Hrs-STAM core complex, previously solved domain structures, hydrodynamic measurements, and Monte Carlo simulations. ESCRT-0 expressed in insect cells has a hydrodynamic radius of R{sub H} = 7.9 nm and is a 1:1 heterodimer. The 2.3 {angstrom} crystal structure of the ESCRT-0 core complex reveals two domain-swapped GAT domains and an antiparallel two-stranded coiled-coil, similar to yeast ESCRT-0. ESCRT-0 typifies a class of biomolecular assemblies that combine structured and unstructured elements, and have dynamic and open conformations to ensure versatility in target recognition. Coarse-grained Monte Carlo simulations constrained by experimental R{sub H} values for ESCRT-0 reveal a dynamic ensemble of conformations well suited for diverse functions.

  3. A 'BOOSTED FIREBALL' MODEL FOR STRUCTURED RELATIVISTIC JETS

    SciTech Connect (OSTI)

    Duffell, Paul C.; MacFadyen, Andrew I., E-mail: pcd233@nyu.edu, E-mail: macfadyen@nyu.edu [Center for Cosmology and Particle Physics, New York University, NY (United States)

    2013-10-10

    We present a model for relativistic jets which generates a particular angular distribution of Lorentz factor and energy per solid angle. We consider a fireball with specific internal energy E/M launched with bulk Lorentz factor ? {sub B}. In its center-of-momentum frame the fireball expands isotropically, converting its internal energy into radially expanding flow with asymptotic Lorentz factor ?{sub 0} ? E/M. In the lab frame the flow is beamed, expanding with Lorentz factor ? = 2?{sub 0}? {sub B} in the direction of its initial bulk motion and with characteristic opening angle ?{sub 0} ? 1/? {sub B}. The flow is jet-like with ??{sub 0} ? 2?{sub 0} such that jets with ? > 1/?{sub 0} are naturally produced. The choice ?{sub 0} ? ? {sub B} ? 10 yields a jet with ? ? 200 on-axis and angular structure characterized by opening angle ?{sub 0} ? 0.1 of relevance for cosmological gamma-ray bursts (GRBs), while ? {sub B} ?> 1 may be relevant for low-luminosity GRBs. The model produces a family of outflows, of relevance for different relativistic phenomena with structures completely determined by ?{sub 0} and ? {sub B}. We calculate the energy per unit solid angle for the model and use it to compute light curves for comparison with the widely used top-hat model. The jet break in the boosted fireball light curve is greatly subdued when compared to the top-hat model because the edge of the jet is smoother than for a top-hat. This may explain missing jet breaks in afterglow light curves.

  4. Dynamic soil-structure interaction-comparison of FEM model with experimental results

    E-Print Network [OSTI]

    Srinivasan, Palanivel Rajan

    2000-01-01

    Linearly elastic finite element models are developed for particular scale-model gravity retaining wall structures. The sand is modeled as a homogenous isotropic linearly elastic continuum. Models are created in four different configurations...

  5. 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 CuOCuO 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.

  6. 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.

  7. Global stability of an age-structure model for TB and its applications ...

    E-Print Network [OSTI]

    1998-07-14

    pendent transmission rates on a model for TB dynamics in a population with or without a vaccination program. The formulation of an age-structure model for.

  8. Modeling and Design of RF MEMS Structures Using Computationally Efficient Numerical Techniques

    E-Print Network [OSTI]

    Tentzeris, Manos

    Modeling and Design of RF MEMS Structures Using Computationally Efficient Numerical Techniques N. A Abstract The modeling of MEMS structures using MRTD is presented. Many complex RF structures have been communication systems efficiently and accurately. Specifically, micromachined structures such as MEMS

  9. 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.

  10. L.R.S. Bianchi type II Stiff Fluid cosmological model with Decaying Vacuum Energy Density $?$ in general relativity

    E-Print Network [OSTI]

    Hassan Amirhashchi

    2010-11-26

    Locally rotationally symmetric (L.R.S.) Bianchi type II stiff fluid cosmological model is investigated. To get the deterministic model of the universe, we have assumed a condition $A=B^{m}$ between metric potentials $A,~B$ where $n$ is the constant. It is shown that the vacuum energy density $\\Lambda$ is positive and proportional to $\\frac{1}{t^{2}}$. The values of deceleration parameter $q$, matter-energy density $\\Omega_{m}$ and dark-energy density $\\Omega_{\\Lambda}$ are found to be in good agreement with the values obtain from 5-years WMAP observations. the predicted value of the jerk parameter agrees with the SNLS SNIa and X-ray galaxy cluster distance data but does not with the SNIa gold sample data. In general, the model represent accelerating, shearing and non-rotating universe.The physical and geometrical behavior of these models are also discussed.

  11. Large scale structure simulations of inhomogeneous LTB void models

    E-Print Network [OSTI]

    David Alonso; Juan Garcia-Bellido; Troels Haugboelle; Julian Vicente

    2011-01-11

    We perform numerical simulations of large scale structure evolution in an inhomogeneous Lemaitre-Tolman-Bondi (LTB) model of the Universe. We follow the gravitational collapse of a large underdense region (a void) in an otherwise flat matter-dominated Einstein-deSitter model. We observe how the (background) density contrast at the centre of the void grows to be of order one, and show that the density and velocity profiles follow the exact non-linear LTB solution to the full Einstein equations for all but the most extreme voids. This result seems to contradict previous claims that fully relativistic codes are needed to properly handle the non-linear evolution of large scale structures, and that local Newtonian dynamics with an explicit expansion term is not adequate. We also find that the (local) matter density contrast grows with the scale factor in a way analogous to that of an open universe with a value of the matter density OmegaM(r) corresponding to the appropriate location within the void.

  12. 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)

  13. Tracking Atmospheric Ducts Using Radar Clutter: II. Surface-based Duct Tracking Using Multiple Model

    E-Print Network [OSTI]

    Gerstoft, Peter

    Tracking Atmospheric Ducts Using Radar Clutter: II. Surface-based Duct Tracking Using Multiple variability in tracking surface-based ducts in marine and coastal environments. The method tracks of the problem and evaporation duct tracking has been introduced in [1]. In previous studies, atmospheric

  14. A Deep Learning Model for Structured Outputs with High-order Interaction

    E-Print Network [OSTI]

    Toronto, University of

    A Deep Learning Model for Structured Outputs with High-order Interaction Hongyu Guo , Xiaodan Zhu to generate a powerful nonlinear functional mapping from structured input to structured output. More nonlinear functional mapping from high-order structured input to high-order structured output. To this end

  15. 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 ?(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.

  16. Geometrical model for malaria parasite migration in structured environments

    E-Print Network [OSTI]

    Anna Battista; Friedrich Frischknecht; Ulrich S. Schwarz

    2014-10-23

    Malaria is transmitted to vertebrates via a mosquito bite, during which rod-like and crescent-shaped parasites, called sporozoites, are injected into the skin of the host. Searching for a blood capillary to penetrate, sporozoites move quickly in locally helical trajectories, that are frequently perturbed by interactions with the extracellular environment. Here we present a theoretical analysis of the active motility of sporozoites in a structured environment. The sporozoite is modelled as a self-propelled rod with spontaneous curvature and bending rigidity. It interacts with hard obstacles through collision rules inferred from experimental observation of two-dimensional sporozoite movement in pillar arrays. Our model shows that complex motion patterns arise from the geometrical shape of the parasite and that its mechanical flexibility is crucial for stable migration patterns. Extending the model to three dimensions reveals that a bent and twisted rod can associate to cylindrical obstacles in a manner reminiscent of the association of sporozoites to blood capillaries, supporting the notion of a prominent role of cell shape during malaria transmission.

  17. Constraining the reservoir model of an injected CO2 plume with crosswell CASSM at the Frio-II brine plot

    SciTech Connect (OSTI)

    Daley, T.M.; Ajo-Franklin, J.; Doughty, C.A.

    2011-02-15

    Crosswell CASSM (continuous active-source seismic monitoring) data was acquired as part of the Frio-II brine pilot CO{sub 2} injection experiment. To gain insight into the CO{sub 2} plume evolution, we have integrated the 3D multiphase flow modeling code TOUGH2 with seismic simulation codes via a petrophysical model that predicts seismic velocity for a given CO{sub 2} saturation. Results of forward seismic modeling based on the CO{sub 2} saturation distribution produced by an initial TOUGH2 model compare poorly with the CASSM data, indicating that the initial flow model did not capture the actual CO{sub 2} plume dynamics. Updates to the TOUGH2 model required to better match the CASSM field data indicate vertical flow near the injection well, with increased horizontal plume growth occurring at the top of the reservoir sand. The CASSM continuous delay time data are ideal for constraining the modeled spatiotemporal evolution of the CO{sub 2} plume and allow improvement in reservoir model and estimation of CO{sub 2} plume properties.

  18. LMS-based method for damage detection applied to Phase II of Structural Health Monitoring benchmark problem

    E-Print Network [OSTI]

    Preston, Robin Huckaby

    2006-08-16

    Structural Health Monitoring (SHM) is the process of monitoring the state of a structure to determine the existence, location, and degree of damage that may exist within the entire structure. A structure?s health or level of damage can be monitored...

  19. On electromagnetic models of ball lightning with topological structure

    E-Print Network [OSTI]

    Donoso, J M; Trueba, J L

    2003-01-01

    It has been long admitted that a consequence of the virial theorem is that there can be no equilibrium configurations of a system of charges in electromagnetic interaction in the absence of external forces. However, recent results have shown that the virial theorem can not preclude the existence of certain nontrivial equilibrium configurations. Although some of these new results are based on an effective microscopic field theory, they are important for a theory of ball lightning that has been developed by the authors of the present work. Other theoretical results relative to magnetic force-free fields with field aligned currents and self-organized filamentary structures are also found to be relevant for this model.

  20. 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.

  1. An Urban Parameterization for a Global Climate Model. Part II: Sensitivity to Input Parameters and the Simulated Urban Heat Island in Offline Simulations

    E-Print Network [OSTI]

    Oleson, Keith W.; Bonan, Gordon B.; Feddema, Johannes J.; Vertenstein, M.

    2008-01-01

    -Type text/plain; charset=UTF-8 An Urban Parameterization for a Global Climate Model. Part II: Sensitivity to Input Parameters and the Simulated Urban Heat Island in Offline Simulations K. W. OLESON AND G. B. BONAN Climate and Global Dynamics... Model. Here the robustness of the model is tested through sensitivity studies and the models ability to simulate urban heat islands in different environments is evaluated. Findings show that heat storage and sensible heat flux are most sensitive...

  2. Why Basin and Range Systems are Hard to Find II- Structural Model of the

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page| Open Energy Information Serbia-EnhancingEtGeorgia: EnergyMaryland:Meadow Lake,Maine: Energy ResourcesWhole

  3. 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...

  4. 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,...

  5. Why Basin And Range Systems Are Hard To Find Ii- Structural Model Of The

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION JEnvironmental Jump to:EA EISTJThinWarsaw,What Is a Small Community WindWhereNevada:

  6. The Pierre Auger Observatory II: Studies of Cosmic Ray Composition and Hadronic Interaction models

    E-Print Network [OSTI]

    The Pierre Auger Collaboration; P. Abreu; M. Aglietta; E. J. Ahn; I. F. M. Albuquerque; D. Allard; I. Allekotte; J. Allen; P. Allison; J. Alvarez Castillo; J. Alvarez-Muiz; M. Ambrosio; A. Aminaei; L. Anchordoqui; S. Andringa; T. Anti?i?; A. Anzalone; C. Aramo; E. Arganda; F. Arqueros; H. Asorey; P. Assis; J. Aublin; M. Ave; M. Avenier; G. Avila; T. Bcker; M. Balzer; K. B. Barber; A. F. Barbosa; R. Bardenet; S. L. C. Barroso; B. Baughman; J. Buml; J. J. Beatty; B. R. Becker; K. H. Becker; A. Belltoile; J. A. Bellido; S. BenZvi; C. Berat; X. Bertou; P. L. Biermann; P. Billoir; F. Blanco; M. Blanco; C. Bleve; H. Blmer; M. Boh?ov; D. Boncioli; C. Bonifazi; R. Bonino; N. Borodai; J. Brack; P. Brogueira; W. C. Brown; R. Bruijn; P. Buchholz; A. Bueno; R. E. Burton; K. S. Caballero-Mora; L. Caramete; R. Caruso; A. Castellina; O. Catalano; G. Cataldi; L. Cazon; R. Cester; J. Chauvin; S. H. Cheng; A. Chiavassa; J. A. Chinellato; A. Chou; J. Chudoba; R. W. Clay; M. R. Coluccia; R. Conceio; F. Contreras; H. Cook; M. J. Cooper; J. Coppens; A. Cordier; U. Cotti; S. Coutu; C. E. Covault; A. Creusot; A. Criss; J. Cronin; A. Curutiu; S. Dagoret-Campagne; R. Dallier; S. Dasso; K. Daumiller; B. R. Dawson; R. M. de Almeida; M. De Domenico; C. De Donato; S. J. de Jong; G. De La Vega; W. J. M. de Mello Junior; J. R. T. de Mello Neto; I. De Mitri; V. de Souza; K. D. de Vries; G. Decerprit; L. del Peral; O. Deligny; H. Dembinski; N. Dhital; C. Di Giulio; J. C. Diaz; M. L. Daz Castro; P. N. Diep; C. Dobrigkeit; W. Docters; J. C. D'Olivo; P. N. Dong; A. Dorofeev; J. C. dos Anjos; M. T. Dova; D. D'Urso; I. Dutan; J. Ebr; R. Engel; M. Erdmann; C. O. Escobar; A. Etchegoyen; P. Facal San Luis; I. Fajardo Tapia; H. Falcke; G. Farrar; A. C. Fauth; N. Fazzini; A. P. Ferguson; A. Ferrero; B. Fick; A. Filevich; A. Filip?i?; S. Fliescher; C. E. Fracchiolla; E. D. Fraenkel; U. Frhlich; B. Fuchs; R. Gaior; R. F. Gamarra; S. Gambetta; B. Garca; D. Garca Gmez; D. Garcia-Pinto; A. Gascon; H. Gemmeke; K. Gesterling; P. L. Ghia; U. Giaccari; M. Giller; H. Glass; M. S. Gold; G. Golup; F. Gomez Albarracin; M. Gmez Berisso; P. Gonalves; D. Gonzalez; J. G. Gonzalez; B. Gookin; D. Gra; A. Gorgi; P. Gouffon; S. R. Gozzini; E. Grashorn; S. Grebe; N. Griffith; M. Grigat; A. F. Grillo; Y. Guardincerri; F. Guarino; G. P. Guedes; A. Guzman; J. D. Hague; P. Hansen; D. Harari; S. Harmsma; J. L. Harton; A. Haungs; T. Hebbeker; D. Heck; A. E. Herve; C. Hojvat; N. Hollon; V. C. Holmes; P. Homola; J. R. Hrandel; A. Horneffer; M. Hrabovsk; T. Huege; A. Insolia; F. Ionita; A. Italiano; C. Jarne; S. Jiraskova; M. Josebachuili; K. Kadija; K. -H. Kampert; P. Karhan; P. Kasper; B. Kgl; B. Keilhauer; A. Keivani; J. L. Kelley; E. Kemp; R. M. Kieckhafer; H. O. Klages; M. Kleifges; J. Kleinfeller; J. Knapp; D. -H. Koang; K. Kotera; N. Krohm; O. Krmer; D. Kruppke-Hansen; F. Kuehn; D. Kuempel; J. K. Kulbartz; N. Kunka; G. La Rosa; C. Lachaud; P. Lautridou; M. S. A. B. Leo; D. Lebrun; P. Lebrun; M. A. Leigui de Oliveira; A. Lemiere; A. Letessier-Selvon; I. Lhenry-Yvon; K. Link; R. Lpez; A. Lopez Agera; K. Louedec; J. Lozano Bahilo; A. Lucero; M. Ludwig; H. Lyberis; M. C. Maccarone; C. Macolino; S. Maldera; D. Mandat; P. Mantsch; A. G. Mariazzi; J. Marin; V. Marin; I. C. Maris; H. R. Marquez Falcon; G. Marsella; D. Martello; L. Martin; H. Martinez; O. Martnez Bravo; H. J. Mathes; J. Matthews; J. A. J. Matthews; G. Matthiae; D. Maurizio; P. O. Mazur; G. Medina-Tanco; M. Melissas; D. Melo; E. Menichetti; A. Menshikov; P. Mertsch; C. Meurer; S. Mi?anovi?; M. I. Micheletti; W. Miller; L. Miramonti; S. Mollerach; M. Monasor; D. Monnier Ragaigne; F. Montanet; B. Morales; C. Morello; E. Moreno; J. C. Moreno; C. Morris; M. Mostaf; C. A. Moura; S. Mueller; M. A. Muller; G. Mller; M. Mnchmeyer; R. Mussa; G. Navarra; J. L. Navarro; S. Navas; P. Necesal; L. Nellen; A. Nelles; J. Neuser; P. T. Nhung; L. Niemietz; N. Nierstenhoefer; D. Nitz; D. Nosek; L. Noka; M. Nyklicek; J. Oehlschlger; A. Olinto; V. M. Olmos-Gilbaja; M. Ortiz; N. Pacheco; D. Pakk Selmi-Dei; M. Palatka; J. Pallotta; N. Palmieri; G. Parente; E. Parizot; A. Parra; R. D. Parsons; S. Pastor; T. Paul; M. Pech; J. P?kala; R. Pelayo; I. M. Pepe; L. Perrone; R. Pesce; E. Petermann; S. Petrera; P. Petrinca; A. Petrolini; Y. Petrov; J. Petrovic; C. Pfendner; N. Phan; R. Piegaia; T. Pierog; P. Pieroni; M. Pimenta; V. Pirronello; M. Platino; V. H. Ponce; M. Pontz; P. Privitera; M. Prouza; E. J. Quel; S. Querchfeld; J. Rautenberg; O. Ravel; D. Ravignani; B. Revenu; J. Ridky; S. Riggi; M. Risse; P. Ristori; H. Rivera; V. Rizi; J. Roberts; C. Robledo; W. Rodrigues de Carvalho; G. Rodriguez; J. Rodriguez Martino; J. Rodriguez Rojo; I. Rodriguez-Cabo; M. D. Rodrguez-Fras; G. Ros; J. Rosado

    2011-07-24

    Studies of the composition of the highest energy cosmic rays with the Pierre Auger Observatory, including examination of hadronic physics effects on the structure of extensive air showers.

  7. Fluid transport in branched structures with temporary closures: A model for quasistatic lung inflation

    E-Print Network [OSTI]

    Buldyrev, Sergey

    Fluid transport in branched structures with temporary closures: A model for quasistatic lung a model system relevant to the inflation of a mammalian lung, an asymmetric bifurcating structure description of the underlying branching structure of the lung, by analyzing experimental pressure-volume data

  8. Computer-Aided Civil and Infrastructure Engineering 21 (2006) 242257 Structural Model Updating and Health Monitoring

    E-Print Network [OSTI]

    Heaton, Thomas H.

    2006-01-01

    practical for health monitoring of real structures. The approach also inherits the advantages of Bayesian in structural health monitoring (Natke and Yao, 1988; Hjelmstad and Shin, 1997; Lam et al., 1998; Beck et al of structural health monitoring, linear struc- tural models are often used for model updating (Vanik et al

  9. Modeling circulation and thermal structure in Lake Michigan: Annual cycle and interannual variability

    E-Print Network [OSTI]

    structure in Lake Michigan: spring thermal bar, full stratification, deepening of the thermocline duringModeling circulation and thermal structure in Lake Michigan: Annual cycle and interannual and thermal structure in the lake. The model was able to reproduce all of the basic features of the thermal

  10. Comparing Model-based and Design-based Structural Equation Modeling Approaches in Analyzing Complex Survey Data

    E-Print Network [OSTI]

    Wu, Jiun-Yu

    2011-10-21

    researcher can either use the ad-hoc robust sandwich standard error estimators to correct the standard error estimates (Design-based approach) or perform multilevel analysis to model the multilevel data structure (Model-based approach) to analyze dependent...

  11. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. Model Structure

    E-Print Network [OSTI]

    in the production, processing, storing, refining, and transportation of crude oil as well as the storage85000. PADD I PADD II PADD III PADD IV PADD V Model Structure Crude Oil @ SPR Crude Oil @ Processing Plants Crude Oil @ Refineries Fuel @ Importation Terminals Fuel @ Refineries Fuel @ Distributors

  12. Biochem. J. (2008) 414, 375381 (Printed in Great Britain) doi:10.1042/BJ20080889 375 Structural and mechanistic insights into type II trypanosomatid

    E-Print Network [OSTI]

    Schnaufer, Achim

    2008-01-01

    conformational change in the secondary- structure architecture, as reported for certain plant GPXs. A modelBiochem. J. (2008) 414, 375381 (Printed in Great Britain) doi:10.1042/BJ20080889 375 Structural. Despite its similarity to members of the GPX (glutathione peroxidase) family, TbTDPX2 is functional

  13. METHODOLOGY ARTICLE Open Access Quality assessment of protein model-structures

    E-Print Network [OSTI]

    Nebel, Jean-Christophe

    METHODOLOGY ARTICLE Open Access Quality assessment of protein model-structures based on structural Background: Experimental determination of protein 3D structures is expensive, time consuming and sometimes impossible. A gap between number of protein structures deposited in the World Wide Protein Data Bank

  14. Quaternions in Hamiltonian dynamics of a rigid body -- Part II. Relation of canonical Poisson and Lie-Poisson structures

    E-Print Network [OSTI]

    Stanislav S. Zub; Sergiy I. Zub

    2015-08-17

    It was proposed the Lie group such that symplectic structure of orbits of co-adjoint representation of the group is revealed symplectic structure of a rigid body dynamics in quaternion variables. It is shown that Poisson brackets of corresponding Lie-Poisson structure coincide with canonical Poisson brackets on cotangent bundle of group unit quaternions.

  15. Relativistic effects in Sr, Dy, YbII and YbIII and search for variation of the fine structure constant

    E-Print Network [OSTI]

    Dzuba, V A; Marchenko, M V

    2003-01-01

    A possibility for fundamental constants to vary in time is suggested by theories unifying gravity with other interactions. In this article we examine proposals to use optical transitions of Sr, Dy, YbII and YbIII for the search of the time variation of the fine structure constant $\\alpha$. Frequencies of atomic transitions are calculated using relativistic Hartree-Fock method and configuration interaction technique. The effect of variation of $\\alpha$ on the frequencies is studied by varying $\\alpha$ in computer codes. Accuracy of measurements needed to improve current best limit on the time variation of $\\alpha$ is discussed.

  16. A Structure-Conveying Modelling Language for Mathematical and Stochastic Programming

    E-Print Network [OSTI]

    Grothey, Andreas

    A Structure-Conveying Modelling Language for Mathematical and Stochastic Programming Marco Colombo present a structure-conveying algebraic modelling language for mathematical pro- gramming. The proposed language extends AMPL with object-oriented features that allows the user to construct models from sub

  17. THE DYNAMICAL STRUCTURE FACTOR AND CRITICAL BEHAVIOR OF A TRAFFIC FLOW MODEL

    E-Print Network [OSTI]

    Lbeck, Sven

    261 THE DYNAMICAL STRUCTURE FACTOR AND CRITICAL BEHAVIOR OF A TRAFFIC FLOW MODEL L. ROTERS, S. L. The behavior of the model is determined by three parameters, the maximal velocity v max , the noise parameter P of the dynamical structure factor of the Nagel Schreckenberg traffic flow model based on the local occupation

  18. Modeling proteins, making scientists : an ethnography of pedagogy and visual cultures in contemporary structural biology

    E-Print Network [OSTI]

    Myers, Natasha

    2007-01-01

    This ethnography tracks visualization and pedagogy in the burgeoning field of structural biology. Structural biologists are a multidisciplinary group of researchers who produce models and animations of protein molecules ...

  19. 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 topological structures. Black-Right-Pointing-Pointer They show strong fluorescent emission bands in the solid state.

  20. 1 Intevep/2002/papers/FoamyOil-Pt2/nucleation_5-03.doc Modeling Foamy Oil Flow in Porous Media II

    E-Print Network [OSTI]

    Joseph, Daniel D.

    the assumption that the bubbles move with the oil. The main novel features of theory are an equilibrium equation1 Intevep/2002/papers/FoamyOil-Pt2/nucleation_5-03.doc Modeling Foamy Oil Flow in Porous Media II presented a model of the flow of foamy oil in porous media in situations in which the bubbles do

  1. CONTROL-ORIENTED MODELING OF A SOLID-OXIDE FUEL CELL STACK USING AN LPV MODEL STRUCTURE

    E-Print Network [OSTI]

    Sanandaji, Borhan M.

    CONTROL-ORIENTED MODELING OF A SOLID-OXIDE FUEL CELL STACK USING AN LPV MODEL STRUCTURE Borhan M. Sanandaji, Tyrone L. Vincent, Andrew Colclasure, and Robert J. Kee Colorado Fuel Cell Center Engineering dynamic model of a solid oxide fuel cell stack. Using a detailed physical model as a starting point, we

  2. Sigma models with off-shell N=(4,4) supersymmetry and noncommuting complex structures

    E-Print Network [OSTI]

    M. Goteman; U. Lindstrom; M. Rocek; Itai Ryb

    2010-05-02

    We describe the conditions for extra supersymmetry in N=(2,2) supersymmetric nonlinear sigma models written in terms of semichiral superfields. We find that some of these models have additional off-shell supersymmetry. The (4,4) supersymmetry introduces geometrical structures on the target-space which are conveniently described in terms of Yano f-structures and Magri-Morosi concomitants. On-shell, we relate the new structures to the known bi-hypercomplex structures.

  3. Modeling environmental effects on the size-structured energy flow through marine ecosystems. Part 1: The model

    E-Print Network [OSTI]

    Poggiale, Jean-Christophe

    Modeling environmental effects on the size-structured energy flow through marine ecosystems. Part 1 size-structured mathematical model of the energy flow through marine ecosystems, based on established the dynamic size-spectrum of marine ecosystems in term of energy con- tent per weight class as well as many

  4. Modeling Structural Changes in Market Demand and Supply

    E-Print Network [OSTI]

    Park, Beom Su

    2011-10-21

    Economic events may cause structural changes in markets. To know the effect of the economic event we should analyze the structural changes in the market demand and supply. The purpose of this dissertation is to analyze the ...

  5. Optimal standoff imaging using structured laser illumination and graphical models

    E-Print Network [OSTI]

    Hardy, Nicholas D. (Nicholas David)

    2014-01-01

    Structured illumination can be used to form images without using a lens or a detector array. A series of spatially-structured laser pulses is cast on the scene of interest, and a single-detector power measurement is made ...

  6. Microscale and mesoscale discrete models for dynamic fracture of structures built of brittle material

    E-Print Network [OSTI]

    Microscale and mesoscale discrete models for dynamic fracture of structures built of brittle are derived either at microscale with random distribution of material properties or at a mesoscale

  7. ES2A7 -Fluid Mechanics Example Classes Model Answers to Example Questions (Set II)

    E-Print Network [OSTI]

    Thomas, Peter J.

    of msvp = 2 -1 . Calculate the mean model wind tunnel speed if the model is made to 1/10 scale. Assume in a wind tunnel. The airspeed range to be investigated is at the docking end of its range, a maximum -=-=-= --- Question 4: Sliding Board #12;A board with an area slides down an inclined ramp as is schematically

  8. Studies of crack dynamics in clay soil II. A physically based model for

    E-Print Network [OSTI]

    Hoffmann, Heiko

    ; accepted 20 July 2004 Available online 23 August 2004 Abstract The temporal dynamics of soil structure are capable of treating water and solute transport within macro- pores and within the surrounding soil matrix, 1976; Gerke and van Genuchten, 1993; Jarvis, 1994). Assessing preferential flow requires information

  9. On a tensor-based finite element model for the analysis of shell structures

    E-Print Network [OSTI]

    Arciniega Aleman, Roman Augusto

    2006-04-12

    In the present study, we propose a computational model for the linear and nonlinear analysis of shell structures. We consider a tensor-based finite element formulation which describes the mathematical shell model in a ...

  10. Trees and beyond : exploiting and improving tree-structured graphical models

    E-Print Network [OSTI]

    Choi, Myung Jin, Ph. D. Massachusetts Institute of Technology

    2011-01-01

    Probabilistic models commonly assume that variables are independent of each other conditioned on a subset of other variables. Graphical models provide a powerful framework for encoding such conditional independence structure ...

  11. A Hidden Markov Chain Model for the Term Structure of Bond Credit Risk Spreads

    E-Print Network [OSTI]

    Thomas, L; Allen, David E; Morkel-Kingsbury, N

    1998-01-01

    This paper provides a Markov chain model for the term structure and credit risk spreads of bond processes. It allows dependency between the stochastic process modeling the interest rate and the Markov chain process describing ...

  12. Modeling Elasto-Plastic Behavior of Polycrystalline Grain Structure of Steels at Mesoscopic Level

    E-Print Network [OSTI]

    Cizelj, Leon

    Modeling Elasto-Plastic Behavior of Polycrystalline Grain Structure of Steels at Mesoscopic Level. The constitutive model of crystal grains utilizes anisotropic elasticity and crystal plasticity. Commercially be considered macroscopically homogeneous. Elastic and rate independent plastic deformation modes are considered

  13. Inclusive Search for Standard Model Higgs Boson Production in the WW Decay Channel using the CDF II Detector

    E-Print Network [OSTI]

    The CDF Collaboration; T. Aaltonen

    2010-02-17

    We present a search for standard model (SM) Higgs boson production using ppbar collision data at sqrt(s) = 1.96 TeV, collected with the CDF II detector and corresponding to an integrated luminosity of 4.8 fb-1. We search for Higgs bosons produced in all processes with a significant production rate and decaying to two W bosons. We find no evidence for SM Higgs boson production and place upper limits at the 95% confidence level on the SM production cross section (sigma(H)) for values of the Higgs boson mass (m_H) in the range from 110 to 200 GeV. These limits are the most stringent for m_H > 130 GeV and are 1.29 above the predicted value of sigma(H) for mH = 165 GeV.

  14. 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.

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

    Office of Scientific and Technical Information (OSTI)

    cosmic X-ray background spectrum at 20 keV. Our model predicts that the majority (90%) of luminous and bright CT AGNs (Lsub rest2-10keV > 10sup 44 erg ssup -1 or fsub...

  16. Pulsations of rapidly rotating stars: II. Realistic modelling for intermediate-mass stars

    E-Print Network [OSTI]

    Ouazzani, Rhita-Maria; Dupret, Marc-Antoine

    2015-01-01

    Very high precision seismic space missions such as CoRoT and Kepler provide the means for testing the modelling of transport processes in stellar interiors. For some stars, such as $\\delta$ Scuti $\\gamma$ Doradus and Be stars, for instance, the observed pulsation spectra are modified by rotation to such an extent that it prevents any fruitful interpretation. Our aim is to characterise acoustic pulsation spectra of realistic stellar models in order to be able to interpret asteroseismic data from such stars. The 2-dimensional oscillation code ACOR, which treats rotation in a non-perturbative manner, is used to study pulsation spectra of highly distorted evolved models of stars. 2D models of stars are obtained by a self-consistent method which distorts spherically averaged stellar models a posteriori, at any stage of evolution, and for any type of rotation law. Four types of modes are calculated in a very dense frequency spectrum, among which are island modes. The regularity of the island modes spectrum is confi...

  17. 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.

  18. A Coupled StructuralMagnetic Strain Model for Magnetostrictive Transducers

    E-Print Network [OSTI]

    for generation of strains in smart structure systems motivates the development of increasingly accurate motivated by the need for increased levels of adaptability in smart structure systems. In this paper, we, such transducer systems are capable of providing both actuation, characterized by magnetictoelastic energy trans

  19. Mixed Membership Models for Rank Data: Investigating Structure in Irish Voting Data

    E-Print Network [OSTI]

    Wolfe, Patrick J.

    the population. Thus, mixed membership models provide a method for model-based soft clustering of data. The mixed21 Mixed Membership Models for Rank Data: Investigating Structure in Irish Voting Data Isobel ........................................................................ 444 21.3.1 The Plackett-Luce Model for Rank Data ............................................ 445 21

  20. Validation of updated neutronic calculation models proposed for Atucha-II PHWR. Part II: Benchmark comparisons of PUMA core parameters with MCNP5 and improvements due to a simple cell heterogeneity correction

    SciTech Connect (OSTI)

    Grant, C. [Comision Nacional de Energia Atomica, Av del Libertador 8250, Buenos Aires 1429 (Argentina); Mollerach, R. [Nucleoelectrica Argentina S.A., Arribenos 3619, Buenos Aires 1429 (Argentina); Leszczynski, F.; Serra, O.; Marconi, J. [Comision Nacional de Energia Atomica, Av del Libertador 8250, Buenos Aires 1429 (Argentina); Fink, J. [Nucleoelectrica Argentina S.A., Arribenos 3619, Buenos Aires 1429 (Argentina)

    2006-07-01

    In 2005 the Argentine Government took the decision to complete the construction of the Atucha-II nuclear power plant, which has been progressing slowly during the last ten years. Atucha-II is a 745 MWe nuclear station moderated and cooled with heavy water, of German (Siemens) design located in Argentina. It has a pressure vessel design with 451 vertical coolant channels and the fuel assemblies (FA) are clusters of 37 natural UO{sub 2} rods with an active length of 530 cm. For the reactor physics area, a revision and update of reactor physics calculation methods and models was recently carried out covering cell, supercell (control rod) and core calculations. This paper presents benchmark comparisons of core parameters of a slightly idealized model of the Atucha-I core obtained with the PUMA reactor code with MCNP5. The Atucha-I core was selected because it is smaller, similar from a neutronic point of view, more symmetric than Atucha-II, and has some experimental data available. To validate the new models benchmark comparisons of k-effective, channel power and axial power distributions obtained with PUMA and MCNP5 have been performed. In addition, a simple cell heterogeneity correction recently introduced in PUMA is presented, which improves significantly the agreement of calculated channel powers with MCNP5. To complete the validation, the calculation of some of the critical configurations of the Atucha-I reactor measured during the experiments performed at first criticality is also presented. (authors)

  1. Modelling the mechanical interaction between flowing materials and retaining wire structures

    E-Print Network [OSTI]

    Gagliardini, Olivier

    Modelling the mechanical interaction between flowing materials and retaining wire structures Franc Sols Solides Structures, UJF-INPG-CNRS, Grenoble, France Received 10 March 2004; received in revised, design of structural elements may require analysing the mechanical interac- tion between a flowing

  2. Structural health monitoring with piezoelectric wafer active sensors predictive modeling and simulation

    E-Print Network [OSTI]

    Giurgiutiu, Victor

    Structural health monitoring with piezoelectric wafer active sensors predictive modeling of the state of the art in structural health monitoring with piezoelectric wafer active sensors and follows with conclusions and suggestions for further work Key Words: structural health monitoring, SHM, nondestructive

  3. FINITE WAVELET DOMAIN METHOD FOR EFFICIENT MODELING OF LAMB WAVE BASED STRUCTURAL HEALTH MONITORING

    E-Print Network [OSTI]

    Paris-Sud XI, Universit de

    FINITE WAVELET DOMAIN METHOD FOR EFFICIENT MODELING OF LAMB WAVE BASED STRUCTURAL HEALTH MONITORING of innovative Structural Health Monitoring (SHM) methods and systems. Of particular importance is the design European Workshop on Structural Health Monitoring July 8-11, 2014. La Cit, Nantes, France Copyright

  4. FINITE ELEMENT MODEL-BASED STRUCTURAL HEALTH MONITORING (SHM) SYSTEMS FOR COMPOSITE MATERIAL UNDER

    E-Print Network [OSTI]

    Paris-Sud XI, Universit de

    FINITE ELEMENT MODEL-BASED STRUCTURAL HEALTH MONITORING (SHM) SYSTEMS FOR COMPOSITE MATERIAL UNDER). To design a Structural Health Monitoring (SHM) system, it is important to understand phenomenologically Workshop on Structural Health Monitoring July 8-11, 2014. La Cit, Nantes, France Copyright Inria (2014

  5. Structural Context of Exons in Protein Domains: Implications for Protein Modelling and Design

    E-Print Network [OSTI]

    Moreira, Bruno Contreras

    Structural Context of Exons in Protein Domains: Implications for Protein Modelling and Design Bruno structures taken from the Protein Data Bank. A first analysis of this set of proteins shows that intron boundaries prefer to be in non-regular secondary structure elements, while avoiding a-helices and b

  6. Viscous boundary layers of radiation-dominated, relativistic jets. II. The free-streaming jet model

    E-Print Network [OSTI]

    Coughlin, Eric R

    2015-01-01

    We analyze the interaction of a radiation-dominated jet and its surroundings using the equations of radiation hydrodynamics in the viscous limit. In a previous paper we considered the two-stream scenario, which treats the jet and its surroundings as distinct media interacting through radiation viscous forces. Here we present an alternative boundary layer model, known as the free-streaming jet model -- where a narrow stream of fluid is injected into a static medium -- and present solutions where the flow is ultrarelativistic and the boundary layer is dominated by radiation. It is shown that these jets entrain material from their surroundings and that their cores have a lower density of scatterers and a harder spectrum of photons, leading to observational consequences for lines of sight that look "down the barrel of the jet." These jetted outflow models may be applicable to the jets produced during long gamma-ray bursts and super-Eddington phases of tidal disruption events.

  7. Random Forest-Based Protein Model Quality Assessment (RFMQA) Using Structural Features and Potential Energy

    E-Print Network [OSTI]

    Lee, Jooyoung

    Random Forest-Based Protein Model Quality Assessment (RFMQA) Using Structural Features and Potential Energy Terms Balachandran Manavalan, Juyong Lee, Jooyoung Lee* Center for In Silico Protein in protein structure prediction. In this study, we present the first application of random forest based model

  8. Cellulose Biodegradation Models; An Example of Cooperative Interactions in Structured Populations

    E-Print Network [OSTI]

    Miroshnikov, Alexey

    Cellulose Biodegradation Models; An Example of Cooperative Interactions in Structured Populations Pierre-Emmanuel Jabin Alexey Miroshnikov Robin Young Abstract We introduce various models for cellulose the structure of the cellulose chains and are allowed to depend on the phenotypical traits of the population

  9. A STRUCTURAL MODEL FOR ELECTRICITY PRICES RENE CARMONA, MICHAEL COULON, AND DANIEL SCHWARZ

    E-Print Network [OSTI]

    Carmona, Rene

    A STRUCTURAL MODEL FOR ELECTRICITY PRICES RENE CARMONA, MICHAEL COULON, AND DANIEL SCHWARZ Abstract. In this paper we propose a new and highly tractable structural approach to spot price modeling and derivative pricing in electricity markets, thus extending the growing branch of liter- ature which describes power

  10. Nonminimal Macroscopic Models of a Scalar Field Based on Microscopic Dynamics. II. Transport Equations

    E-Print Network [OSTI]

    Yu. G. Ignat'ev

    2015-04-14

    The article proposes generalizations of the macroscopic model of plasma of scalar charged particles to the cases of inter-particle interaction with multiple scalar fields and negative effective masses of these particles. The model is based on the microscopic dynamics of a particle at presence of scalar fields. The theory is managed to be generalized naturally having strictly reviewed a series of its key positions depending on a sign of particle masses. Thereby, it is possible to remove the artificial restriction contradicting the more fundamental principle of action functional additivity. Additionally, as a condition of internal consistency of the theory, particle effective mass function is found.

  11. Nonminimal Macroscopic Models of a Scalar Field Based on Microscopic Dynamics. II. Transport Equations

    E-Print Network [OSTI]

    Ignat'ev, Yu G

    2015-01-01

    The article proposes generalizations of the macroscopic model of plasma of scalar charged particles to the cases of inter-particle interaction with multiple scalar fields and negative effective masses of these particles. The model is based on the microscopic dynamics of a particle at presence of scalar fields. The theory is managed to be generalized naturally having strictly reviewed a series of its key positions depending on a sign of particle masses. Thereby, it is possible to remove the artificial restriction contradicting the more fundamental principle of action functional additivity. Additionally, as a condition of internal consistency of the theory, particle effective mass function is found.

  12. Quantum Structures of a Model-Universe: An Inconsistency with Everett Interpretation of Quantum Mechanics

    E-Print Network [OSTI]

    J. Jeknic-Dugic; M. Dugic; A. Francom

    2013-08-13

    We observe a Quantum Brownian Motion (QBM) Model Universe in conjunction with recently established Entanglement Relativity and Parallel Occurrence of Decoherence. The Parallel Occurrence of Decoherence establishes the simultaneous occurrence of decoherence for two mutually irreducible structures (decomposition into subsystems) of the total QBM model universe. First we find that Everett world branching for one structure excludes branching for the alternate structure and in order to reconcile this situation branching cannot be allowed for either of the structures considered. Second, we observe the non-existence of a third, "emergent structure", that could approximate both structures and also be allowed to branch. Ultimately we find unless world-branching requires additional criteria or conditions, or there is a privileged structure, that we provide a valid model that cannot be properly described by the Everett Interpretation of Quantum Mechanics.

  13. 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.

  14. Shape Memory Alloys --Part II: Modeling of Polycrystals Dimitris C. Lagoudas

    E-Print Network [OSTI]

    Popov, Peter

    Alloys (SMAs). Averaging micromechanics methods based on the self-consistent approximation are used models using numerical methods . . . . . . . . . . . . 34 5 Conclusions 36 List of Symbols T Temperature Tangent thermal modulii for a strain increment L0 Homogeneous tangent stiffness 0 Homogeneous tangent

  15. Edinburgh Research Explorer A rule-based kinetic model of RNA polymerase II C-terminal

    E-Print Network [OSTI]

    Millar, Andrew J.

    phosphorylation Citation for published version: Aitken, S, Alexander, RD & Beggs, JD 2013, 'A rule-based kinetic. Interface Stuart Aitken, Ross D. Alexander and Jean D. Beggs domain phosphorylation A rule-based kinetic.royalsocietypublishing.org Research Cite this article: Aitken S, Alexander RD, Beggs JD. 2013 A rule-based kinetic model of RNA

  16. The giant luminous arc Statistics. II. spherical lens models based on ROSAT HRI data

    E-Print Network [OSTI]

    Kohji Molikawa; Makoto Hattori; Jean-Paul Kneib; Kazuyuki Yamashita

    1999-09-10

    We present ROSAT HRI X-ray observations of all the galaxy clusters in the Le F\\`evre et al. arc survey sample in order to study the spatial distribution of the intra-cluster medium, and examine the expected number of giant luminous arcs for the sample using two spherically symmetric lens models constrained by our X-ray data.

  17. 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.

  18. 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.

  19. 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.

  20. Attachment working models and false recall: a category structure approach

    E-Print Network [OSTI]

    Wilson, Carol Leigh

    2009-06-02

    Two studies were conducted to test the central hypothesis that internal working models of attachment will influence false memory in a model-congruent pattern. Participants in both studies were first primed with a relationship-specific attachment...

  1. Modeling the structure of coal water slurry (CWS) sprays

    E-Print Network [OSTI]

    Prithiviraj, Manikandan

    1993-01-01

    This thesis describes a model of coal water slurry (CWS) sprays and presents new experimental data for CWS viscosities. The model is based on the aerodynamic theory of spray atomization which has been successfully used ...

  2. Discovering linguistic structures in speech : models and applications

    E-Print Network [OSTI]

    Lee, Chia-ying (Chia-ying Jackie)

    2014-01-01

    The ability to infer linguistic structures from noisy speech streams seems to be an innate human capability. However, reproducing the same ability in machines has remained a challenging task. In this thesis, we address ...

  3. Conditional Graphical Models for Protein Structural Motif Recognition

    E-Print Network [OSTI]

    Liu, Yan

    Determining protein structures is crucial to understanding the mechanisms of infection and designing drugs. However, the elucidation of protein folds by crystallographic experiments can be a bottleneck in the development ...

  4. Causes and explanations: A structural-model approach

    E-Print Network [OSTI]

    J.Y. Halpern; Judea Pearl

    2011-01-01

    J. Y. and J. Pearl (2000). Causes and expla- nations: AJ. Y. and J. Pearl (2001). Causes and explana- tions: AR-266-UAI June 2001 Causes and Explanations: A Structural-

  5. Spectral/hp Finite Element Models for Fluids and Structures

    E-Print Network [OSTI]

    Payette, Gregory

    2012-07-16

    for the numerical simulation of the fully geometrically nonlinear mechanical response of isotropic, laminated composite and functionally graded elastic shell structures. In addition, we also present a simple and efficient sparse global finite element coefficient...

  6. Multiscale Gyrokinetics for Rotating Tokamak Plasmas II: Reduced Models for Electron Dynamics

    E-Print Network [OSTI]

    Abel, I G

    2012-01-01

    In this paper, we extend the multiscale approch developed in [Abel et. al., Rep. Prog. Phys., in press] by exploiting the scale separation between ions and the electrons. The gyrokinetic equation is expanded in powers of the electron to ion mass ratio, which provides a rigorous method for deriving the reduced electron model. We prove that ion-scale electromagnetic turbulence cannot change the magnetic topology, and argue that to lowest order the magnetic field lies on fluctuating flux surfaces. These flux surfaces are used to construct magnetic coordinates, and in these coordinates a closed system of equations for the electron response to ion-scale turbulence is derived. All fast electron timescales have been eliminated from these equations. We also use these magnetic surfaces to construct transport equations for electrons and for electron heat in terms of the reduced electron model.

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

    SciTech Connect (OSTI)

    Fortini, O.M.; Fruehan, R.J. [US Steel Research & Technological Center, Monroeville, PA (United States)

    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.

  8. A wave-mechanical model of incoherent neutron scattering II. Role of the momentum transfer

    E-Print Network [OSTI]

    Frauenfelder, Hans; Fenimore, Paul W

    2015-01-01

    We recently introduced a wave-mechanical model for quasi-elastic neutron scattering (QENS) in proteins. We call the model ELM for "Energy Landscape Model". We postulate that the spectrum of the scattered neutrons consists of lines of natural width shifted from the center by fluctuations. ELM is based on two facts: Neutrons are wave packets; proteins have low-lying substates that form the free-energy landscape (FEL). Experiments suggest that the wave packets are a few hundred micrometers long. The interaction between the neutron and a proton in the protein takes place during the transit of the wave packet. The wave packet exerts the force $F(t) = dQ(t)/dt$ on the protein moiety, a part of the protein surrounding the struck proton. $Q(t)$ is the wave vector (momentum) transferred by the neutron wave packet to the proton during the transit. The ensuing energy is stored in the energy landscape and returned to the neutron as the wave packet exits. Kinetic energy thus is changed into potential energy and back. The ...

  9. Cloning Hubble Deep Fields II: Models for Evolution by Bright Galaxy Image Transformation

    E-Print Network [OSTI]

    Rychard J. Bouwens; Tom Broadhurst; Joseph Silk

    1998-10-29

    In a companion paper we outlined a methodology for generating parameter-free, model-independent ``no-evolution'' fields of faint galaxy images, demonstrating the need for significant evolution in the HDF at faint magnitudes. Here we incorporate evolution into our procedure, by transforming the input bright galaxy images with redshift, for comparison with the HDF at faint magnitudes. Pure luminosity evolution is explored assuming that galaxy surface brightness evolves uniformly, at a rate chosen to reproduce the I-band counts. This form of evolution exacerbates the size discrepancy identified by our no-evolution simulations, by increasing the area of a galaxy visible to a fixed isophote. Reasonable dwarf-augmented models are unable to generate the count excess invoking moderate rates of stellar evolution. A plausible fit to the counts and sizes is provided by `mass-conserving' density-evolution, consistent with small-scale hierarchical growth, where the product of disk area and space density is conserved with redshift. Here the increased surface brightness generated by stellar evolution is accomodated by the reduced average galaxy size, for a wide range of geometries. These models are useful for assessing the limitations of the HDF images, by calculating their rates of incompleteness and the degree of over-counting. Finally we demonstrate the potential for improvement in quantifying evolution at fainter magnitudes using the HST Advanced Camera, with its superior UV and optical performance.

  10. Hubble Space Telescope Observations of SV Cam: II. First Derivative Lightcurve Modelling using PHOENIX and ATLAS Model Atmospheres

    E-Print Network [OSTI]

    S. V. Jeffers; J. P. Aufdenberg; G. A. J. Hussain; A. Collier Cameron; V. R. Holzwarth

    2006-02-02

    The variation of the specific intensity across the stellar disc is essential input parameter in surface brightness reconstruction techniques such as Doppler imaging, where the relative intensity contributions of different surface elements are important in detecting starspots. We use PHOENIX and ATLAS model atmospheres to model lightcurves derived from high precision (S/N ~ 5000) HST data of the eclipsing binary SV Cam (F9V + K4V), where the variation of specific intensity across the stellar disc will determine the contact points of the binary system lightcurve. For the first time we use chi^2 comparison fits to the first derivative profiles to determine the best-fitting model atmosphere. We show the wavelength dependence of the limb darkening and that the first derivative profile is sensitive to the limb-darkening profile very close to the limb of the primary star. It is concluded that there is only a marginal difference (< 1sigma) between the chi^2 comparison fits of the two model atmospheres to the HST lightcurve at all wavelengths. The usefulness of the second derivative of the light-curve for measuring the sharpness of the primary's limb is investigated, but we find that the data are too noisy to permit a quantitative analysis.

  11. Isothermal stress relaxation in electroplated Cu films. II. Kinetic modeling Department of Aerospace Engineering and Engineering Mechanics, University of Texas, Austin, Texas

    E-Print Network [OSTI]

    Huang, Rui

    Isothermal stress relaxation in electroplated Cu films. II. Kinetic modeling Rui Huanga Department experimental results obtained from isothermal stress relaxation tests of electroplated Cu thin films-boundary and interface diffusivities in electroplated Cu films, which pro- vides a useful method to evaluate

  12. Terrestrial carbon cycle & introduction to box modeling.2/15 & 2/17 Chemistry of Earth's oceans II2/10

    E-Print Network [OSTI]

    Terrestrial carbon cycle & introduction to box modeling.2/15 & 2/17 Chemistry of Earth's oceans II2 - stratospheric chemistry2/1 Chemistry of Earth's atmosphere I - review of chemical kinetics. HW #1 handed out to be discussed include chemistry of the solar nebula, accretion of the Earth and terrestrial planets, estimates

  13. Degenerate Higgs bosons decays to ${\\gamma\\gamma}$ and ${Z\\gamma}$ in the type II seesaw Model

    E-Print Network [OSTI]

    Chabab, M; Rahili, L

    2014-01-01

    Using the most recent results of CMS and ATLAS, we study the Higgs decays to $\\gamma\\gamma$ and $Z\\gamma$ in the scenario where the two CP even Higgs predicted by the type II seesaw model (HTM) are close to mass degenerate with a mass near $125$ GeV. We analyse the effects of the Higgs potential parameters constrained by the full set of perturbative unitarity, boundedness from below (BFB) as well as from precision electroweak measurements on these decay modes. Our analysis demonstrates that the observed excess in the diphoton Higgs decay channel can be interpreted in our scenario within a delineated region controlled by $\\lambda_{1}$ and $\\lambda_{4}$ coupling. We also find a deviation in the Higgs decay to $Z\\gamma$ with respect to the Standard Model prediction and the largest enhancement is found for a ratio $R_{Z\\gamma}$ of the order $1.6$. Furthermore we show that consistency with current ATLAS data on the diphoton decay channel favours a light doubly charged Higgs with mass in the range $92 - 180$~GeV. F...

  14. Internal structure and deformation of an unstable crystalline rock mass above Randa (Switzerland): Part II --Three-dimensional deformation patterns

    E-Print Network [OSTI]

    Eberhardt, Erik

    Internal structure and deformation of an unstable crystalline rock mass above Randa (Switzerland of Technology, ETH Hoenggerberg, Zürich, Switzerland b Institute of Geophysics, Swiss Federal Institute of Technology, ETH Hoenggerberg, Zürich, Switzerland a b s t r a c ta r t i c l e i n f o Article history

  15. 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 differences among the title complexes indicate the importance of N-donor chelating ligands for the creation of molecular architectures. {yields} The thermal and fluorescence properties of title complexes have also been reported.

  16. A wave-mechanical model of incoherent neutron scattering II. Role of the momentum transfer

    E-Print Network [OSTI]

    Hans Frauenfelder; Robert D. Young; Paul W. Fenimore

    2015-08-20

    We recently introduced a wave-mechanical model for quasi-elastic neutron scattering (QENS) in proteins. We call the model ELM for "Energy Landscape Model". We postulate that the spectrum of the scattered neutrons consists of lines of natural width shifted from the center by fluctuations. ELM is based on two facts: Neutrons are wave packets; proteins have low-lying substates that form the free-energy landscape (FEL). Experiments suggest that the wave packets are a few hundred micrometers long. The interaction between the neutron and a proton in the protein takes place during the transit of the wave packet. The wave packet exerts the force $F(t) = dQ(t)/dt$ on the protein moiety, a part of the protein surrounding the struck proton. $Q(t)$ is the wave vector (momentum) transferred by the neutron wave packet to the proton during the transit. The ensuing energy is stored in the energy landscape and returned to the neutron as the wave packet exits. Kinetic energy thus is changed into potential energy and back. The interaction energy is proportional to $Q$, not to $Q^2$. To develop and check the ELM, we use published work on dehydrated proteins after reversing improper normalizations. In such proteins only vibrations are active and the effects caused by the neutron momentum can be studied undisturbed by external fluctuations. ELM has predictive power. For example it quantitatively predicts the observed inelastic incoherent fraction $S(Q, T)$ over a broad range of temperature and momentum $Q$ with one coefficient if $S(0, T)$ is known.

  17. Chiral Algebras of (0,2) Sigma Models: Beyond Perturbation Theory - II

    E-Print Network [OSTI]

    Meng-Chwan Tan; Junya Yagi

    2008-05-12

    We extend our analysis in [arXiv:0801.4782] and show that the chiral algebras of (0,2) sigma models are totally trivialized by worldsheet instantons for all complete flag manifolds of compact semisimple Lie groups. Consequently, supersymmetry is spontaneously broken. Our results verify Stolz's idea that there are no harmonic spinors on the loop spaces of these flag manifolds. Moreover, they also imply that the kernels of certain twisted Dirac operators on these spaces will be empty under a "quantum" deformation of their geometries.

  18. Cold flow model for the H-Coal reactor. Part II. Data correlations

    SciTech Connect (OSTI)

    Vasalos, I.A.; Rundell, D.N.; Bild, E.M.; Tatterson, D.F.

    1980-01-01

    Experiments at ambient temperatures with extrudates of desulfurization catalyst fluidized with mixtures of nitrogen and coal char/kerosene slurries are used to simulate the fluid dynamics of the H-Coal reactor at actual operating conditions. Data from these studies presented in Part I are used to establish the validity of a model giving the volume fraction occupied by the gas, the slurry, and the catalyst phase. The importance of bubble terminal velocity and solids holdup in the gas wake volume in explaining bed contraction is discussed.

  19. Hydrodynamic Models of Line-Driven Accretion Disk Winds II: Adiabatic Winds from Nonisothermal Disks

    E-Print Network [OSTI]

    Nicolas Antonio Pereyra; Timothy R. Kallman; John M. Blondin

    2000-11-03

    We present here numerical hydrodynamic simulations of line-driven accretion disk winds in cataclysmic variable systems. We calculate wind mass-loss rate, terminal velocities, and line profiles for CIV (1550 A) for various viewing angles. The models are 2.5-dimensional, include an energy balance condition, and calculate the radiation field as a function of position near an optically thick accretion disk. The model results show that centrifugal forces produce collisions of streamlines in the disk wind which in turn generate an enhanced density region, underlining the necessity of two dimensional calculations where these forces may be represented. For disk luminosity Ldisk = Lsun, white dwarf mass Mwd = 0.6 Msun, and white dwarf radii Rwd = 0.01 Rsun, we obtain a wind mass-loss rate of dMwind/dt = 8.0E-12 Msun/yr, and a terminal velocity of ~3000 km/s. The line profiles we obtain are consistent with observations in their general form, in particular in the maximum absorption at roughly half the terminal velocity for the blue-shifted component, in the magnitudes of the wind velocities implied by the absorption components, in the FWHM of the emission components, and in the strong dependence in inclination angle.

  20. Hydrodynamic Models of Line-Driven Accretion Disk Winds II Adiabatic Winds from Nonisothermal Disks

    E-Print Network [OSTI]

    Pereyra, N A; Blondin, J M; Pereyra, Nicolas Antonio; Kallman, Timothy R.; Blondin, John M.

    2000-01-01

    We present here numerical hydrodynamic simulations of line-driven accretion disk winds in cataclysmic variable systems. We calculate wind mass-loss rate, terminal velocities, and line profiles for CIV (1550 A) for various viewing angles. The models are 2.5-dimensional, include an energy balance condition, and calculate the radiation field as a function of position near an optically thick accretion disk. The model results show that centrifugal forces produce collisions of streamlines in the disk wind which in turn generate an enhanced density region, underlining the necessity of two dimensional calculations where these forces may be represented. For disk luminosity Ldisk = Lsun, white dwarf mass Mwd = 0.6 Msun, and white dwarf radii Rwd = 0.01 Rsun, we obtain a wind mass-loss rate of dMwind/dt = 8.0E-12 Msun/yr, and a terminal velocity of ~3000 km/s. The line profiles we obtain are consistent with observations in their general form, in particular in the maximum absorption at roughly half the terminal velocity ...

  1. 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.

  2. Modeling of an Inductive Adder Kicker Pulser for Darht-II

    E-Print Network [OSTI]

    Wang, L; Cook, E G

    2000-01-01

    An all solid-state kicker pulser for a high current induction accelerator (the Dual-Axis Radiographic Hydrodynamic Test facility DARHT-2) has been designed and fabricated. This kicker pulser uses multiple solid state modulators stacked in an inductive-adder configuration. Each modulator is comprised of multiple metal-oxide-semiconductor field-effect transistors (MOSFETs) which quickly switch the energy storage capacitors across a magnetic induction core. Metglas is used as the core material to minimize loss. Voltage from each modulator is inductively added by a voltage summing stalk and delivered to a 50 ohm output cable. A lumped element circuit model of the inductive adder has been developed to optimize the performance of the pulser. Results for several stalk geometries will be compared with experimental data.

  3. Low Mach Number Modeling of Type Ia Supernovae. II. Energy Evolution

    E-Print Network [OSTI]

    A. S. Almgren; J. B. Bell; C. A. Rendleman; M. Zingale

    2006-06-21

    The convective period leading up to a Type Ia supernova (SN Ia) explosion is characterized by very low Mach number flows, requiring hydrodynamical methods well-suited to long-time integration. We continue the development of the low Mach number equation set for stellar scale flows by incorporating the effects of heat release due to external sources. Low Mach number hydrodynamics equations with a time-dependent background state are derived, and a numerical method based on the approximate projection formalism is presented. We demonstrate through validation with a fully compressible hydrodynamics code that this low Mach number model accurately captures the expansion of the stellar atmosphere as well as the local dynamics due to external heat sources. This algorithm provides the basis for an efficient simulation tool for studying the ignition of SNe Ia.

  4. A MODEL FOR PHYLOGENETIC INFERENCE USING STRUCTURAL AND CHEMICAL COVARIATES

    E-Print Network [OSTI]

    Naylor, Gavin

    in DNA sequence data was homogeneous across different classes of base pairs. DNA sequences for eight among all genes. A stochastic model of rate variation based on the interaction of the covariates. These results confirm that there are classes of base pairs that evolve differently, and suggest that models

  5. 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.

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

    SciTech Connect (OSTI)

    Heng, Kevin; Mendona, Joo 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.

  7. A Model of Electrodiffusion and Osmotic Water Flow and its Energetic Structure

    E-Print Network [OSTI]

    Ciocan-Fontanine, Ionut

    A Model of Electrodiffusion and Osmotic Water Flow and its Energetic Structure Yoichiro Moria 60612, U.S.A. Abstract We introduce a model for ionic electrodiffusion and osmotic water flow through are dissipated through viscous, electrodiffusive and osmotic flows. We discuss limiting models when certain

  8. Anisotropic damage modelling of biaxial behaviour and rupture of concrete structures

    E-Print Network [OSTI]

    Boyer, Edmond

    Anisotropic damage modelling of biaxial behaviour and rupture of concrete structures Ragueneau F with damage induced anisotropy modelling for concrete-like materials. A thermodynamics based constitutive relationship is presented coupling anisotropic damage and elasticity. The biaxial behaviour of such a model

  9. Relation Between Structure, Function, and Imaging in a Three-Dimensional Model of the Lung

    E-Print Network [OSTI]

    Lutchen, Kenneth

    Relation Between Structure, Function, and Imaging in a Three-Dimensional Model of the Lung NORA T morphometric mod- els to predict function relations in the lung. These models, however, are not anatomically explicit. We have advanced a three-dimensional airway tree model to relate dynamic lung function

  10. Structural Informatics, Modeling, and Design with an Open-Source Molecular Software Library (MSL)

    E-Print Network [OSTI]

    Senes, Alessandro

    Structural Informatics, Modeling, and Design with an Open-Source Molecular Software Library (MSL for the design, modeling, and analysis of macromolecules. Among the main features supported by the library coordinates (for modeling) and multiple amino acid identities at the same backbone position (for design

  11. CU-CAS-02-08 CENTER FOR AEROSPACE STRUCTURES Volumetric Constraint Models

    E-Print Network [OSTI]

    Felippa, Carlos A.

    CU-CAS-02-08 CENTER FOR AEROSPACE STRUCTURES Volumetric Constraint Models for Anisotropic Elastic 429 BOULDER, COLORADO 80309 #12;Volumetric Constraint Models for Anisotropic Elastic Solids Carlos A. Conclusion 5 #12;Volumetric Constraint Models for Anisotropic Elastic Solids Carlos A. Felippa and Eugenio O

  12. A polymer model with long-range interactions: analysis and applications to the chromatin structure

    E-Print Network [OSTI]

    Holcman, David

    A polymer model with long-range interactions: analysis and applications to the chromatin structure consists of the DNA and its hierarchy of interact- ing molecules that can be modeled as a complex polymer. To describe the chromatin dynamic, we develop and analyze here a polymer model that accounts for long range

  13. Bachelor Thesis Modeling the interface of oxide hetero-structures

    E-Print Network [OSTI]

    Pfeifer, Holger

    composition at the SrTiO3-YBa2Cu2O7- La0.67Ca0.33MnO3 (Superconductor-Ferromagnet ) and LaSrAlO4-LaNiO3-LaAlO3 structures have been shown to have interesting properties including magnetism, superconductivity, metal

  14. Proposed database model and file structures for arthropod collection management

    E-Print Network [OSTI]

    Miller, Scott

    the context of a single data management system. The value of this linkage is that it permits developers who. In some mainframe based database management systems, it is possible to define repeating subsets of information as part of a single database file structure. However, few personal computer-based systems have

  15. Modeling Segregation and Grain Structure Development in Equiaxed

    E-Print Network [OSTI]

    Beckermann, Christoph

    grain and at the scale of a casting. The need for much additional researchis emphasized. INTRODUCTION The as-solidified structure of most statically and continuously cast metal alloys features both columnar, improved feed- ing to compensate for shrinkage and less hot cracking, improved surface proper- ties

  16. 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.

  17. Photon storage in Lambda-type optically dense atomic media. II. Free-space model

    E-Print Network [OSTI]

    Alexey V. Gorshkov; Axel Andre; Mikhail D. Lukin; Anders S. Sorensen

    2007-09-08

    In a recent paper [Gorshkov et al., Phys. Rev. Lett. 98, 123601 (2007)], we presented a universal physical picture for describing a wide range of techniques for storage and retrieval of photon wave packets in Lambda-type atomic media in free space, including the adiabatic reduction of the photon group velocity, pulse-propagation control via off-resonant Raman techniques, and photon-echo based techniques. This universal picture produced an optimal control strategy for photon storage and retrieval applicable to all approaches and yielded identical maximum efficiencies for all of them. In the present paper, we present the full details of this analysis as well some of its extensions, including the discussion of the effects of non-degeneracy of the two lower levels of the Lambda system. The analysis in the present paper is based on the intuition obtained from the study of photon storage in the cavity model in the preceding paper [Gorshkov et al., Phys. Rev. A 76, 033804 (2007)].

  18. Nuclear Reaction Rate Uncertainties and Astrophysical Modeling. II. Carbon Yields from Low-mass Giants

    E-Print Network [OSTI]

    F. Herwig; Sam M. Austin; John C. Lattanzio

    2005-11-14

    Calculations that demonstrate the influence of three key nuclear reaction rates on the evolution of Asymptotic Giant Branch stars have been carried out. We study the case of a star with an initial mass of 2Msun and a metallicity of Z=0.01, somewhat less than the solar metallicity. The dredge-up of nuclear processed material from the interior of the star, and the yield predictions for carbon, are sensitive to the rate of the N14(p,gamma)O15 and triple-alpha reactions. These reactions dominate the H- and He-burning shells of stars in this late evolutionary phase. Published uncertainty estimates for each of these two rates propagated through stellar evolution calculations cause uncertainties in carbon enrichment and yield predictions of about a factor of two. The other important He-burning reaction C12(alpha,gamma)O16, although associated with the largest uncertainty in our study, does not have a significant influence on the abundance evolution compared to other modelling uncertainties. This finding remains valid when the entire evolution from the main-sequence to the tip of the AGB is considered. We discuss the experimental sources of the rate uncertainties addressed here, and give some outlook for future work.

  19. 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.

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

    E-Print Network [OSTI]

    Wen-Sheng Xu; Karl F. Freed

    2015-06-26

    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 $\\phi$ or temperature $T$ is high, but opposes self-assembly when both $\\phi$ and $T$ are sufficiently low. This allows us to identify a boundary line in the $\\phi$-$T$ 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.

  1. Computational tools for modeling and measuring chromosome structure

    E-Print Network [OSTI]

    Ross, Brian Christopher

    2012-01-01

    DNA conformation within cells has many important biological implications, but there are challenges both in modeling DNA due to the need for specialized techniques, and experimentally since tracing out in vivo conformations ...

  2. 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.

  3. This Text Has the Scent of Starbucks: A Laplacian Structured Sparsity Model for

    E-Print Network [OSTI]

    Murphy, Robert F.

    This Text Has the Scent of Starbucks: A Laplacian Structured Sparsity Model for Computational. To do this, we collected customer re- views from Starbucks, Dunkin' Donuts, and other coffee shops

  4. Longitudinal Data Analysis Using Multilevel Linear Modeling (MLM): Fitting an Optimal Variance-Covariance Structure

    E-Print Network [OSTI]

    Lee, Yuan-Hsuan

    2011-10-21

    This dissertation focuses on issues related to fitting an optimal variance-covariance structure in multilevel linear modeling framework with two Monte Carlo simulation studies. In the first study, the author evaluated the ...

  5. Visual Tracking via Adaptive Structural Local Sparse Appearance Model Dalian University of Technology

    E-Print Network [OSTI]

    Yang, Ming-Hsuan

    Visual Tracking via Adaptive Structural Local Sparse Appearance Model Xu Jia Dalian University of Technology jiaxu1986@mail.dlut.edu.cn Huchuan Lu Dalian University of Technology lhchuan@dlut.edu.cn Ming

  6. THE EMERGENT STRUCTURE OF THE DROSOPHILA WING A Dynamic Model Generator

    E-Print Network [OSTI]

    Abate, Alessandro

    THE EMERGENT STRUCTURE OF THE DROSOPHILA WING A Dynamic Model Generator Alberto Silletti Department packing; 2. then, given a movie (a sequence of frames) of the fly wing, correlate the networks generated

  7. Stochastic 3D Modeling of the GDL Structure in PEMFCs Based on Thin Section Detection

    E-Print Network [OSTI]

    Schmidt, Volker

    Stochastic 3D Modeling of the GDL Structure in PEMFCs Based on Thin Section Detection Ralf layer GDL in proton exchange membrane fuel cells PEMFCs based on tools from stochastic geometry. The GDL

  8. CEE 812 Structural Engineering Seminar Series Modeling seismic isolation systems for critical

    E-Print Network [OSTI]

    Kamat, Vineet R.

    hazards. At much smaller scales, seismic qualification criteria for telecommunications equipment involvesCEE 812 Structural Engineering Seminar Series Modeling seismic isolation systems for critical operations. The use of seismic isolation in the protection of these facilities is predicated upon

  9. 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.

  10. DAMAGE DETECTION BASED ON STRUCTURAL RESPONSE TO TEMPERATURE CHANGES AND MODEL UPDATING

    E-Print Network [OSTI]

    Boyer, Edmond

    DAMAGE DETECTION BASED ON STRUCTURAL RESPONSE TO TEMPERATURE CHANGES AND MODEL UPDATING Marian The paper proposes use of measured structural response to temperature loads for purposes of damage identification. As opposed to the most common approaches, which rely on suppressing temperature effects in damage

  11. Structure functions of the 2d O(n) non-linear sigma models

    E-Print Network [OSTI]

    Janos Balog; Peter Weisz

    2004-09-08

    We investigate structure functions in the 2-dimensional (asymptotically free) non-linear O(n) sigma-models using the non-perturbative S-matrix bootstrap program. In particular the exact small (Bjorken) x behavior is derived. Structure functions in the special case of the n=3 model are accurately computed over the whole x range for $-q^2/M^2functions in the 1/n approximation are also presented.

  12. A structured performance modelling formalism Stephen Gilmore1

    E-Print Network [OSTI]

    Gilmore, Stephen

    ]). The combination of stochastic Petri nets with queueing networks in particular has been a source of inspiration's Dynamic Queueing Networks [12]. An extension of (non-stochastic) Petri nets which provides modelling language for labelled stochas- tic Petri nets. Viewed in another way, the net is used to provide

  13. Structural model for the Al72Ni20Co8 decagonal quasicrystals National Renewable Energy Laboratory, Golden, Colorado 80401

    E-Print Network [OSTI]

    Pennycook, Steve

    Structural model for the Al72Ni20Co8 decagonal quasicrystals Yanfa Yan National Renewable Energy, Oak Ridge, Tennessee 37831 Received 15 February 2000 We propose a structure model for the Al72Ni20Co8 structural models have been proposed for de- cagonal quasicrystals based upon x-ray and neutron diffrac- tion

  14. 3D radiative transfer simulations of Eta Carinae's inner colliding winds - II: Ionization structure of helium at periastron

    E-Print Network [OSTI]

    Clementel, Nicola; Kruip, Chael J H; Paardekooper, Jan-Pieter

    2015-01-01

    Spectral observations of the massive colliding wind binary Eta Carinae show phase-dependent variations, in intensity and velocity, of numerous helium emission and absorption lines throughout the entire 5.54-year orbit. Approaching periastron, the 3D structure of the wind-wind interaction region (WWIR) gets highly distorted due to the eccentric ($e \\sim 0.9$) binary orbit. The secondary star ($\\eta_{\\mathrm{B}}$) at these phases is located deep within the primary's dense wind photosphere. The combination of these effects is thought to be the cause of the particularly interesting features observed in the helium lines at periastron. We perform 3D radiative transfer simulations of $\\eta$ Car's interacting winds at periastron. Using the SimpleX radiative transfer algorithm, we post-process output from 3D smoothed particle hydrodynamic simulations of the inner 150 au of the $\\eta$ Car system for two different primary star mass-loss rates ($\\dot{M}_{\\eta_{\\mathrm{A}}}$). Using previous results from simulations at ap...

  15. Modelling the Structure and Dynamics of Science Using Books

    E-Print Network [OSTI]

    Ginda, Michael; Borner, Katy

    2015-01-01

    Scientific research is a major driving force in a knowledge based economy. Income, health and wellbeing depend on scientific progress. The better we understand the inner workings of the scientific enterprise, the better we can prompt, manage, steer, and utilize scientific progress. Diverse indicators and approaches exist to evaluate and monitor research activities, from calculating the reputation of a researcher, institution, or country to analyzing and visualizing global brain circulation. However, there are very few predictive models of science that are used by key decision makers in academia, industry, or government interested to improve the quality and impact of scholarly efforts. We present a novel 'bibliographic bibliometric' analysis which we apply to a large collection of books relevant for the modelling of science. We explain the data collection together with the results of the data analyses and visualizations. In the final section we discuss how the analysis of books that describe different modellin...

  16. 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.

  17. 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 particular, the interfacial structure of embedded nanoscale precipitates will be evaluated by electronic- and atomic-scale modeling methods, and the efficiency of the validated interfaces for trapping point defects will next be evaluated by atomic-scale modeling (e.g., determining the sink strength of the precipitates), addressing key questions related to the optimal interface characteristics to attract point defects and enhance their recombination. Kinetic models will also be developed to simulate microstructural evolution of the nanoscale features and irradiation produced defect clusters, and compared with observed microstructural changes.

  18. Nucleosynthesis simulations for the production of the p-nuclei $^{\\text{92}}$Mo and $^{\\text{94}}$Mo in a Supernova type II model

    E-Print Network [OSTI]

    Gbel, Kathrin; Koloczek, Alexander; Pignatari, Marco; Reifarth, Ren; Schach, Ren; Sonnabend, Kerstin

    2015-01-01

    We present a nucleosynthesis sensitivity study for the $\\gamma$-process in a Supernova type II model within the NuGrid research platform. The simulations aimed at identifying the relevant local production and destruction rates for the p-nuclei of molybdenum and at determining the sensitivity of the final abundances to these rates. We show that local destruction rates strongly determine the abundance of $^{92}$Mo and $^{94}$Mo, and quantify the impact.

  19. Discovering Block-Structured Process Models From Event Logs -A Constructive Approach

    E-Print Network [OSTI]

    van der Aalst, Wil

    Discovering Block-Structured Process Models From Event Logs - A Constructive Approach S University of Technology, P.O. Box 513, NL-5600 MB, Eindhoven, The Netherlands Abstract Process discovery is the problem of, given a log of observed behaviour, finding a process model that `best' describes

  20. Senescence and antibiotic resistance in an age-structured population model

    E-Print Network [OSTI]

    Gedeon, Tomas

    and other interventions that focus on reducing the transmission of antimicrobial-resistant bacteria betweenSenescence and antibiotic resistance in an age-structured population model Patrick De Leenheer Jack the growing problem of antibiotic resistance of microbial populations. Here we investigate a model

  1. Behavior-Based Methods for Modeling and Structuring Control of Social Robots

    E-Print Network [OSTI]

    Mataric, Maja J.

    -to-end validation of social theories that deal with self-referential notions and require validation. A centralBehavior-Based Methods for Modeling and Structuring Control of Social Robots Dylan A. Shell social biological systems. A working robotic imple- mentation based on a biologically plausible model

  2. Filament-Level Modeling of Aramid-Based High-Performance Structural Materials

    E-Print Network [OSTI]

    Grujicic, Mica

    Filament-Level Modeling of Aramid-Based High-Performance Structural Materials M. Grujicic, W/ filaments. These fibers can be considered as prototypes for advanced high strength/high-stiffness fibers to be most affected by the presence of sheet stacking faults. Keywords filament-level modeling, Kevlar

  3. Identification of Factors Causing Heterogeneous Within-Herd Variance Components Using a Structural Model for Variances

    E-Print Network [OSTI]

    Yandell, Brian S.

    be computationally feasible on a na- tional basis. For this study, a structural log-linear model for sire models for genetic evaluation of dairy cattle assume that genetic and residual components of variance and conformation traits, which can reduce accuracy of selection and cause biases in the proportions of breeding

  4. A SURVEY OF COMMODITY MARKETS AND STRUCTURAL MODELS FOR ELECTRICITY PRICES

    E-Print Network [OSTI]

    Carmona, Rene

    A SURVEY OF COMMODITY MARKETS AND STRUCTURAL MODELS FOR ELECTRICITY PRICES RENE CARMONA AND MICHAEL and the methods which have been proposed to handle them in spot and forward price models. We devote special focus on the important role of other energy prices and fundamental factors in setting the power price

  5. Characterization of Interfacial Structure in PEFCs: Water Storage and Contact Resistance Model

    E-Print Network [OSTI]

    Mench, Matthew M.

    Characterization of Interfacial Structure in PEFCs: Water Storage and Contact Resistance Model PEFC . The model utilizes experimentally measured surface profile data as input. Results indicate that the uncompressed surface morphology of mating materials, the elasticity of PEFC components, and the local

  6. An Empirical Study on Statistical Disambiguation of Japanese Dependency Structures Using a Lexically Sensitive Language Model

    E-Print Network [OSTI]

    Shirai, Kiyoaki

    : The language model used in a statistical parser should have probabilistically well-founded se- mantics, which simultaneously1 . In this context, we newly designed a framework of statistical language modeling taking all) and (Collins, 1997) due to the lack of modularity of statistical types. 2Although syntactic structure R

  7. An Efficient Genetic Algorithm for Predicting Protein Tertiary Structures in the 2D HP Model

    E-Print Network [OSTI]

    Istrail, Sorin

    , predicting its tertiary structure is known as the protein folding problem. This problem has been widely genetic algo- rithm for the protein folding problem under the HP model in the two-dimensional square Genetic Algorithm, Protein Folding Problem, 2D HP Model 1. INTRODUCTION Amino acids are the building

  8. 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)

  9. An Analytic Linear Accelerator Source Model for Monte Carlo dose calculations. II. Model Utilization in a GPU-based Monte Carlo Package and Automatic Source Commissioning

    E-Print Network [OSTI]

    Tian, Zhen; Li, Yongbao; Shi, Feng; Jiang, Steve B; Jia, Xun

    2015-01-01

    We recently built an analytical source model for GPU-based MC dose engine. In this paper, we present a sampling strategy to efficiently utilize this source model in GPU-based dose calculation. Our source model was based on a concept of phase-space-ring (PSR). This ring structure makes it effective to account for beam rotational symmetry, but not suitable for dose calculations due to rectangular jaw settings. Hence, we first convert PSR source model to its phase-space let (PSL) representation. Then in dose calculation, different types of sub-sources were separately sampled. Source sampling and particle transport were iterated. So that the particles being sampled and transported simultaneously are of same type and close in energy to alleviate GPU thread divergence. We also present an automatic commissioning approach to adjust the model for a good representation of a clinical linear accelerator . Weighting factors were introduced to adjust relative weights of PSRs, determined by solving a quadratic minimization ...

  10. 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 provides the opportunity to design compounds with tailored properties. Black-Right-Pointing-Pointer Structural changes in the secondary building units are induced by metal features.

  11. Complete Structural Model of Escherichia coli RNA Polymerase from a Hybrid Approach

    SciTech Connect (OSTI)

    Opalka, N.; Brown, J; Lane, W; Twist, K; Landick, R; Asturias, F; Darst, S

    2010-01-01

    The Escherichia coli transcription system is the best characterized from a biochemical and genetic point of view and has served as a model system. Nevertheless, a molecular understanding of the details of E. coli transcription and its regulation, and therefore its full exploitation as a model system, has been hampered by the absence of high-resolution structural information on E. coli RNA polymerase (RNAP). We use a combination of approaches, including high-resolution X-ray crystallography, ab initio structural prediction, homology modeling, and single-particle cryo-electron microscopy, to generate complete atomic models of E. coli core RNAP and an E. coli RNAP ternary elongation complex. The detailed and comprehensive structural descriptions can be used to help interpret previous biochemical and genetic data in a new light and provide a structural framework for designing experiments to understand the function of the E. coli lineage-specific insertions and their role in the E. coli transcription program. Transcription, or the synthesis of RNA from DNA, is one of the most important processes in the cell. The central enzyme of transcription is the DNA-dependent RNA polymerase (RNAP), a large, macromolecular assembly consisting of at least five subunits. Historically, much of our fundamental information on the process of transcription has come from genetic and biochemical studies of RNAP from the model bacterium Escherichia coli. More recently, major breakthroughs in our understanding of the mechanism of action of RNAP have come from high resolution crystal structures of various bacterial, archaebacterial, and eukaryotic enzymes. However, all of our high-resolution bacterial RNAP structures are of enzymes from the thermophiles Thermus aquaticus or T. thermophilus, organisms with poorly characterized transcription systems. It has thus far proven impossible to obtain a high-resolution structure of E. coli RNAP, which has made it difficult to relate the large collection of genetic and biochemical data on RNAP function directly to the available structural information. Here, we used a combination of approaches - high-resolution X-ray crystallography of E. coli RNAP fragments, ab initio structure prediction, homology modeling, and single-particle cryo-electron microscopy - to generate complete atomic models of E. coli RNAP. Our detailed and comprehensive structural models provide the heretofore missing structural framework for understanding the function of the highly characterized E. coli RNAP.

  12. Inherent structure of a molten salt Randall A. La Violettea)

    E-Print Network [OSTI]

    Stillinger, Frank

    ; accepted 14 February 2000 We calculated the inherent structure of a model melt of zinc II bromide over the ions that corresponds to zinc II bromide (ZnBr2). The ZnCl2 melt has been much more thor- oughly

  13. A lattice gas model of II{VI(001) semiconductor M. Biehl 1;2 , M. Ahr 1 , W. Kinzel 1 , M. Sokolowski 2;3 and T. Volkmann 1

    E-Print Network [OSTI]

    Biehl, Michael

    {VI(001) semiconductor surfaces. Important properties of this class of materials are represented by e#11 parameters are chosen to represent certain properties of metal terminated II{ VI(001) semiconductor surfacesA lattice gas model of II{VI(001) semiconductor surfaces M. Biehl 1;2 , M. Ahr 1 , W. Kinzel 1 , M

  14. 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.

  15. Iterative model building, structure refinement and density modification with the PHENIX AutoBuild wizard

    SciTech Connect (OSTI)

    Terwilliger, Thomas C., E-mail: terwilliger@lanl.gov [Los Alamos National Laboratory, Mailstop M888, Los Alamos, NM 87545 (United States); Grosse-Kunstleve, Ralf W.; Afonine, Pavel V.; Moriarty, Nigel W.; Zwart, Peter H. [Lawrence Berkeley National Laboratory, One Cyclotron Road, Building 64R0121, Berkeley, CA 94720 (United States); Hung, Li-Wei [Los Alamos National Laboratory, Mailstop M888, Los Alamos, NM 87545 (United States); Read, Randy J. [Department of Haematology, University of Cambridge, Cambridge CB2 0XY (United Kingdom); Adams, Paul D., E-mail: terwilliger@lanl.gov [Lawrence Berkeley National Laboratory, One Cyclotron Road, Building 64R0121, Berkeley, CA 94720 (United States); Los Alamos National Laboratory, Mailstop M888, Los Alamos, NM 87545 (United States)

    2008-01-01

    The highly automated PHENIX AutoBuild wizard is described. The procedure can be applied equally well to phases derived from isomorphous/anomalous and molecular-replacement methods. The PHENIX AutoBuild wizard is a highly automated tool for iterative model building, structure refinement and density modification using RESOLVE model building, RESOLVE statistical density modification and phenix.refine structure refinement. Recent advances in the AutoBuild wizard and phenix.refine include automated detection and application of NCS from models as they are built, extensive model-completion algorithms and automated solvent-molecule picking. Model-completion algorithms in the AutoBuild wizard include loop building, crossovers between chains in different models of a structure and side-chain optimization. The AutoBuild wizard has been applied to a set of 48 structures at resolutions ranging from 1.1 to 3.2 , resulting in a mean R factor of 0.24 and a mean free R factor of 0.29. The R factor of the final model is dependent on the quality of the starting electron density and is relatively independent of resolution.

  16. Iterative model-building, structure refinement, and density modification with the PHENIX AutoBuild Wizard

    SciTech Connect (OSTI)

    Los Alamos National Laboratory, Mailstop M888, Los Alamos, NM 87545, USA; Lawrence Berkeley National Laboratory, One Cyclotron Road, Building 64R0121, Berkeley, CA 94720, USA; Department of Haematology, University of Cambridge, Cambridge CB2 0XY, England; Terwilliger, Thomas; Terwilliger, T.C.; Grosse-Kunstleve, Ralf Wilhelm; Afonine, P.V.; Moriarty, N.W.; Zwart, P.H.; Hung, L.-W.; Read, R.J.; Adams, P.D.

    2007-04-29

    The PHENIX AutoBuild Wizard is a highly automated tool for iterative model-building, structure refinement and density modification using RESOLVE or TEXTAL model-building, RESOLVE statistical density modification, and phenix.refine structure refinement. Recent advances in the AutoBuild Wizard and phenix.refine include automated detection and application of NCS from models as they are built, extensive model completion algorithms, and automated solvent molecule picking. Model completion algorithms in the AutoBuild Wizard include loop-building, crossovers between chains in different models of a structure, and side-chain optimization. The AutoBuild Wizard has been applied to a set of 48 structures at resolutions ranging from 1.1 {angstrom} to 3.2 {angstrom}, resulting in a mean R-factor of 0.24 and a mean free R factor of 0.29. The R-factor of the final model is dependent on the quality of the starting electron density, and relatively independent of resolution.

  17. Folding Proteins with Both Alpha and Beta Structures in a Reduced Model

    E-Print Network [OSTI]

    Nan-yow Chen

    2006-07-17

    A reduced model, which can fold both helix and sheet structures, is proposed to study the problem of protein folding. The goal of this model is to find an unbiased effective potential that has included the effects of water and at the same time can predict the three dimensional structure of a protein with a given sequence in reasonable time. For this purpose, rather than focusing on the real folding dynamics or full structural details at the atomic scale, we adopt the Monte Carlo method and the coarse-grained representation of the protein in which both side-chains and the backbones are replaced by suitable geometrical objects in consistent with the known structure. On top of the coarse-grained representation, our effective potential can be developed. Two new interactions, the dipole-dipole interactions and the local hydrophobic interactions, are introduced and are shown to be as crucial as the hydrogen bonds for forming the secondary structures. In particular, for the first time, we demonstrate that the resulting reduced model can successfully fold proteins with both helix and sheet structures without using any biased potential. Further analyses show that this model can also fold other proteins in reasonable accuracy and thus provides a promising starting point for the problem of protein folding.

  18. Stellar and Gaseous Disk Structures in Cosmological Galaxy Equilibrium Models

    E-Print Network [OSTI]

    Rathaus, Ben

    2015-01-01

    We present "radially-resolved-equilibrium-models" for the growth of stellar and gaseous disks in cosmologically accreting massive halos. Our focus is on objects that evolve to redshifts $z\\sim 2$. We solve the time-dependent equations that govern the radially dependent star-formation rates, inflows and outflows from and to the inter- and circum-galactic medium, and inward radial gas flows within the disks. The stellar and gaseous disks reach equilibrium configurations on dynamical time scales much shorter than variations in the cosmological dark matter halo growth and baryonic accretions rates. We show analytically that mass and global angular momentum conservation naturally give rise to exponential gas and stellar disks over many radial length scales. The gaseous disks are more extended as set by the condition Toomre $Q<1$ for star-formation. The disks rapidly become baryon dominated. For massive, $5\\times 10^{12}M_\\odot$ halos at redshift $z=2$, we reproduced the typical observed star-formation rates of ...

  19. Multidiscipline Modeling in Materials and Structures Multi-physics modeling and simulations of reactive melt infiltration process used

    E-Print Network [OSTI]

    Grujicic, Mica

    of reactive melt infiltration process used in fabrication of ceramic-matrix composites (CMCs) Mica Grujicic in fabrication of ceramic-matrix composites (CMCs)", Multidiscipline Modeling in Materials and Structures, Vol used in fabrication of ceramic-matrix composites (CMCs) Mica Grujicic, Rohan Galgalikar, S. Ramaswami

  20. Vibration-based health monitoring and model refinement of civil engineering structures

    SciTech Connect (OSTI)

    Farrar, C.R.; Doebling, S.W.

    1997-10-01

    Damage or fault detection, as determined by changes in the dynamic properties of structures, is a subject that has received considerable attention in the technical literature beginning approximately 30 years ago. The basic idea is that changes in the structure`s properties, primarily stiffness, will alter the dynamic properties of the structure such as resonant frequencies and mode shapes, and properties derived from these quantities such as modal-based flexibility. Recently, this technology has been investigated for applications to health monitoring of large civil engineering structures. This presentation will discuss such a study undertaken by engineers from New Mexico Sate University, Sandia National Laboratory and Los Alamos National Laboratory. Experimental modal analyses were performed in an undamaged interstate highway bridge and immediately after four successively more severe damage cases were inflicted in the main girder of the structure. Results of these tests provide insight into the abilities of modal-based damage ID methods to identify damage and the current limitations of this technology. Closely related topics that will be discussed are the use of modal properties to validate computer models of the structure, the use of these computer models in the damage detection process, and the general lack of experimental investigation of large civil engineering structures.

  1. EASY-II: a system for modelling of n, d, p, {\\gamma} and {\\alpha} activation and transmutation processes

    E-Print Network [OSTI]

    Sublet, Jean-Christophe; Morgan, Guy; Koning, Arjan; Rochman, Dimitri

    2013-01-01

    EASY-II is designed as a functional replacement for the previous European Activation System, EASY-2010. It has extended nuclear data and new software, FISPACT-II, written in object-style Fortran to provide new capabilities for predictions of activation, transmutation, depletion and burnup. The new FISPACT-II code has allowed us to implement many more features in terms of energy range, up to GeV; incident particles: alpha, gamma, proton, deuteron and neutron; and neutron physics: self-shielding effects, temperature dependence, pathways analysis, sensitivity and error estimation using covariance data. These capabilities cover most application needs: nuclear fission and fusion, accelerator physics, isotope production, waste management and many more. In parallel, the maturity of modern general-purpose libraries such as TENDL-2012 encompassing thousands of target nuclides, the evolution of the ENDF format and the capabilities of the latest generation of processing codes PREPRO-2012, NJOY2012 and CALENDF-2010 have ...

  2. Some thoughts on the use of InSAR data to constrain models of surface deformation: Noise structure and data

    E-Print Network [OSTI]

    Simons, Mark

    Some thoughts on the use of InSAR data to constrain models of surface deformation: Noise structure models of surface deformation: Noise structure and data downsampling, Geochem. Geophys. Geosyst., 6, Q of data points. Here we estimate the actual covariance structure of noise in InSAR data. We compare

  3. 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)

  4. 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 conceptual models (e.g., geology, boundary flux, and recharge).

  5. Structure of phosphorus clusters using simulated annealing. II. P9, P1 0, P1 1, anions P2 4, P2 10, P3 11, and cations P+ n to n=11

    E-Print Network [OSTI]

    Structure of phosphorus clusters using simulated annealing. II. P9, P1 0, P1 1, anions P2 4, P2 10, P3 11, and cations P+ n to n=11 R. O. Jones and G. Seifert Citation: The Journal of Chemical Physics Jahn­Teller coupling in the tetrahedral 2 E ground states of P+ 4, As+ 4, and Sb+ 4 J. Chem. Phys. 93

  6. The D1-173 amino acid is a structural determinant of the critical interaction between D1-Tyr161 (TyrZ) and D1-His190 in Photosystem II

    E-Print Network [OSTI]

    TyrZ Proline The main cofactors of Photosystem II (PSII) are borne by the D1 and D2 subunits are located upstream of the -helix bearing TyrZ and between the two -helices bearing TyrZ and its hydrogen substitution in PsbA2-PSII versus PsbA3-PSII is shown to be the main structural determinant of the previously

  7. Model Close Match as a Criterion for Structured Model Comparison and Its Robust Statistical Tests

    E-Print Network [OSTI]

    Li, Libo; Bentler, Peter M

    2006-01-01

    Model Selection. Manuscript. Curran, P. J. , Bollen, K. A. ,316. Bollen, K. A. , & Curran, P. J. (2006). Latent Curveare given by Bollen and Curran (2006), Byrne (2006), Hays,

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

    SciTech Connect (OSTI)

    Kliem, Bernhard; Trk, 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 Dmoulin 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.

  9. The structure of the free energy surface of coarse-grained off-lattice protein models

    E-Print Network [OSTI]

    E. Akturk; H. Arkin Olgar; T. Celik

    2007-03-23

    We have performed multicanonical simulations of hydrophobic-hydrophilic heteropolymers with a simple effective, coarse-grained off-lattice model to study the structure and the topology of the energy surface. The multicanonical method samples the whole rugged energy landscape, in particular the low-energy part, and enables one to better understand the critical behaviors and visualize the folding pathways of the considered protein model.

  10. Dynamic model failure tests of dam structures Dalian University of Technology, Dalian 116024, China

    E-Print Network [OSTI]

    Spencer Jr., Billie F.

    index for the safety assessment of concrete dams and is predicted through dynamic model failure tests INTRODUCTION A great number of high dams will be built in highly seismic areas, the safety evaluation 116024, China ABSTRACT: For the earthquake safety evaluation of dam structures, it is desirable to extend

  11. Modelling Bulk Density According to Structure Development: Toward an Indicator of Microstructure Development in Ferralsols.

    E-Print Network [OSTI]

    Paris-Sud XI, Universit de

    Modelling Bulk Density According to Structure Development: Toward an Indicator of Microstructure the microaggregates with a small contribution of large pores resulting from root development and macrofaunal activity.25 g cm-3 among the 108 samples studied. Visual assessment of BESI showed that soil material

  12. Optimization of the structural Gabor functions in a homogeneous velocity model

    E-Print Network [OSTI]

    Cerveny, Vlastislav

    Optimization of the structural Gabor functions in a homogeneous velocity model for a zero-o#11;set functions should be optimized, and the Gabor functions should form a frame. We present a simple attempt functions and the space{wavenumber lattice of their central points are optimized analytically

  13. On 3D modeling of seismic wave propagation via a structured ...

    E-Print Network [OSTI]

    2011-07-27

    In many problems following the discretization of linear par- tial differential ... ods to mitigate its nonlinear nature. The Helmholtz- .... based on certain sparse matrix techniques and structured ma- ..... tain power of 2. .... Upper left: partial SEAM velocity model; upper right: 7.5Hz time-harmonic wavefield with quality factor Q =.

  14. Modeling water column structure and suspended particulate matter on the Middle Atlantic continental shelf

    E-Print Network [OSTI]

    Chang, Grace C.

    that contributed to the evolution of observed thermal structure and resuspension of particulate matter during resuspension processes. It is concluded that wave-current bottom shear stress was clearly the most important process for sediment resuspension during and following both hurricanes. Discrepancies between modeled

  15. Hybrid Car-Parrinello/Molecular Mechanics Modelling of Transition Metal Complexes: Structure, Dynamics and Reactivity

    E-Print Network [OSTI]

    Guidoni, Leonardo

    Hybrid Car-Parrinello/Molecular Mechanics Modelling of Transition Metal Complexes: Structure). We have recently developed a QM/MM extension of a Car-Parrinello scheme [5]. These hybrid Car functional theory embedded in a classical force field description. The power of such a combined Car

  16. Structuring Measurements for Modeling and the Deployment of Industrial Wireless Networks

    E-Print Network [OSTI]

    Zilic, Zeljko

    . Replacing wired units with wireless sensor network (WSN) nodes offers more flexibility, and ultimately coverage during its deployment. Wireless networking devices are inherently power-limited, which limits1 Structuring Measurements for Modeling and the Deployment of Industrial Wireless Networks Rong

  17. STRUCTURAL DAMAGE CLASSIFICATION COMPARISON USING SUPPORT VECTOR MACHINE AND BAYESIAN MODEL SELECTION

    E-Print Network [OSTI]

    Boyer, Edmond

    STRUCTURAL DAMAGE CLASSIFICATION COMPARISON USING SUPPORT VECTOR MACHINE AND BAYESIAN MODEL, CA, USA 92093-0085 mdtodd@ucsd.edu ABSTRACT Since all damage identification strategies inevitably in the decision-making process of damage detection, classification, and prognosis, which employs training data (or

  18. Multi-scale modelling of III-nitrides: from dislocations to the electronic structure

    E-Print Network [OSTI]

    Holec, David

    level modelling for the case of the critical thickness of thin epitaxial layers, and covers some issues of simulating the electronic structure of III-nitride alloys by means of the first principle methods. The first part of this work discusses several...

  19. Predicting Protein Folds with Structural Repeats Using a Chain Graph Model

    E-Print Network [OSTI]

    Carbonell, Jaime

    Predicting Protein Folds with Structural Repeats Using a Chain Graph Model Yan Liu yanliu, Carnegie Mellon University, Pittsburgh, PA 15213 USA Abstract Protein fold recognition is a key step to to accurately identify protein folds aris- ing from typical spatial arrangements of well-defined secondary

  20. Folding Trp-Cage to NMR Resolution Native Structure Using a Coarse-Grained Protein Model

    E-Print Network [OSTI]

    Buldyrev, Sergey

    Folding Trp-Cage to NMR Resolution Native Structure Using a Coarse-Grained Protein Model Feng Ding molecular dynamics folding simulations of a small 20-residue protein--Trp-cage--from a fully extended is not necessary to reach the native state of a protein. Our results also suggest that the success of folding Trp

  1. Finite element modeling of long-term fluid-structure interaction problems in geological media

    SciTech Connect (OSTI)

    Anderson, C.A.

    1980-01-01

    A model is developed to predict long-term thermal creep and creep rupture in geological structures under multiaxial stress states and under elevated temperature conditions. An example of the method is given showing the behavior of the crust and mantle while undergoing intrusion by a low density diaper. (ACR)

  2. Pictures: A simple structured graphics model Sigbjorn Finne and Simon Peyton Jones,

    E-Print Network [OSTI]

    Jones, Simon Peyton

    Pictures: A simple structured graphics model Sigbjorn Finne and Simon Peyton Jones, Department, or pictures, are represented as values that functions can manipu­ late and inspect to create new values. Complete pictures are constructed by repeatedly composing such picture values together using picture com

  3. VERTICALLY INHOMOGENEOUS MODELS OF THE UPPER CRUSTAL STRUCTURE IN THE WEST-BOHEMIAN SEISMOACTIVE

    E-Print Network [OSTI]

    Cerveny, Vlastislav

    VERTICALLY INHOMOGENEOUS MODELS OF THE UPPER CRUSTAL STRUCTURE IN THE WEST-BOHEMIAN SEISMOACTIVE in the year 2000, three profiles traversed the region of earthquake swarms in West- Bohemia/Vogtland. The shots were also recorded at the permanent stations of the local seismic networks. The travel times of P

  4. Structuring Risk in E-Government Development Projects Using a Causal Model Abdullah Al-Shehab

    E-Print Network [OSTI]

    Winstanley, Graham

    Structuring Risk in E-Government Development Projects Using a Causal Model Abdullah Al-Shehab 1 projects is minimal compared with traditional Information System (IS) development projects. The success projects, and this research uses a similar approach applied in E-Gov development projects. This experiment

  5. Relative energetics and structural properties of zirconia using a self-consistent tight-binding model

    E-Print Network [OSTI]

    Paxton, Anthony T.

    Relative energetics and structural properties of zirconia using a self-consistent tight We describe an empirical, self-consistent, orthogonal tight-binding model for zirconia, which allows orders the zero temperature energies of all zirconia polymorphs. The Zr-O matrix elements

  6. Discrimination of Near-Native Protein Structures From Misfolded Models by Empirical Free Energy Functions

    E-Print Network [OSTI]

    Vajda, Sandor

    Discrimination of Near-Native Protein Structures From Misfolded Models by Empirical Free Energy University, Boston, Massachusetts ABSTRACT Free energy potentials, combining molecular mechanics of discrimination that in- clude the correlation coefficient between RMSD and free energy, and a new measure labeled

  7. A conceptual model for the origin of fault damage zone structures in high-porosity sandstone

    E-Print Network [OSTI]

    Cowie, Patience

    A conceptual model for the origin of fault damage zone structures in high-porosity sandstone Zoe K-porosity sandstones. Damage zone deformation has been particularly well constrained for two 4-km-long normal faults formed in the Navajo Sandstone of central Utah, USA. For these faults the width of the damage zone

  8. On the Phase Structure of the Schwinger Model with Wilson Fermions

    E-Print Network [OSTI]

    H. Gausterer; C. B. Lang

    1993-11-19

    We study the phase structure of the massive one flavour lattice Schwinger model on the basis of the finite size scaling behaviour of the partition function zeroes. At $\\beta = 0$ we observe and discuss a possible discrepancy with results obtained by a different method.

  9. Structural parameters The analytical model proposed here can explain high fracture

    E-Print Network [OSTI]

    Barthelat, Francois

    Structural parameters The analytical model proposed here can explain high fracture toughness, P.J., et al., Engineering Fracture Mechanics, 2007. 74: p. 19281941. 4. Ritchie, R.O., et al Tensile strength Fracture toughness Composite properties E max S )~( ~ aJ III. Fracture toughness

  10. 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-IR 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. Comparing different structures, we find that steady-state gain can only be realized by an efficient extraction process, which prevents an accumulation of electrons in continuum states, thatmoremake the available scattering pathways through the quantum dot active region too fast to sustain inversion.less

  11. 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).

  12. 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.

  13. 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)

  14. Bifurcation structures and transient chaos in a four-dimensional Chua model

    E-Print Network [OSTI]

    Anderson Hoff; Denilson T. da Silva; Cesar Manchein; Holokx A. Albuquerque

    2013-12-06

    A four-dimensional four-parameter Chua model with cubic nonlinearity is studied applying numerical continuation and numerical solutions methods. Regarding numerical solution methods, its dynamics is characterized on Lyapunov and isoperiodic diagrams and regarding numerical continuation method, the bifurcation curves are obtained. Combining both methods the bifurcation structures of the model were obtained with the possibility to describe the {\\it shrimp}-shaped domains and their endoskeletons. We study the effect of a parameter that controls the dimension of the system leading the model to present transient chaos with its corresponding basin of attraction being riddled.

  15. Scanning tunneling microscopy studies on the structure and stability of model catalysts

    E-Print Network [OSTI]

    Yang, Fan

    2009-05-15

    , especially under CO oxidation conditions, and 2) synthesizing and characterizing a series of alloy model catalysts for future model catalytic studies. In our study, Au clusters supported on TiO 2 (110) have been used to model supported Au catalysts. Our... STM studies in UHV reveal surface structures of TiO 2 (110) and show undercoordinated Ti cations play a critical role in the nucleation and stabilization of Au clusters on TiO 2 (110). Exposing the TiO 2 (110) surface to water vapor causes...

  16. Macroscale modeling and mesoscale observations of plasma density structures in the polar cap

    SciTech Connect (OSTI)

    Basu, S. [Phillips Lab., Hanscom Air Force Base, MA (United States)] [Phillips Lab., Hanscom Air Force Base, MA (United States); Basu, S. [National Science Foundation, Arlington, VA (United States)] [National Science Foundation, Arlington, VA (United States); Sojka, J.J. [Utah State Univ., Logan, UT (United States)] [and others] [Utah State Univ., Logan, UT (United States); and others

    1995-04-15

    The seasonal and UT variation of mesoscale structures (10 km - 100 m) in the central polar cap has been obtained from an analysis of 250-MHz intensity scintillation observations made at Thule, Greenland. It has been established earlier that mesoscale structures causing scintillations of satellite signals may develop at the edges of macroscale structures (several hundred km) such as discrete polar cap plasma density enhancements or patches through the gradient drift instability process. As such, the authors examined the seasonal and UT variation of polar cap patches simulated by using the USU Time Dependent Ionospheric Model (TDIM) under conditions of southward B{sub z}. A fairly remarkable similarity is found between the scintillation observations and the model predictions of patch occurrence. For instance, both the patch and scintillation occurrences are minimized during the winter solstice (northern hemisphere) between 0800-1200 UT while also having their largest seasonal intensity between 2000-2400 UT. Little UT dependence of patches and scintillations is seen at equinox with high intensity being observed throughout the day, while during local summer the intensity of macroscale patches and mesoscale irregularities are found to be a minimum at all UT. These results indicate that macroscale features in the polar cap are routinely associated with plasma instabilities giving rise to smaller scale structures and that the specific patch formation mechanism assumed in the simulation is consistent with the observations. This ability to bridge between macroscale modeling and mesoscale observations provides a natural framework for the modeling of mesoscale structures themselves. This mesoscale modeling, in turn, can be utilized in a variety of radar and communication systems applications in the polar region. 25 refs., 3 figs.

  17. 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.

  18. Introducing Improved Structural Properties and Salt Dependence into a Coarse-Grained Model of DNA

    E-Print Network [OSTI]

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

    2015-05-19

    We introduce an extended version of oxDNA, a coarse-grained model of 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$^+$]=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.

  19. 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.

  20. An examination of the construct validity of predictors of productive and counterproductive job performance using structural equation modeling

    E-Print Network [OSTI]

    Tice, Julie Anne Goodwin

    1996-01-01

    This research used structural equation modeling to test the construct validity of measures I I ion, and work of four global constructs: trait socialization, self-concept, organizational socialization' concept. Using measurement model procedures...

  1. 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.

  2. The large-scale structure of semantic networks: statistical analyses and a model for semantic growth

    E-Print Network [OSTI]

    Mark Steyvers; Joshua B. Tenenbaum

    2001-10-01

    We present statistical analyses of the large-scale structure of three types of semantic networks: word associations, WordNet, and Roget's thesaurus. We show that they have a small-world structure, characterized by sparse connectivity, short average path-lengths between words, and strong local clustering. In addition, the distributions of the number of connections follow power laws that indicate a scale-free pattern of connectivity, with most nodes having relatively few connections joined together through a small number of hubs with many connections. These regularities have also been found in certain other complex natural networks, such as the world wide web, but they are not consistent with many conventional models of semantic organization, based on inheritance hierarchies, arbitrarily structured networks, or high-dimensional vector spaces. We propose that these structures reflect the mechanisms by which semantic networks grow. We describe a simple model for semantic growth, in which each new word or concept is connected to an existing network by differentiating the connectivity pattern of an existing node. This model generates appropriate small-world statistics and power-law connectivity distributions, and also suggests one possible mechanistic basis for the effects of learning history variables (age-of-acquisition, usage frequency) on behavioral performance in semantic processing tasks.

  3. Breaking Cosmological Degeneracies in Galaxy Cluster Surveys with a Physical Model of Cluster Structure

    E-Print Network [OSTI]

    Joshua D. Younger; Zoltan Haiman; Greg L. Bryan; Sheng Wang

    2006-12-22

    Forthcoming large galaxy cluster surveys will yield tight constraints on cosmological models. It has been shown that in an idealized survey, containing > 10,000 clusters, statistical errors on dark energy and other cosmological parameters will be at the percent level. It has also been shown that through "self-calibration", parameters describing the mass-observable relation and cosmology can be simultaneously determined, though at a loss in accuracy by about an order of magnitude. Here we examine the utility of an alternative approach of self-calibration, in which a parametrized ab-initio physical model is used to compute cluster structure and the resulting mass-observable relations. As an example, we use a modified-entropy ("pre-heating") model of the intracluster medium, with the history and magnitude of entropy injection as unknown input parameters. Using a Fisher matrix approach, we evaluate the expected simultaneous statistical errors on cosmological and cluster model parameters. We study two types of surveys, in which a comparable number of clusters are identified either through their X-ray emission or through their integrated Sunyaev-Zel'dovich (SZ) effect. We find that compared to a phenomenological parametrization of the mass-observable relation, using our physical model yields significantly tighter constraints in both surveys, and offers substantially improved synergy when the two surveys are combined. These results suggest that parametrized physical models of cluster structure will be useful when extracting cosmological constraints from SZ and X-ray cluster surveys. (abridged)

  4. Random vibration sensitivity studies of modeling uncertainties in the NIF structures

    SciTech Connect (OSTI)

    Swensen, E.A.; Farrar, C.R. [Los Alamos National Lab., NM (United States); Barron, A.A. [Stanford Univ., CA (United States). Dept. of Civil Engineering; Cornwell, P. [Rose-Hulman Inst. of Tech., Terre Haute, IN (United States). Mechanical Engineering Dept.

    1996-12-31

    The National Ignition Facility is a laser fusion project that will provide an above-ground experimental capability for nuclear weapons effects simulation. This facility will achieve fusion ignition utilizing solid-state lasers as the energy driver. The facility will cover an estimated 33,400 m{sup 2} at an average height of 5--6 stories. Within this complex, a number of beam transport structures will be houses that will deliver the laser beams to the target area within a 50 {micro}m ms radius of the target center. The beam transport structures are approximately 23 m long and reach approximately heights of 2--3 stories. Low-level ambient random vibrations are one of the primary concerns currently controlling the design of these structures. Low level ambient vibrations, 10{sup {minus}10} g{sup 2}/Hz over a frequency range of 1 to 200 Hz, are assumed to be present during all facility operations. Each structure described in this paper will be required to achieve and maintain 0.6 {micro}rad ms laser beam pointing stability for a minimum of 2 hours under these vibration levels. To date, finite element (FE) analysis has been performed on a number of the beam transport structures. Certain assumptions have to be made regarding structural uncertainties in the FE models. These uncertainties consist of damping values for concrete and steel, compliance within bolted and welded joints, and assumptions regarding the phase coherence of ground motion components. In this paper, the influence of these structural uncertainties on the predicted pointing stability of the beam line transport structures as determined by random vibration analysis will be discussed.

  5. Scaling between Structural Relaxation and Particle Caging in a Model Colloidal Gel

    E-Print Network [OSTI]

    Cristiano De Michele; Emanuela Del Gado; Dino Leporini

    2010-09-08

    In polymers melts and supercooled liquids, the glassy dynamics is characterized by the rattling of monomers or particles in the cage formed by their neighbors. Recently, a direct correlation in such systems, described by a universal scaling form, has been established between the rattling amplitude and the structural relaxation time. In this paper we analyze the glassy dynamics emerging from the formation of a persistent network in a model colloidal gel at very low density. The structural relaxation time of the gel network is compared with the mean squared displacement at short times, corresponding to the localization length associated to the presence of energetic bonds. Interestingly, we find that the same type of scaling as for the dense glassy systems holds. Our findings well elucidate the strong coupling between the cooperative rearrangements of the gel network and the single particle localization in the structure. Our results further indicate that the scaling captures indeed fundamental physical elements of glassy dynamics.

  6. Numerical modeling of roll structures in mesoscale vortexes over the Black Sea

    E-Print Network [OSTI]

    Iarova, D A

    2014-01-01

    This paper is a case study of horizontal atmospheric rolls that formed over the Black Sea on 16 August 2007. The rolls were discovered in WRF modeling results for a mesoscale cyclone that originated over the sea on 15 August 2007. The roll formation mechanisms, such as Rayleigh-Benard convective instability, dynamic instability, advection and stretching of vertical velocity field inhomogeneities, are considered. It is shown that indeed convective instability played an important role in the roll formation but dynamic instability did not occur. In order to distinguish other possible mechanisms of the roll formation numerical experiments were performed. In these experiments sea surface temperature in the initial conditions was decreased in order to prevent convective instability. Even though convective instability was suppressed roll-like structures still appeared in the modeling results, although their height and circulation velocity were smaller than in the control run. It was found that these structures were ...

  7. 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.

  8. Macroscale modeling and mesoscale observations of plasma density structures in the polar cap

    SciTech Connect (OSTI)

    Basu, S.; Basu, S.; Sojka, J.J.; Schunk, R.W.; MacKenzie, E.

    1995-04-15

    The seasonal and UT variation of mesoscale structures (10 km - 100 m) in the central polar cap has been obtained from an analysis of 250-MHz intensity scintillation observations made at Thule, Greenland. It has been established earlier that mesoscale structures causing scintillations of satellite signals may develop at the edges of macroscale structures (several hundred km) such as discrete polar cap plasma density enhancements or patches through the gradient drift instability process. As such, the authrs examined the seasonal and UT variation of polar cap patches simulated by using the USU Time Dependent Ionospheric Model (TDIM) under conditions of southward B(sub z). A fairly remarkable similarity is found between the scintillation observations and the model predictions of patch occurrence. For instance, both the patch and scintillation occurrences are minimized during the winter solstice (northern hemisphere) between 0800-1200 UT while also having their largest seasonal intensity between 2000-2400 UT. Little UT dependence of patches and scintillations is seen at equinox with high intensity being observed throughout the day, while during local summer the intensity of macroscale patches and mesoscale irregularities are found to be a minimum at all UT. These results indicate that macroscale features in the polar cap are routinely associated with plasma instabilities giving rise to smaller scale structures and that the specific patch formation mechanism assumed in the simulation is consistent with the observations.

  9. Structural Models and Endogeneity in Corporate Finance: The Link Between Managerial Ownership and Corporate Performance

    E-Print Network [OSTI]

    Coles, Jeffrey L.; Lemmon, Michael L.; Meschke, Felix

    2012-01-01

    Jeffrey L. Coles Arizona State University (ASU) - Finance Department Michael L. Lemmon University of Utah - Department of Finance Felix Meschke University of Kansas - Finance Area This version: April 14, 2011 Paper citation: Jeffrey L.... Coles, Michael L. Lemmon, J. Felix Meschke, Structural models and endogeneity in corporate finance: The link between managerial ownership and corporate performance, Journal of Financial Economics, Volume 103, Issue 1, January 2012, Pages 149-168, ISSN...

  10. Homology Model for Oncostatin M Based on NMR Structural Data Douglas Kitchen,, Ross C. Hoffman,|, Franklin J. Moy, and Robert Powers*,

    E-Print Network [OSTI]

    Powers, Robert

    Homology Model for Oncostatin M Based on NMR Structural Data Douglas Kitchen,, Ross C. Hoffman-ray structure, creating homology models may prove to be the most efficient means of providing structural data model for OM was determined from the X-ray structures of human growth hormone (hGH), LIF, and G

  11. A new chemo-evolutionary population synthesis model for early-type galaxies. II: Observations and Results

    E-Print Network [OSTI]

    A. Vazdekis; R. F. Peletier; J. E. Beckman; E. Casuso

    1997-01-08

    We present here the results of applying a new chemo-evolutionary stellar population model developed by ourselves in a previous paper (Vazdekis et al. 1996) to new high quality observational data of the nuclear regions of two representative elliptical galaxies and the bulge of the Sombrero galaxy. Here we fit in detail about 20 absorption lines and 6 optical and near-infrared colors following two approaches: fitting a single-age single-metallicity model and fitting our full chemical evolutionary model. We find that all of the iron lines are weaker than the best fitting models predict, indicating that the iron-abundance is anomalous and deficient. We also find that the Ca_I index at 4227 A is much lower than predicted by the models. We can obtain good fits for all the other lines and observed colors with models of old and metal-rich stellar populations, and can show that the observed radial gradients are due to metallicity decreasing outward. We find that good fits are obtained both with fully evolutionary models and with single-age single-metallicity models. This is due to the fact that in the evolutionary model more than 80% of stars form with in 1.5 Gyr after the formation of the galaxies. The fact that slightly better fits are obtained with evolutionary models indicates these galaxies contain a small spread in metallicity.

  12. Inherent structure of a molten salt Randall A. La Violette a) and Joanne L. Budzien b)

    E-Print Network [OSTI]

    Stillinger, Frank

    of the interactions between the ions that corresponds to zinc #II# bromide (ZnBr 2 ) . The ZnCl 2 melt has been much 1999; accepted 14 February 2000# 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

  13. Tidal Downsizing Model. III. Planets from sub-Earths to Brown Dwarfs: structure and metallicity preferences

    E-Print Network [OSTI]

    Nayakshin, Sergei

    2015-01-01

    We present improved population synthesis calculations in the context of the Tidal Downsizing (TD) hypothesis for planet formation. Our models provide natural explanations and/or quantitative match to exoplanet observations in the following categories: (i) most abundant planets being super-Earths; (ii) cores more massive than $\\sim 5-15 M_\\oplus$ are enveloped by massive metal-rich atmospheres; (iii) the frequency of occurrence of close-in gas giant planets correlates strongly with metallicity of the host star; (iv) no such correlation is found for sub-Neptune planets; (v) presence of massive cores in giant planets; (vi) the composition of gas giant planets is over-abundant in metals compared to their host stars; (vii) this over-abundance decreases with planet's mass, as observed; (viii) a deep valley in the planet mass function between masses of $\\sim 10-20 M_\\oplus$ and $\\sim 100 M_\\oplus$. We provide a number of observational predictions distinguishing the model from Core Accretion: (a) composition of the m...

  14. Algebraic structure of the two-qubit quantum Rabi model and its solvability using Bogoliubov operators

    E-Print Network [OSTI]

    Jie Peng; Zhongzhou Ren; Haitao Yang; Guangjie Guo; Xin Zhang; Guoxing Ju; Xiaoyong Guo; Chaosheng Deng; Guolin Hao

    2015-01-27

    We have found the algebraic structure of the two-qubit quantum Rabi model behind the possibility of its novel quasi-exact solutions with finite photon numbers by analyzing the Hamiltonian in the photon number space. The quasi-exact eigenstates with at most $1$ photon exist in the whole qubit-photon coupling regime with constant eigenenergy equal to single photon energy \\hbar\\omega, which can be clear demonstrated from the Hamiltonian structure. With similar method, we find these special "dark states"-like eigenstates commonly exist for the two-qubit Jaynes-Cummings model, with $E=N\\hbar\\omega$ (N=-1,0,1,...), and one of them is also the eigenstate of the two-qubit quantum Rabi model, which may provide some interesting application in a simper way. Besides, using Bogoliubov operators, we analytically retrieve the solution of the general two-qubit quantum Rabi model. In this more concise and physical way, without using Bargmann space, we clearly see how the eigenvalues of the infinite-dimensional two-qubit quantum Rabi Hamiltonian are determined by convergent power series, so that the solution can reach arbitrary accuracy reasonably because of the convergence property.

  15. GREAT LAKES EVAPORATION MODEL SENSITIVITIES AND ERRORS By Thomas E. Croley II, Research Hydrologist, and Raymond A. Assel, Physical Scientist,

    E-Print Network [OSTI]

    to identifying water surface temperature, heat storage, and ice cover from field conditions or from previous) superposition of lake heat storage (Croley, 1992). Ice formation and loss is coupled also to lake thermodynamics model runs. The model is used with boundary meteorology conditions (daily time series of air temperature

  16. Combined Modeling of Acceleration, Transport, and Hydrodynamic Response in Solar Flares. II. Inclusion of Radiative Transfer with RADYN

    E-Print Network [OSTI]

    da Costa, Fatima Rubio; Petrosian, Vahe'; Carlsson, Mats

    2015-01-01

    Solar flares involve complex processes that are coupled together and span a wide range of temporal, spatial, and energy scales. Modeling such processes self-consistently has been a challenge in the past. Here we present such a model to simulate the coupling of high-energy particle kinetics with hydrodynamics of the atmospheric plasma. We combine the Stanford unified Fokker-Planck code that models particle acceleration, transport, and bremsstrahlung radiation with the RADYN hydrodynamic code that models the atmospheric response to collisional heating by non-thermal electrons through detailed radiative transfer calculations. We perform simulations using different injection electron spectra, including an {\\it ad hoc} power law and more realistic spectra predicted by the stochastic acceleration model due to turbulence or plasma waves. Surprisingly, stochastically accelerated electrons, even with energy flux $\\ll 10^{10}$ erg s$^{-1}$ cm$^{-2}$, cause "explosive" chromospheric evaporation and drive stronger up- an...

  17. Model atmospheres and X-ray spectra of iron-rich bursting neutron stars. II. Iron rich Comptonized Spectra

    E-Print Network [OSTI]

    A. Majczyna; J. Madej; P. C. Joss; A. Rozanska

    2004-12-28

    This paper presents the set of plane-parallel model atmosphere equations for a very hot neutron star (X-ray burst source). The model equations assume both hydrostatic and radiative equilibrium, and the equation of state of an ideal gas in local thermodynamic equilibrium (LTE). The equation of radiative transfer includes terms describing Compton scattering of photons on free electrons in fully relativistic thermal motion, for photon energies approaching m_e *c^2. Model equations take into account many bound-free and free-free energy-dependent opacities of hydrogen, helium, and the iron ions, and also a dozen bound-bound opacities for the highest ions of iron. We solve model equations by partial linearisation and the technique of variable Eddington factors. Large grid of H-He-Fe model atmospheres of X-ray burst sources has been computed for 10^7 neutron stars from observational data.

  18. First Structure Formation: I. Primordial Star Forming Regions in hierarchical models

    E-Print Network [OSTI]

    Tom Abel; Peter Anninos; Michael L. Norman; Yu Zhang

    1997-05-17

    We investigate the possibility of very early formation of primordial star clusters from high-\\sigma perturbations in cold dark matter dominated structure formation scenarios. For this we have developed a powerful 2-level hierarchical cosmological code with a realistic and robust treatment of multi-species primordial gas chemistry, paying special attention to the formation and destruction of hydrogen molecules, non-equilibrium ionization, and cooling processes. We performed 3-D simulations at small scales and at high redshifts and find that, analogous to simulations of large scale structure, a complex system of filaments, sheets, and spherical knots at the intersections of filaments form. On the mass scales covered by our simulations (5x10^5 - 1x10^9\\Ms) that collapse at redshifts z>25, we find that only at the spherical knots can enough H2 be formed (n_{H_2}/n_H > 5x10^-4) to cool the gas appreciably. Quantities such as the time dependence of the formation of H2 molecules, the final H2 fraction, and central densities from the simulations are compared to the theoretical predictions of Abel (1995) and Tegmark et al. (1997) and found to agree remarkably well. Comparing the 3-D results to an isobaric collapse model we further discuss the possible implications of the extensive merging of small structure that is inherent in hierarchical models. Typically only 5-8% percent of the total baryonic mass in the collapsing structures is found to cool significanlty. Assuming the Padoan (1995) model for star formation our results would predict the first stellar systems to be as small as ~30\\Ms. Some implications for primordial globular cluster formation scenarios are also discussed.

  19. 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.

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

    SciTech Connect (OSTI)

    Skolski, J. Z. P., E-mail: j.z.p.skolski@utwente.nl; Vincenc Obona, J. [Materials innovation institute M2i, Faculty of Engineering Technology, Chair of Applied Laser Technology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); Rmer, G. R. B. E.; Huis in 't Veld, A. J. [Faculty of Engineering Technology, Chair of Applied Laser Technology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands)

    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.

  1. A nonlocal model for fluid-structure interaction with applications in hydraulic fracturing

    E-Print Network [OSTI]

    Turner, Daniel Z

    2012-01-01

    Modeling important engineering problems related to flow-induced damage (in the context of hydraulic fracturing among others) depends critically on characterizing the interaction of porous media and interstitial fluid flow. This work presents a new formulation for incorporating the effects of pore pressure in a nonlocal representation of solid mechanics. The result is a framework for modeling fluid-structure interaction problems with the discontinuity capturing advantages of an integral based formulation. A number of numerical examples are used to show that the proposed formulation can be applied to measure the effect of leak-off during hydraulic fracturing as well as modeling consolidation of fluid saturated rock and surface subsidence caused by fluid extraction from a geologic reservoir. The formulation incorporates the effect of pore pressure in the constitutive description of the porous material in a way that is appropriate for nonlinear materials, easily implemented in existing codes, straightforward in i...

  2. The spectral evolution of impulsive solar X-ray flares. II.Comparison of observations with models

    E-Print Network [OSTI]

    Paolo C. Grigis; Arnold O. Benz

    2005-01-20

    We study the evolution of the spectral index and the normalization (flux) of the non-thermal component of the electron spectra observed by RHESSI during 24 solar hard X-ray flares. The quantitative evolution is confronted with the predictions of simple electron acceleration models featuring the soft-hard-soft behaviour. The comparison is general in scope and can be applied to different acceleration models, provided that they make predictions for the behavior of the spectral index as a function of the normalization. A simple stochastic acceleration model yields plausible best-fit model parameters for about 77% of the 141 events consisting of rise and decay phases of individual hard X-ray peaks. However, it implies unphysically high electron acceleration rates and total energies for the others. Other simple acceleration models such as constant rate of accelerated electrons or constant input power have a similar failure rate. The peaks inconsistent with the simple acceleration models have smaller variations in the spectral index. The cases compatible with a simple stochastic model require typically a few times 10^36 electrons accelerated per second at a threshold energy of 18 keV in the rise phases and 24 keV in the decay phases of the flare peaks.

  3. 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.

  4. Modeling and simulation of electronic structure, material interface and random doping in nano-electronic devices

    SciTech Connect (OSTI)

    Chen Duan [Department of Mathematics, Michigan State University, East Lansing, MI 48824 (United States); Wei Guowei [Department of Mathematics, Michigan State University, East Lansing, MI 48824 (United States); Department of Electrical and Computer Engineering, Michigan State University, East Lansing, MI 48824 (United States)], E-mail: wei@math.msu.edu

    2010-06-20

    The miniaturization of nano-scale electronic devices, such as metal oxide semiconductor field effect transistors (MOSFETs), has given rise to a pressing demand in the new theoretical understanding and practical tactic for dealing with quantum mechanical effects in integrated circuits. Modeling and simulation of this class of problems have emerged as an important topic in applied and computational mathematics. This work presents mathematical models and computational algorithms for the simulation of nano-scale MOSFETs. We introduce a unified two-scale energy functional to describe the electrons and the continuum electrostatic potential of the nano-electronic device. This framework enables us to put microscopic and macroscopic descriptions in an equal footing at nano-scale. By optimization of the energy functional, we derive consistently coupled Poisson-Kohn-Sham equations. Additionally, layered structures are crucial to the electrostatic and transport properties of nano-transistors. A material interface model is proposed for more accurate description of the electrostatics governed by the Poisson equation. Finally, a new individual dopant model that utilizes the Dirac delta function is proposed to understand the random doping effect in nano-electronic devices. Two mathematical algorithms, the matched interface and boundary (MIB) method and the Dirichlet-to-Neumann mapping (DNM) technique, are introduced to improve the computational efficiency of nano-device simulations. Electronic structures are computed via subband decomposition and the transport properties, such as the I-V curves and electron density, are evaluated via the non-equilibrium Green's functions (NEGF) formalism. Two distinct device configurations, a double-gate MOSFET and a four-gate MOSFET, are considered in our three-dimensional numerical simulations. For these devices, the current fluctuation and voltage threshold lowering effect induced by the discrete dopant model are explored. Numerical convergence and model well-posedness are also investigated in the present work.

  5. Turbulent Flow Analysis and Coherent Structure Identification in Experimental Models with Complex Geometries

    E-Print Network [OSTI]

    Amini, Noushin

    2012-02-14

    applying two different experimental methods. The first study involves the investigation of turbulent impinging jets through a staggered array of rods with or without crossflow. Such flows are crucial in various engineering disciplines. This experiment... ................................................................................................... 47 II.3.1. Time-Averaged Velocity Fields ................................................ 48 II.3.1.1. Single Impinging Jet in the Corner of Mid-Plane ...... 48 II.3.1.2. Single Impinging Jet in the Middle of the Measurement Plane...

  6. He II Proximity Effect and the Lifetime of Quasars

    E-Print Network [OSTI]

    Khrykin, I S; McQuinn, M; Worseck, G

    2015-01-01

    The lifetime of quasars is fundamental for understanding the growth of supermassive black holes, and is an important ingredient in models of the reionization of the intergalactic medium. However, despite various attempts to determine quasar lifetimes, current estimates from a variety of methods are uncertain by orders of magnitude. This work combines cosmological hydrodynamical simulations and 1D radiative transfer to investigate the structure and evolution of the He II Ly$\\alpha$ proximity zones around quasars at $z \\simeq 3-4$. We show that the time evolution in the proximity zone can be described by a simple analytical model for the approach of the He II fraction $x_{\\rm HeII}\\left( t \\right)$ to ionization equilibrium, and use this picture to illustrate how the transmission profile depends on the quasar lifetime, quasar UV luminosity, and the ionization state of helium in the ambient IGM (i.e. the average He II fraction, or equivalently the metagalactic He II ionizing background). A significant degeneracy...

  7. Thermodynamics and Structural Properties of the High Density Gaussian Core Model

    E-Print Network [OSTI]

    Atsushi Ikeda; Kunimasa Miyazaki

    2011-07-20

    We numerically study thermodynamic and structural properties of the one-component Gaussian core model (GCM) at very high densities. The solid-fluid phase boundary is carefully determined. We find that the density dependence of both the freezing and melting temperatures obey the asymptotic relation, $\\log T_f$, $\\log T_m \\propto -\\rho^{2/3}$, where $\\rho$ is the number density, which is consistent with Stillinger's conjecture. Thermodynamic quantities such as the energy and pressure and the structural functions such as the static structure factor are also investigated in the fluid phase for a wide range of temperature above the phase boundary. We compare the numerical results with the prediction of the liquid theory with the random phase approximation (RPA). At high temperatures, the results are in almost perfect agreement with RPA for a wide range of density, as it has been already shown in the previous studies. In the low temperature regime close to the phase boundary line, although RPA fails to describe the structure factors and the radial distribution functions at the length scales of the interparticle distance, it successfully predicts their behaviors at shorter length scales. RPA also predicts thermodynamic quantities such as the energy, pressure, and the temperature at which the thermal expansion coefficient becomes negative, almost perfectly. Striking ability of RPA to predict thermodynamic quantities even at high densities and low temperatures is understood in terms of the decoupling of the length scales which dictate thermodynamic quantities from the interparticle distance which dominates the peak structures of the static structure factor due to the softness of the Gaussian core potential.

  8. 3D modelling of forest canopy structure for remote sensing simulations in the optical and microwave domains

    E-Print Network [OSTI]

    Jones, Peter JS

    3D modelling of forest canopy structure for remote sensing simulations in the optical and microwave) and backscatter (microwave) signals measured remotely. We show it is feasible to model forest canopy scattering were used to drive optical and microwave models of canopy scattering. Simulated canopy radiometric

  9. 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 themoresix 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

  10. Asphalt Pavement Aging and Temperature Dependent Properties through a Functionally Graded Viscoelastic Model, Part-II: Applications

    E-Print Network [OSTI]

    Paulino, Glaucio H.

    products obtained through fractional distillation of crude oil or petroleum. Due to its organic nature - Mirza and Witczak [5] refers to them as short term hardening, which occurs during the mix production by the "Global Aging Model" used

  11. Constraining the reservoir model of an injected CO2 plume with crosswell CASSM at the Frio-II brine plot

    E-Print Network [OSTI]

    Daley, T.M.

    2011-01-01

    and the reservoir properties (CO 2 saturation distribution).residual CO 2 saturation and the associated reservoir CO 2reservoir model (top) with zoom of central portion showing predicted CO 2 saturation

  12. An axisymmetric hydrodynamical model for the torus wind in AGN. II: X-ray excited funnel flow

    E-Print Network [OSTI]

    Dorodnitsyn, A; Proga, D

    2008-01-01

    We have calculated a series of models of outflows from the obscuring torus in active galactic nuclei (AGN). Our modeling assumes that the inner face of a rotationally supported torus is illuminated and heated by the intense X-rays from the inner accretion disk and black hole. As a result of such heating a strong biconical outflow is observed in our simulations. We calculate 3-dimensional hydrodynamical models, assuming axial symmetry, and including the effects of X-ray heating, ionization, and radiation pressure. We discuss the behavior of a large family of these models, their velocity fields, mass fluxes and temperature, as functions of the torus properties and X-ray flux. Synthetic warm absorber spectra are calculated, assuming pure absorption, for sample models at various inclination angles and observing times. We show that these models have mass fluxes and flow speeds which are comparable to those which have been inferred from observations of Seyfert 1 warm absorbers, and that they can produce rich absorp...

  13. An axisymmetric hydrodynamical model for the torus wind in AGN. II: X-ray excited funnel flow

    E-Print Network [OSTI]

    A. Dorodnitsyn; T. Kallman; D. Proga

    2008-06-23

    We have calculated a series of models of outflows from the obscuring torus in active galactic nuclei (AGN). Our modeling assumes that the inner face of a rotationally supported torus is illuminated and heated by the intense X-rays from the inner accretion disk and black hole. As a result of such heating a strong biconical outflow is observed in our simulations. We calculate 3-dimensional hydrodynamical models, assuming axial symmetry, and including the effects of X-ray heating, ionization, and radiation pressure. We discuss the behavior of a large family of these models, their velocity fields, mass fluxes and temperature, as functions of the torus properties and X-ray flux. Synthetic warm absorber spectra are calculated, assuming pure absorption, for sample models at various inclination angles and observing times. We show that these models have mass fluxes and flow speeds which are comparable to those which have been inferred from observations of Seyfert 1 warm absorbers, and that they can produce rich absorption line spectra.

  14. 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.

  15. Non-equilibrium structure and dynamics in a microscopic model of thin film active gels

    E-Print Network [OSTI]

    D. A. Head; W. J. Briels; G. Gompper

    2014-02-26

    In the presence of ATP, molecular motors generate active force dipoles that drive suspensions of protein filaments far from thermodynamic equilibrium, leading to exotic dynamics and pattern formation. Microscopic modelling can help to quantify the relationship between individual motors plus filaments to organisation and dynamics on molecular and supra-molecular length scales. Here we present results of extensive numerical simulations of active gels where the motors and filaments are confined between two infinite parallel plates. Thermal fluctuations and excluded-volume interactions between filaments are included. A systematic variation of rates for motor motion, attachment and detachment, including a differential detachment rate from filament ends, reveals a range of non-equilibrium behaviour. Strong motor binding produces structured filament aggregates that we refer to as asters, bundles or layers, whose stability depends on motor speed and differential end-detachment. The gross features of the dependence of the observed structures on the motor rate and the filament concentration can be captured by a simple one-filament model. Loosely bound aggregates exhibit super-diffusive mass transport, where filament translocation scales with lag time with non-unique exponents that depend on motor kinetics. An empirical data collapse of filament speed as a function of motor speed and end-detachment is found, suggesting a dimensional reduction of the relevant parameter space. We conclude by discussing the perspectives of microscopic modelling in the field of active gels.

  16. 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.

  17. A unified solution to the small scale problems of the ?CDM model II: introducing parent-satellite interaction

    SciTech Connect (OSTI)

    Popolo, A. Del [Dipartimento di Fisica e Astronomia, University Of Catania, Viale Andrea Doria 6, 95125 Catania (Italy); Delliou, M. Le, E-mail: adelpopolo@oact.inaf.it, E-mail: delliou@ift.unesp.br [Instituto de Fisica Teorica IFT-UNESP, Rua Dr. Bento Teobaldo Ferraz 271, Bloco 2 - Barra Funda, 01140-070 So Paulo, SP Brazil (Brazil)

    2014-12-01

    We continue the study of the impact of baryon physics on the small scale problems of the ?CDM model, based on a semi-analytical model (Del Popolo, 2009). With such model, we show how the cusp/core, missing satellite (MSP), Too Big to Fail (TBTF) problems and the angular momentum catastrophe can be reconciled with observations, adding parent-satellite interaction. Such interaction between dark matter (DM) and baryons through dynamical friction (DF) can sufficiently flatten the inner cusp of the density profiles to solve the cusp/core problem. Combining, in our model, a Zolotov et al. (2012)-like correction, similarly to Brooks et al. (2013), and effects of UV heating and tidal stripping, the number of massive, luminous satellites, as seen in the Via Lactea 2 (VL2) subhaloes, is in agreement with the numbers observed in the MW, thus resolving the MSP and TBTF problems. The model also produces a distribution of the angular spin parameter and angular momentum in agreement with observations of the dwarfs studied by van den Bosch, Burkert, and Swaters (2001)

  18. Combined Search for the Standard Model Higgs Boson Decaying to bb? 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 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 excessmoreabove 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

  19. 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.

  20. Interpreting the Global 21-cm Signal from High Redshifts. II. Parameter Estimation for Models of Galaxy Formation

    E-Print Network [OSTI]

    Mirocha, Jordan; Burns, Jack O

    2015-01-01

    Following our previous work, which related generic features in the sky-averaged (global) 21-cm signal to properties of the intergalactic medium, we now investigate the prospects for constraining a simple galaxy formation model with current and near-future experiments. Markov-Chain Monte Carlo fits to our synthetic dataset, which includes a realistic galactic foreground, a plausible model for the signal, and noise consistent with 100 hours of integration by an ideal instrument, suggest that a simple four-parameter model that links the production rate of Lyman-$\\alpha$, Lyman-continuum, and X-ray photons to the growth rate of dark matter halos can be well-constrained (to $\\sim 0.1$ dex in each dimension) so long as all three spectral features expected to occur between $40 \\lesssim \

  1. Combined Search for the Standard Model Higgs Boson Decaying to bb? 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.; 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.

    2012-09-01

    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.

  2. The fixed structurally robust internal model principle for linear multivariable regulators

    E-Print Network [OSTI]

    McGrath, John Thomas

    1980-01-01

    for the degree of I'V. STER OF S"IENCE Vay 1980 Va jor Sub jec ~: Elec+r ical Engineering THE FIXED STRUCTURALLY ROBUST INTERNAL MODEL PRINCIPLE FOR LINEAR MULTIVARIABLE REGUIATORS A Thesis by JOHN THOMAS MCGRATH Aoproved as to style and content by... Multivariable Regulators. (May 19BC) John Thomas McGrath, B. S. , Texas ARM Unive sity Chairman of Advisory Committee: Dr. Ralph Keary Cavin III In this paper we develop the necessary and suffi- cient cond'tions to establish the new concept of' a fixed...

  3. Modelling and mapping temperate hardwood forest structural complexity as an indicator of biodiversity

    E-Print Network [OSTI]

    - Composition & configuration of forest structural attributes Keystone Structures e.g. dead wood `Habitat. Animal species diversity driven by habitat heterogeneity/diversity: The importance of keystone structures

  4. Comparison between Model Simulations and Measurements of Hyperspectral Far- infrared Radiation from FIRST during the RHUBC-II Campaign

    E-Print Network [OSTI]

    Baugher, Elizabeth

    2012-02-14

    for its dry, cold, and dominantly clear atmosphere, which is optimal for studying the effects, that water vapor and cirrus clouds have on the far-IR. Comparisons with Line-By-Line Discrete Ordinants Radiative Transfer model, LBLDIS, show that FIRST...

  5. 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.

  6. Published in A. Drexl and A. Kimms (Eds), "Beyond Manufacturing Resource Planning (MRP II), Advanced Models and Methods for

    E-Print Network [OSTI]

    ), Advanced Models and Methods for Production Planning", Springer-Verlag, 1998, 379-411. Copyright, Springer (IDSS) to the lowest level of the PMS, namely the production activity control (PAC) subsystem. The IDSS the primitive Material Requirements Planning (MRP) features [22]. A production management system (PMS

  7. MM versus ML estimates of structural equation models with interaction terms: robustness to non-normality of the consistency property

    E-Print Network [OSTI]

    Mooijaart, Ab; Satorra, Albert

    2011-01-01

    of-?t summaries for the MM method degrees of freedom chi-regarding the robustness of the MM method to non-normality.MM versus ML estimates of structural equation models with

  8. Modeling the large-scale structure of a barchan dune field

    E-Print Network [OSTI]

    Worman, S; Littlewood, R; Andreotti, B; Claudin, P

    2013-01-01

    In nature, barchan dunes typically exist as members of larger fields that display enigmatic structures that cannot be readily explained by external forcing. To explore the possibility that observed patterns self-organize, we built a numerical model that treats barchans as discrete entities that obey known empirical relationships and interact with one another according to simplified rules derived from theoretical and numerical work, and from field observations. A rich array of patterns, similar to those observed in nature, emerge from these relatively simple behaviors and interactions, offering a cohesive depiction and a potential explanation of field-scale phenomena. This is the first model to integrate calving and results support the hypothesis that it exerts a first order control on the system; It is fundamental to the formation and stability of field patterns and when the process is disabled, all dunes in all runs grow without bound on short time-scales. Insights derived from this synthesis of dune-scale p...

  9. Monte Carlo study of Lefschetz thimble structure in one-dimensional Thirring model at finite density

    E-Print Network [OSTI]

    Fujii, Hirotsugu; Kikukawa, Yoshio

    2015-01-01

    We consider the one-dimensional massive Thirring model formulated on the lattice with staggered fermions and an auxiliary compact vector (link) field, which is exactly solvable and shows a phase transition with increasing the chemical potential of fermion number: the crossover at a finite temperature and the first order transition at zero temperature. We complexify its path-integration on Lefschetz thimbles and examine its phase transition by hybrid Monte Carlo simulations on the single dominant thimble. We observe a discrepancy between the numerical and exact results in the crossover region for small inverse coupling $\\beta$ and/or large lattice size $L$, while they are in good agreement at the lower and higher density regions. We also observe that the discrepancy persists in the continuum limit keeping the temperature finite and it becomes more significant toward the low-temperature limit. This numerical result is consistent with our analytical study of the model's thimble structure. And these results imply...

  10. A controlled distributed parameter model for a fluid-flexible structure system: numerical simulations and experiment validations

    E-Print Network [OSTI]

    Baudouin, Lucie

    A controlled distributed parameter model for a fluid-flexible structure system: numerical consider the problem of active reduction of vibrations in a fluid-flexible structure system and the sloshing of the fuel inside the wing's tank. The control is performed using piezoelectric patches

  11. Velocity and Attenuation Structure of the Tibetan Lithosphere Under the Hi-CLIMB Array From the Modeling of Pn Attributes

    E-Print Network [OSTI]

    Nowack, Robert L.

    Velocity and Attenuation Structure of the Tibetan Lithosphere Under the Hi-CLIMB Array From earthquakes in Tibet recorded by the Hi-CLIMB experiment, Pn attributes are used to constrain the velocity gradient and attenuation structure of the Tibetan lithosphere under the Hi-CLIMB array. Numerical modeling

  12. Lattice and Off-Lattice Side Chain Models of Protein Folding: Linear Time Structure Prediction Better Than 86% of Optimal

    E-Print Network [OSTI]

    Istrail, Sorin

    Lattice and Off-Lattice Side Chain Models of Protein Folding: Linear Time Structure Prediction This paper considers the protein structure prediction problem for lattice and off-lattice protein folding tools for reasoning about protein folding in unrestricted continuous space through anal- ogy. This paper

  13. 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.

  14. Quasi-periodic oscillations in accreting magnetic white dwarfs II. The asset of numerical modelling for interpreting observations

    E-Print Network [OSTI]

    Busschaert, C; Michaut, C; Bonnet-Bidaud, J -M; Mouchet, M

    2015-01-01

    Magnetic cataclysmic variables are close binary systems containing a strongly magnetized white dwarf that accretes matter coming from an M-dwarf companion. High-energy radiation coming from those objects is emitted from the accretion column close to the white dwarf photosphere at the impact region. Its properties depend on the characteristics of the white dwarf and an accurate accretion column model allows the properties of the binary system to be inferred, such as the white dwarf mass, its magnetic field, and the accretion rate. We study the temporal and spectral behaviour of the accretion region and use the tools we developed to accurately connect the simulation results to the X-ray and optical astronomical observations. The radiation hydrodynamics code Hades was adapted to simulate this specific accretion phenomena. Classical approaches were used to model the radiative losses of the two main radiative processes: bremsstrahlung and cyclotron. The oscillation frequencies and amplitudes in the X-ray and optic...

  15. Dual-use tools and systematics-aware analysis workflows in the ATLAS Run-II analysis model

    E-Print Network [OSTI]

    FARRELL, Steven; The ATLAS collaboration

    2015-01-01

    The ATLAS analysis model has been overhauled for the upcoming run of data collection in 2015 at 13 TeV. One key component of this upgrade was the Event Data Model (EDM), which now allows for greater flexibility in the choice of analysis software framework and provides powerful new features that can be exploited by analysis software tools. A second key component of the upgrade is the introduction of a dual-use tool technology, which provides abstract interfaces for analysis software tools to run in either the Athena framework or a ROOT-based framework. The tool interfaces, including a new interface for handling systematic uncertainties, have been standardized for the development of improved analysis workflows and consolidation of high-level analysis tools. This presentation will cover the details of the dual-use tool functionality, the systematics interface, and how these features fit into a centrally supported analysis environment.

  16. 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.

  17. The Magneto Hydro Dynamical Model of KHz Quasi Periodic Oscillations in Neutron Star Low Mass X-ray Binaries (II)

    E-Print Network [OSTI]

    Shi, Chang-Sheng; Li, Xiang-Dong

    2014-01-01

    We study the kilohertz quasi-periodic oscillations (kHz QPOs) in neutron star low mass X-ray binaries (LMXBs) with a new magnetohydrodynamics (MHD) model, in which the compressed magnetosphere is considered. The previous MHD model (Shi \\& Li 2009) is re-examined and the relation between the frequencies of the kHz QPOs and the accretion rate in LMXBs is obtained. Our result agrees with the observations of six sources (4U 0614+09, 4U 1636--53, 4U 1608--52, 4U 1915--15, 4U 1728--34, XTE 1807--294) with measured spins. In this model the kHz QPOs originate from the MHD waves in the compressed magnetosphere. The single kHz QPOs and twin kHz QPOs are produced in two different parts of the accretion disk and the boundary is close to the corotation radius. The lower QPO frequency in a frequency-accretion rate diagram is cut off at low accretion rate and the twin kHz QPOs encounter a top ceiling at high accretion rate due to the restriction of innermost stable circular orbit.

  18. 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.

  19. 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.

  20. Modeling of the magnetic properties of nanomaterials with different crystalline structure

    E-Print Network [OSTI]

    Yury Kirienko; Leonid Afremov

    2013-01-13

    We propose a method for modeling the magnetic properties of nanomaterials with different structures. The method is based on the Ising model and the approximation of the random field interaction. It is shown that in this approximation, the magnetization of the nanocrystal depends only on the number of nearest neighbors of the lattice atoms and the values of exchange integrals between them. This gives a good algorithmic problem of calculating the magnetization of any nano-object, whether it is ultrathin film or nanoparticle of any shape and structure, managing only a rule of selection of nearest neighbors. By setting different values of exchange integrals, it is easy to describe ferromagnets, antiferromagnets, and ferrimagnets in a unified formalism. Having obtained the magnetization curve of the sample it is possible to find the Curie temperature as a function of, for example, the thickness of ultrathin film. Afterwards one can obtain the numerical values for critical exponents of the phase transition "ferromagnet -- paramagnet". Good agreement between the results of calculations and the experimental data proves the correctness of the method.

  1. Hydrocracking of model polynuclear aromatics: Pathways, kinetics, and structure/reactivity correlations

    SciTech Connect (OSTI)

    Klein, M.T.; Korre, S.C.; Read, C.J.; Russell, C.L. [Univ. of Deleware, Newark, DE (United States)

    1993-12-31

    Heavy oil catalytic hydrocracking is a flexible refining process aimed at increasing the hydrogen-to-carbon ratio, while at the same time decreasing the molecular weight of heavy oils. Reliable information on kinetics, pathways and mechanisms is scarce because of the complexity of the feed that obscures reactant structure. The authors have thus sought to introduce the reactant structure through model compound experiments. The reactants were selected in order to sample the basic structural attributes of heavy oils - the total number of rings, the numbers of aromatic rings and the extent of alkyl substitution. The pathways of hydrocracking bare-ring compounds consist of hydrogenation of an aromatic ring, isomerization of the resulting cyclohexyl moiety to a metyl cyclopentyl moiety, ring opening to a butyl side chain, and dealkylation of the side chain at various positions. This ring-by-ring procedure is repeated a new until alkyl benzenes were produced. The authors have extended this reaction family notion to efficiently organize kinetic information in terms of linear free energy relationships. The authors have also studied a more efficient way of cleavage of polynuclear aromatics, where to molecules of alkyl benzenes are produced from one molecule with {>=}3 rings. Certain alkyl biphenyl moieties have been found to undergo this selective cleavage. Additionally, dealkylation pathways and kinetics have been further examined by experiments with long-alkyl substituted compounds (C{sub 4}-C{sub 15}). These results are expected to enhance the understanding of heavy oil hydrocracking and contribute to process modeling and optimization, with special emphasis on product properties.

  2. HOT X-RAY CORONAE AROUND MASSIVE SPIRAL GALAXIES: A UNIQUE PROBE OF STRUCTURE FORMATION MODELS

    SciTech Connect (OSTI)

    Bogdan, Akos; Forman, William R.; Vogelsberger, Mark; Sijacki, Debora; Mazzotta, Pasquale; Kraft, Ralph P.; Jones, Christine; David, Laurence P. [Harvard Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Bourdin, Herve [Dipartimento di Fisica, Universita degli Studi di Roma 'Tor Vergata', via della Ricerca Scientifica 1, I-00133 Roma (Italy); Gilfanov, Marat; Churazov, Eugene, E-mail: abogdan@cfa.harvard.edu [Max-Planck-Institut fuer Astrophysik, Karl-Schwarzschild-str. 1, D-85748 Garching (Germany)

    2013-08-01

    Luminous X-ray gas coronae in the dark matter halos of massive spiral galaxies are a fundamental prediction of structure formation models, yet only a few such coronae have been detected so far. In this paper, we study the hot X-ray coronae beyond the optical disks of two 'normal' massive spirals, NGC 1961 and NGC 6753. Based on XMM-Newton X-ray observations, hot gaseous emission is detected to {approx}60 kpc-well beyond their optical radii. The hot gas has a best-fit temperature of kT {approx} 0.6 keV and an abundance of {approx}0.1 Solar, and exhibits a fairly uniform distribution, suggesting that the quasi-static gas resides in hydrostatic equilibrium in the potential well of the galaxies. The bolometric luminosity of the gas in the (0.05-0.15)r{sub 200} region (r{sub 200} is the virial radius) is {approx}6 Multiplication-Sign 10{sup 40} erg s{sup -1} for both galaxies. The baryon mass fractions of NGC 1961 and NGC 6753 are f{sub b,NGC1961} {approx} 0.11 and f{sub b,NGC6753} {approx} 0.09, which values fall short of the cosmic baryon fraction. The hot coronae around NGC 1961 and NGC 6753 offer an excellent basis to probe structure formation simulations. To this end, the observations are confronted with the moving mesh code AREPO and the smoothed particle hydrodynamics code GADGET. Although neither model gives a perfect description, the observed luminosities, gas masses, and abundances favor the AREPO code. Moreover, the shape and the normalization of the observed density profiles are better reproduced by AREPO within {approx}0.5r{sub 200}. However, neither model incorporates efficient feedback from supermassive black holes or supernovae, which could alter the simulated properties of the X-ray coronae. With the further advance of numerical models, the present observations will be essential in constraining the feedback effects in structure formation simulations.

  3. Ground motion modeling of the 1906 San Francisco earthquake II: Ground motion estimates for the 1906 earthquake and scenario events

    SciTech Connect (OSTI)

    Aagaard, B; Brocher, T; Dreger, D; Frankel, A; Graves, R; Harmsen, S; Hartzell, S; Larsen, S; McCandless, K; Nilsson, S; Petersson, N A; Rodgers, A; Sjogreen, B; Tkalcic, H; Zoback, M L

    2007-02-09

    We estimate the ground motions produced by the 1906 San Francisco earthquake making use of the recently developed Song et al. (2008) source model that combines the available geodetic and seismic observations and recently constructed 3D geologic and seismic velocity models. Our estimates of the ground motions for the 1906 earthquake are consistent across five ground-motion modeling groups employing different wave propagation codes and simulation domains. The simulations successfully reproduce the main features of the Boatwright and Bundock (2005) ShakeMap, but tend to over predict the intensity of shaking by 0.1-0.5 modified Mercalli intensity (MMI) units. Velocity waveforms at sites throughout the San Francisco Bay Area exhibit characteristics consistent with rupture directivity, local geologic conditions (e.g., sedimentary basins), and the large size of the event (e.g., durations of strong shaking lasting tens of seconds). We also compute ground motions for seven hypothetical scenarios rupturing the same extent of the northern San Andreas fault, considering three additional hypocenters and an additional, random distribution of slip. Rupture directivity exerts the strongest influence on the variations in shaking, although sedimentary basins do consistently contribute to the response in some locations, such as Santa Rosa, Livermore, and San Jose. These scenarios suggest that future large earthquakes on the northern San Andreas fault may subject the current San Francisco Bay urban area to stronger shaking than a repeat of the 1906 earthquake. Ruptures propagating southward towards San Francisco appear to expose more of the urban area to a given intensity level than do ruptures propagating northward.

  4. Using a dual plasma process to produce cobalt--polypyrrole catalysts for the oxygen reduction reaction in fuel cells -- part II: analysing the chemical structure of the films

    E-Print Network [OSTI]

    Walter, Christian; Vyalikh, Denis; Brser, Volker; Quade, Antje; Weltmann, Klaus-Dieter; 10.1149/2.043209jes

    2012-01-01

    The chemical structure of cobalt--polypyrrole -- produced by a dual plasma process -- is analysed by means of X-ray photoelectron spectroscopy (XPS), near edge X-ray absorption spectroscopy (NEXAFS), X-ray diffraction (XRD), energy-dispersive X-Ray spectroscopy (EDX) and extended x-ray absorption spectroscopy (EXAFS).It is shown that only nanoparticles of a size of 3\\,nm with the low temperature crystal structure of cobalt are present within the compound. Besides that, cobalt--nitrogen and carbon--oxygen structures are observed. Furthermore, more and more cobalt--nitrogen structures are produced when increasing the magnetron power. Linking the information on the chemical structure to the results about the catalytic activity of the films -- which are presented in part I of this contribution -- it is concluded that the cobalt--nitrogen structures are the probable catalytically active sites. The cobalt--nitrogen bond length is calculated as 2.09\\,\\AA\\ and the carbon--nitrogen bond length as 1.38\\,\\AA.

  5. Energy- and flux-budget turbulence closure model for stably stratified flows. Part II: the role of internal gravity waves

    E-Print Network [OSTI]

    S. S. Zilitinkevich; T. Elperin; N. Kleeorin; V. L'vov; I. Rogachevskii

    2009-08-18

    We advance our prior energy- and flux-budget turbulence closure model (Zilitinkevich et al., 2007, 2008) for the stably stratified atmospheric flows and extend it accounting for additional vertical flux of momentum and additional productions of turbulent kinetic energy, turbulent potential energy (TPE) and turbulent flux of potential temperature due to large-scale internal gravity waves (IGW). Main effects of IGW are following: the maximal value of the flux Richardson number (universal constant 0.2-0.25 in the no-IGW regime) becomes strongly variable. In the vertically homogeneous stratification, it increases with increasing wave energy and can even exceed 1. In the heterogeneous stratification, when IGW propagate towards stronger stratification, the maximal flux Richardson number decreases with increasing wave energy, reaches zero and then becomes negative. In other words, the vertical flux of potential temperature becomes counter-gradient. IGW also reduce anisotropy of turbulence and increase the share of TPE in the turbulent total energy. Depending on the direction (downward or upward), IGW either strengthen or weaken the total vertical flux of momentum. Predictions from the proposed model are consistent with available data from atmospheric and laboratory experiments, direct numerical simulations and large-eddy simulations.

  6. A large stellar evolution database for population synthesis studies. II. Stellar models and isochrones for an alpha-enhanced metal distribution

    E-Print Network [OSTI]

    A. Pietrinferni; S. Cassisi; M. Salaris; F. Castelli

    2006-03-27

    [Abridged] We present a large, new set of stellar evolution models and isochrones for an alpha-enhanced metal distribution typical of Galactic halo and bulge stars; it represents a homogeneous extension of our stellar model library for a distribution already presented in Pietrinferni et al.(2004). The effect of the alpha-element enhancement has been properly taken into account in the nuclear network, opacity, equation of state and, for the first time, the bolometric corrections, and color transformations. This allows us to avoid the inconsistent use - common to all alpha-enhanced model libraries currently available - of scaled-solar bolometric corrections and color transformations for alpha-enhanced models and isochrones. We show how bolometric corrections to magnitudes obtained for the U,B portion of stellar spectra for T_{eff}models for low-mass, He-burning stellar structures covering the whole metallicity range, to enable synthetic horizontal branch simulations. We compare our database with several widely used stellar model libraries from different authors, as well as with various observed color magnitude and color-color diagrams (Johnson-Cousins BVI and near infrared magnitudes, Stromgren colors) of Galactic field stars and globular clusters. We also test our isochrones comparing integrated optical colors and Surface Brightness Fluctuation magnitudes with selected globular cluster data. We find a general satisfactory agreement with the empirical constraints.

  7. 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 setting.

  8. On the Vertical Structure of Modeled and Observed Deep Convective Storms: Insights for Precipitation Retrieval and Microphysical Parameterization

    E-Print Network [OSTI]

    Droegemeier, Kelvin K.

    On the Vertical Structure of Modeled and Observed Deep Convective Storms: Insights-GEORGIOU, AND VENUGOPAL VURUPUTUR Saint Anthony Falls Laboratory, Department of Civil Engineering, University of Minnesota of hydrometeors (liquid and frozen water droplets in a cloud) produced by high-resolution NWP models with explicit

  9. Neutron and X-ray diffraction and empirical potential structure refinement modelling of magnesium stabilised amorphous calcium

    E-Print Network [OSTI]

    Benning, Liane G.

    Neutron and X-ray diffraction and empirical potential structure refinement modelling of magnesium online xxxx Keywords: Amorphous calcium carbonate; EPSR modelling; Neutron diffraction; X-ray diffraction Amorphous calcium carbonate (ACC) plays a key role in biomineralisation processes in sea organisms. Neutron

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

    SciTech Connect (OSTI)

    Margraf, J

    2012-06-12

    This report primarily concerns the use of two massively parallel finite element codes originally written and maintained at Lawrence Livermore National Laboratory. ALE3D is an explicit hydrodynamics code commonly employed to simulate wave propagation from high energy scenarios and the resulting interaction with nearby structures. This coupled response ensures that a structure is accurately applied with a blast loading varying both in space and time. Figure 1 illustrates the radial outward propagation of a pressure wave due to a center detonated spherical explosive originating from the lower left. The radial symmetry seen in this scenario is lost when instead a cylindrocal charge is detonated. Figure 2 indicates that a stronger, faster traveling pressure wave occurs in the direction of the normal axis to the cylinder. The ALE3D name is derived because of the use of arbitrary-Lagrange-Eulerian elements in which the mesh is allowed to advect; a process through which the mesh is modified to alleviate tanlging and general mesh distortion often cuased by high energy scenarios. The counterpart to an advecting element is a Lagrange element, whose mesh moves with the material. Ideally all structural components are kept Lagrange as long as possible to preserve accuracy of material variables and minimize advection related errors. Advection leads to mixed zoning, so using structural Lagrange elements also improves the visualization when post processing the results. A simplified representation of the advection process is shown in Figure 3. First the mesh is distorted due to material motion during the Lagrange step. The mesh is then shifted to an idealized and less distorted state to prevent irregular zones caused by the Lagrange motion. Lastly, the state variables are remapped to the elements of the newly constructed mesh. Note that Figure 3 represents a purely Eulerian mesh relaxation because the mesh is relocated back to the pre-Lagrange position. This is the case when the 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.

  11. Slow Rise and Partial Eruption of a Double-Decker Filament. II. Modeling by a Double Flux Rope Equilibrium

    E-Print Network [OSTI]

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

    2014-01-01

    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 & D\\'emoulin (1999) 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 being 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...

  12. Electronic structure and correlations of vitamin B12 studied within the Haldane-Anderson impurity model

    E-Print Network [OSTI]

    Kandemir, Zafer; Bulut, Nejat

    2015-01-01

    We study the electronic structure and correlations of vitamin B12 (cyanocobalamine) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition-metal impurity in a semiconductor host. In this approach, the cobalt 3d orbitals are treated as the impurity states placed in a semiconductor host where the host consists of the rest of the molecule. The parameters of the resulting effective Haldane-Anderson model are obtained within the Hartree-Fock (HF) approximation. The quantum Monte Carlo (QMC) technique is then used to calculate the one-electron and magnetic correlation functions of this effective model. We observe that new states form inside the semiconductor gap found by HF due to the intra-orbital Coulomb interaction at the impurity 3d orbitals. In particular, the lowest unoccupied states correspond to an impurity bound state, which consists of the states from the CN axial ligand and the corring ring as well as the Co e_g orbitals. We present results on the charge distri...

  13. 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.

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

    SciTech Connect (OSTI)

    Mumtaz, Asad, E-mail: asad-032@yahoo.com [Department of Fundamental and Applied Sciences, University Teknologi PETRONAS (Malaysia); Mohamed, Norani Muti, E-mail: noranimuti-mohamed@petronas.com.my [Centre of Innovative Nanostructures and Nanodevices (COINN), Universiti Teknologi PETRONAS (Malaysia)

    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.

  15. The Structure of Water in Crystalline Aluminophosphates: Isolated Water and Intermolecular Clusters Probed by Raman Spectroscopy, NMR and Structural Modeling

    E-Print Network [OSTI]

    Goddard III, William A.

    The Structure of Water in Crystalline Aluminophosphates: Isolated Water and Intermolecular Clusters are used to elucidate the properties of water in Metavariscite, AlPO4-H3, AlPO4-8 and VPI-5. The framework density of the aluminophosphates decreases along this sequence, the pore size increases, and the water

  16. Advanced Modeling and Evaluation of the Response of Base-Isolated Nuclear Facility Structures to Vertical Earthquake Excitation

    E-Print Network [OSTI]

    Keldrauk, Eric Scott

    2012-01-01

    Web. Jan. 2012 EPS (2006) Sakhalin II Offshore Platforms. and Infanti, 1997) and Sakhalin II off Russia in the Sea of

  17. Fine structure in the large n limit of the non-hermitian Penner matrix model

    E-Print Network [OSTI]

    Gabriel lvarez; Luis Martnez Alonso; Elena Medina

    2015-07-09

    In this paper we apply results on the asymptotic zero distribution of the Laguerre polynomials to discuss generalizations of the standard large $n$ limit in the non-hermitian Penner matrix model. In these generalizations $g_n n\\to t$, but the product $g_n n$ is not necessarily fixed to the value of the 't Hooft coupling $t$. If $t>1$ and the limit $l = \\lim_{n\\rightarrow \\infty} |\\sin(\\pi/g_n)|^{1/n}$ exists, then the large $n$ limit is well-defined but depends both on $t$ and on $l$. This result implies that for $t>1$ the standard large $n$ limit with $g_n n=t$ fixed is not well-defined. The parameter $l$ determines a fine structure of the asymptotic eigenvalue support: for $l\

  18. Two-dimensional phase structure of SU(2) gauge-Higgs model

    E-Print Network [OSTI]

    Shinya Gongyo; Daniel Zwanziger

    2014-10-30

    We study the phase structure of SU(2) gauge-Higgs model in two dimensions using lattice simulations. We show the result for the plaquette expectation value, static potential, and W propagator. Our results suggest that a confinement-like region and a Higgs-like region appear even in two dimensions. The behavior of the plaquette expectation value is consistent with a smooth cross-over in accordance with the Fradkin-Shenker-Osterwalder-Seiler theorem. In the confinement-like region, the static potential seems to rise linearly with string breaking at large distances, while in the Higgs-like region there seems to be a massive behavior which means that the BEH mechanism occurs. The correlation length obtained from the W propagator has a finite maximum between these phases, which supports no second-order phase transition. Based on these results, we suggest that there is no phase transition in two dimensions.

  19. Effect of Multiple Higgs Fields on the Phase Structure of the SU(2)-Higgs Model

    E-Print Network [OSTI]

    Mark Wurtz; Randy Lewis; T. G. Steele

    2009-07-29

    The SU(2)-Higgs model, with a single Higgs field in the fundamental representation and a quartic self-interaction, has a Higgs region and a confinement region which are analytically connected in the parameter space of the theory; these regions thus represent a single phase. The effect of multiple Higgs fields on this phase structure is examined via Monte Carlo lattice simulations. For the case of N>=2 identical Higgs fields, there is no remaining analytic connection between the Higgs and confinement regions, at least when Lagrangian terms that directly couple different Higgs flavours are omitted. An explanation of this result in terms of enhancement from overlapping phase transitions is explored for N=2 by introducing an asymmetry in the hopping parameters of the Higgs fields. It is found that an enhancement of the phase transitions can still occur for a moderate (10%) asymmetry in the resulting hopping parameters.

  20. The variation of the fine structure constant: testing the dipole model with thermonuclear supernovae

    E-Print Network [OSTI]

    Kraiselburd, Lucila; Negrelli, Carolina; Berro, Enrique Garca

    2014-01-01

    The large-number hypothesis conjectures that fundamental constants may vary. Accordingly, the spacetime variation of fundamental constants has been an active subject of research for decades. Recently, using data obtained with large telescopes a phenomenological model in which the fine structure constant might vary spatially has been proposed. We test whether this hypothetical spatial variation of {\\alpha}, which follows a dipole law, is compatible with the data of distant thermonuclear supernovae. Unlike previous works, in our calculations we consider not only the variation of the luminosity distance when a varying {\\alpha} is adopted, but we also take into account the variation of the peak luminosity of Type Ia supernovae resulting from a variation of {\\alpha}. This is done using an empirical relation for the peak bolometric magnitude of thermonuclear supernovae that correctly reproduces the results of detailed numerical simulations. We find that there is no significant difference between the several phenome...

  1. Stringy models of modified gravity: space-time defects and structure formation

    SciTech Connect (OSTI)

    Mavromatos, Nick E.; Sakellariadou, Mairi; Yusaf, Muhammad Furqaan, E-mail: nikolaos.mavromatos@kcl.ac.uk, E-mail: mairi.sakellariadou@kcl.ac.uk, E-mail: muhammad.yusaf@kcl.ac.uk [King's College London, Department of Physics, Strand, London WC2R 2LS (United Kingdom)

    2013-03-01

    Starting from microscopic models of space-time foam, based on brane universes propagating in bulk space-times populated by D0-brane defects (''D-particles''), we arrive at effective actions used by a low-energy observer on the brane world to describe his/her observations of the Universe. These actions include, apart from the metric tensor field, also scalar (dilaton) and vector fields, the latter describing the interactions of low-energy matter on the brane world with the recoiling point-like space-time defect (D-particle). The vector field is proportional to the recoil velocity of the D-particle and as such it satisfies a certain constraint. The vector breaks locally Lorentz invariance, which however is assumed to be conserved on average in a space-time foam situation, involving the interaction of matter with populations of D-particle defects. In this paper we clarify the role of fluctuations of the vector field on structure formation and galactic growth. In particular we demonstrate that, already at the end of the radiation era, the (constrained) vector field associated with the recoil of the defects provides the seeds for a growing mode in the evolution of the Universe. Such a growing mode survives during the matter dominated era, provided the variance of the D-particle recoil velocities on the brane is larger than a critical value. We note that in this model, as a result of specific properties of D-brane dynamics in the bulk, there is no issue of overclosing the brane Universe for large defect densities. Thus, in these models, the presence of defects may be associated with large-structure formation. Although our string inspired models do have (conventional, from a particle physics point of view) dark matter components, nevertheless it is interesting that the role of ''extra'' dark matter is also provided by the population of massive defects. This is consistent with the weakly interacting character of the D-particle defects, which predominantly interact only gravitationally.

  2. Ground motion modeling of Hayward fault scenario earthquakes II:Simulation of long-period and broadband ground motions

    SciTech Connect (OSTI)

    Aagaard, B T; Graves, R W; Rodgers, A; Brocher, T M; Simpson, R W; Dreger, D; Petersson, N A; Larsen, S C; Ma, S; Jachens, R C

    2009-11-04

    We simulate long-period (T > 1.0-2.0 s) and broadband (T > 0.1 s) ground motions for 39 scenarios earthquakes (Mw 6.7-7.2) involving the Hayward, Calaveras, and Rodgers Creek faults. For rupture on the Hayward fault we consider the effects of creep on coseismic slip using two different approaches, both of which reduce the ground motions compared with neglecting the influence of creep. Nevertheless, the scenario earthquakes generate strong shaking throughout the San Francisco Bay area with about 50% of the urban area experiencing MMI VII or greater for the magnitude 7.0 scenario events. Long-period simulations of the 2007 Mw 4.18 Oakland and 2007 Mw 4.5 Alum Rock earthquakes show that the USGS Bay Area Velocity Model version 08.3.0 permits simulation of the amplitude and duration of shaking throughout the San Francisco Bay area, with the greatest accuracy in the Santa Clara Valley (San Jose area). The ground motions exhibit a strong sensitivity to the rupture length (or magnitude), hypocenter (or rupture directivity), and slip distribution. The ground motions display a much weaker sensitivity to the rise time and rupture speed. Peak velocities, peak accelerations, and spectral accelerations from the synthetic broadband ground motions are, on average, slightly higher than the Next Generation Attenuation (NGA) ground-motion prediction equations. We attribute at least some of this difference to the relatively narrow width of the Hayward fault ruptures. The simulations suggest that the Spudich and Chiou (2008) directivity corrections to the NGA relations could be improved by including a dependence on the rupture speed and increasing the areal extent of rupture directivity with period. The simulations also indicate that the NGA relations may under-predict amplification in shallow sedimentary basins.

  3. 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.

  4. Modeling the large-scale structure of a barchan dune field

    E-Print Network [OSTI]

    S. Worman; A. B. Murray; R. Littlewood; B. Andreotti; P. Claudin

    2013-07-12

    In nature, barchan dunes typically exist as members of larger fields that display striking, enigmatic structures that cannot be readily explained by examining the dynamics at the scale of single dunes, or by appealing to patterns in external forcing. To explore the possibility that observed structures emerge spontaneously as a collective result of many dunes interacting with each other, we built a numerical model that treats barchans as discrete entities that interact with one another according to simplified rules derived from theoretical and numerical work and from field observations: (1) Dunes exchange sand through the fluxes that leak from the downwind side of each dune and are captured on their upstream sides; (2) when dunes become sufficiently large, small dunes are born on their downwind sides (`calving'); and (3) when dunes collide directly enough, they merge. Results show that these relatively simple interactions provide potential explanations for a range of field-scale phenomena including isolated patches of dunes and heterogeneous arrangements of similarly sized dunes in denser fields. The results also suggest that (1) dune field characteristics depend on the sand flux fed into the upwind boundary, although (2) moving downwind, the system approaches a common attracting state in which the memory of the upwind conditions vanishes. This work supports the hypothesis that calving exerts a first-order control on field-scale phenomena; it prevents individual dunes from growing without bound, as single-dune analyses suggest, and allows the formation of roughly realistic, persistent dune field patterns.

  5. A Spectral Element Approach for Modeling of Wave-Based Structural Health Monitoring Systems

    SciTech Connect (OSTI)

    Schulte, Rolf T.; Fritzen, Claus-Peter [Institute of Mechanics and Control-Mechatronics, University of Siegen, Paul-Bonatz-Str. 9-11, 57076 Siegen (Germany)

    2010-09-30

    During the last decades, guided waves have shown great potential for Structural Health Monitoring (SHM) applications. These waves can be excited and sensed by piezoelectric elements that can be permanently attached onto a structure offering online monitoring capability. As the setup of wave based SHM systems may be very difficult and time consuming there is a growing demand for efficient simulation tools providing the opportunity to design wave based SHM systems in a virtual environment. As usually high frequency waves are used, the associated short wavelength leads to the necessity of a very dense mesh, which makes conventional finite elements not well suited for this purpose. Therefore a flat shell spectral element approach is presented in this contribution. By including electromechanical coupling an SHM system can be simulated entirely from actuator voltage to sensor voltage. The focus of this contribution is the analysis of the effect of delaminations on propagating waves. A forward increment Lagrange multiplier method is used to simulate contact within the delaminated area. A model validation is performed using measured data of an anisotropic CFRP-plate.

  6. 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.

  7. 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.

  8. 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.

  9. Low Mach Number Modeling of Convection in Helium Shells on Sub-Chandrasekhar White Dwarfs II: Bulk Properties of Simple Models

    E-Print Network [OSTI]

    Jacobs, Adam M; Nonaka, Andy; Almgren, Ann S; Bell, John B

    2015-01-01

    The dynamics of helium shell convection driven by nuclear burning establish the conditions for runaway in the sub-Chandrasekhar mass, double detonation model for Type Ia supernovae, as well as for a variety of other explosive phenomena. We explore these convection dynamics for a range of white dwarf core and helium shell masses in three dimensions using the low Mach number hydrodynamics code Maestro. We present calculations of the bulk properties of this evolution, including time-series evolution of global diagnostics, lateral averages of the 3D state, and the global 3D state. We find a variety of outcomes including quasi-equilibrium, localized runaway, and nova-like runaway. Our results suggest the double detonation progenitor model is promising, that 3D, dynamic convection plays a key role, and that these systems warrant further study.

  10. CHAPTER: In-Situ Characterization of Stimulating Microelectrode Arrays: Study of an Idealized Structure Based on Argus II Retinal implantsBOOK TITLE: Implantable Neural Prostheses 2: Techniques and Engineering Approaches, D.M. Zhou and E. Greenbaum, Eds., Springer, NY 2009

    SciTech Connect (OSTI)

    Greenbaum, Elias [ORNL; Sanders, Charlene A [ORNL; Kandagor, Vincent [ORNL

    2010-01-01

    The development of a retinal prosthesis for artificial sight includes a study of the factors affecting the structural and functional stability of chronically implanted microelectrode arrays. Although neuron depolarization and propagation of electrical signals have been studied for nearly a century, the use of multielectrode stimulation as a proposed therapy to treat blindness is a frontier area of modern ophthalmology research. Mapping and characterizing the topographic information contained in the electric field potentials and understanding how this information is transmitted and interpreted in the visual cortex is still very much a work in progress. In order to characterize the electrical field patterns generated by the device, an in vitro prototype that mimics several of the physical and chemical parameters of the in vivo visual implant device was fabricated. We carried out multiple electrical measurements in a model 'eye,' beginning with a single electrode, followed by a 9-electrode array structure, both idealized components based on the Argus II retinal implants. Correlating the information contained in the topographic features of the electric fields with psychophysical testing in patients may help reduce the time required for patients to convert the electrical patterns into graphic signals.

  11. Artificial Photosynthesis II -

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

    II - Artificial Photosynthesis II - Joint Center for Artificial Photosynthesis (JCAP) Simulations NathanLewis.png Schematic of a photoelectrochemical cell being designed to harness...

  12. External Photoevaporation of the Solar Nebula II: Effects on Disk Structure and Evolution with Non-Uniform Turbulent Viscosity due to the Magnetorotational Instability

    E-Print Network [OSTI]

    Kalyaan, Anusha; Monga, Nikhil

    2015-01-01

    The structure and evolution of protoplanetary disks, especially the radial flows of gas through them, are sensitive to a number of factors. One that has been considered only occasionally in the literature is external photoevaporation by far-ultraviolet (FUV) radiation from nearby, massive stars, despite the fact that nearly half of all disks will experience photoevaporation. Another effect apparently not considered in the literature is a spatially and temporally varying value of $\\alpha$ in the disk [where the turbulent viscosity $\

  13. 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.

  14. 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.

  15. SECTION 205 FCA 48, AS AMENDED MODEL PROJECT PARTNERSHIP AGREEMENT

    E-Print Network [OSTI]

    US Army Corps of Engineers

    AUTHORITY STRUCTURAL FLOOD RISK MANAGEMENT PROJECTS MODEL HISTORY: 4 October 2006 - Model originally risk management" throughout model; 3) increase the Section 215 limit; and 4) increase the Section 205 of credit; 5) replace text of Article XI and revise text referring to labor laws in Articles II.B.5.g., IV

  16. SECTION 205 FCA 48, AS AMENDED MODEL PROJECT PARTNERSHIP AGREEMENT

    E-Print Network [OSTI]

    US Army Corps of Engineers

    AUTHORITY STRUCTURAL FLOOD RISK MANAGEMENT AND RECREATION PROJECTS MODEL HISTORY: 23 October 2006 - Model risk management" throughout model; 3) increase the Section 215 limit; and 4) increase the Section 205 of credit; 5) replace text of Article XI and revise text referring to labor laws in Articles II.Q.7., IV

  17. 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.

  18. 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 neutronmorereflectivity (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

  19. Modeling, Analysis, and Preservation Techniques for Historic Reinforced Concrete Structures in Seismic Prone Regions Case Study: Augusta Airship Hangar, Sicily

    SciTech Connect (OSTI)

    Cronin, Kelly; Whyte, Catherine [University of California at Berkeley, Department of Civil and Environmental Engineering, 760 Davis Hall (United States); Reiner, Tom [Graduate Engineer, Buro Happold Consulting Engineers, Inc., 9601 Jefferson Blvd., Suite B, Culver City, CA 90232 (United States)

    2008-07-08

    Throughout the world there are hundreds of historic monuments and structures considered to be invaluable and irreplaceable. They are symbols of cultural identity and a means of educating people about history. Preservation of historic monuments and structures is therefore an important part of safeguarding these cultural heritage sites so that they retain their value for future generations.This report discusses a procedure for the investigation of seismic hazards in existing buildings and possible steps that can be taken to avoid damage caused by these hazards. The Augusta Airship Hangar located in Sicily, will be used as a case study however the topics addressed in this paper can be applied to other structures of historic value around the world.First state-of-the-art scanning procedures were used to create scale digital models that were imported into a structural analysis program. Within this program dynamic analyses were performed on the model based on actual ground motions taken close to the site. This data was used to determine the period and mode shapes of the structure. Then a nonlinear analysis, including a static pushover analysis, was implemented on a two-dimensional model of the structural frame. From this analysis the failure mechanisms of the structure were revealed with relation to an allowable roof displacement. The structural integrity of the structure was evaluated based on pre-defined performance goals. Finally multiple suggestions were made how the Augusta Airship Hangar might be repaired and strengthened so that this structure will not be destroyed should an earthquake occur.The results of our study show that historic structures, despite their age, can still be strong and ductile. Also there are a multitude of effective preservation and retrofit techniques that can be used to strengthen these historic structures, should an earthquake occur. Through this study, the Augusta Airship Hangar has proven to be not only a historic symbol for Sicily but also can be used as an example for the rehabilitation of other historic structures. The techniques and processes discussed in this paper can be applied to other historic reinforced concrete structures and can be expanded upon in future investigations.

  20. BNL PREDICTION OF NUPECS FIELD MODEL TESTS OF NPP STRUCTURES SUBJECT TO SMALL TO MODERATE MAGNITUDE EARTHQUAKES.

    SciTech Connect (OSTI)

    XU,J.; COSTANTINO,C.; HOFMAYER,C.; MURPHY,A.; KITADA,Y.

    2003-08-17

    As part of a verification test program for seismic analysis codes for NPP structures, the Nuclear Power Engineering Corporation (NUPEC) of Japan has conducted a series of field model test programs to ensure the adequacy of methodologies employed for seismic analyses of NPP structures. A collaborative program between the United States and Japan was developed to study seismic issues related to NPP applications. The US Nuclear Regulatory Commission (NRC) and its contractor, Brookhaven National Laboratory (BNL), are participating in this program to apply common analysis procedures to predict both free field and soil-structure interaction (SSI) responses to recorded earthquake events, including embedment and dynamic cross interaction (DCI) effects. This paper describes the BNL effort to predict seismic responses of the large-scale realistic model structures for reactor and turbine buildings at the NUPEC test facility in northern Japan. The NUPEC test program has collected a large amount of recorded earthquake response data (both free-field and in-structure) from these test model structures. The BNL free-field analyses were performed with the CARES program while the SSI analyses were preformed using the SASS12000 computer code. The BNL analysis includes both embedded and excavated conditions, as well as the DCI effect, The BNL analysis results and their comparisons to the NUPEC recorded responses are presented in the paper.