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Sample records for lysozyme structural model

  1. Relationship between ?-relaxation and structural stability of lysozyme: Microscopic insight on thermostabilization mechanism by trehalose from Raman spectroscopy experiments

    SciTech Connect (OSTI)

    Hédoux, Alain Paccou, Laurent; Guinet, Yannick

    2014-06-14

    Raman investigations were carried out in the low-frequency and amide I regions on lysozyme aqueous solutions in absence and presence of trehalose. Raman spectroscopy gives the unique opportunity to analyze the protein and solvent dynamics in the low-frequency range while monitoring the unfolding process by capturing the spectrum of the amide I band. From the analysis of the quasielastic intensity, a dynamic change is firstly observed in a highly hydrated protein, around 70?°C, and interpreted in relation with the denaturation mechanism of the protein. The use of heavy water and partly deuterated trehalose gives clear information on protein–trehalose interactions in the native state of lysozyme (at room temperature) and during the thermal denaturation process of lysozyme. At room temperature, it was found that trehalose is preferentially excluded from the protein surface, and has a main effect on the tetrahedral local order of water molecules corresponding to a stiffening of the H-bond network in the solvent. The consequence is a significant reduction of the amplitude of fast relaxational motions, inducing a less marked dynamic transition shifted toward the high temperatures. Upon heating, interaction between trehalose and lysozyme is detected during the solvent penetration within the protein, i.e., while the native globular state softens into a molten globule (MG) state. Addition of trehalose reduces the protein flexibility in the MG state, improving the structural stability of the protein, and inhibiting the protein aggregation.

  2. Effect of alcohols on aqueous lysozyme-lysozyme interactions...

    Office of Scientific and Technical Information (OSTI)

    Effect of alcohols on aqueous lysozyme-lysozyme interactions from static light-scattering measurements Citation Details In-Document Search Title: Effect of alcohols on aqueous...

  3. A zinc complex of heparan sulfate destabilises lysozyme and alters its conformation

    SciTech Connect (OSTI)

    Hughes, Ashley J. [Institute of Integrative Biology, University of Liverpool, Liverpool L69 7ZB (United Kingdom) [Institute of Integrative Biology, University of Liverpool, Liverpool L69 7ZB (United Kingdom); Diamond Light Source Ltd., Diamond House, Didcot, Oxfordshire OX11 0DE (United Kingdom); Hussain, Rohanah [Diamond Light Source Ltd., Diamond House, Didcot, Oxfordshire OX11 0DE (United Kingdom)] [Diamond Light Source Ltd., Diamond House, Didcot, Oxfordshire OX11 0DE (United Kingdom); Cosentino, Cesare; Guerrini, Marco [Istituto di Chimica e Biochimica 'G. Ronzoni', Via G. Colombo 81, Milano 20133 (Italy)] [Istituto di Chimica e Biochimica 'G. Ronzoni', Via G. Colombo 81, Milano 20133 (Italy); Siligardi, Giuliano [Diamond Light Source Ltd., Diamond House, Didcot, Oxfordshire OX11 0DE (United Kingdom)] [Diamond Light Source Ltd., Diamond House, Didcot, Oxfordshire OX11 0DE (United Kingdom); Yates, Edwin A., E-mail: eayates@liv.ac.uk [Institute of Integrative Biology, University of Liverpool, Liverpool L69 7ZB (United Kingdom); Rudd, Timothy R., E-mail: trudd@liv.ac.uk [Institute of Integrative Biology, University of Liverpool, Liverpool L69 7ZB (United Kingdom); Istituto di Chimica e Biochimica 'G. Ronzoni', Via G. Colombo 81, Milano 20133 (Italy)

    2012-09-07

    Highlights: Black-Right-Pointing-Pointer Zinc-heparan sulfate complex destabilises lysozyme, a model amyloid protein. Black-Right-Pointing-Pointer Addition of zinc, without heparan sulfate, stabilises lysozyme. Black-Right-Pointing-Pointer Heparan sulfate cation complexes provide alternative protein folding routes. -- Abstract: The naturally occurring anionic cell surface polysaccharide heparan sulfate is involved in key biological activities and is implicated in amyloid formation. Following addition of Zn-heparan sulfate, hen lysozyme, a model amyloid forming protein, resembled {beta}-rich amyloid by far UV circular dichroism (increased {beta}-sheet: +25%), with a significantly reduced melting temperature (from 68 to 58 Degree-Sign C) by fluorescence shift assay. Secondary structure stability of the Zn-heparan sulfate complex with lysozyme was also distinct from that with heparan sulfate, under stronger denaturation conditions using synchrotron radiation circular dichroism. Changing the cation associated with heparan sulfate is sufficient to alter the conformation and stability of complexes formed between heparan sulfate and lysozyme, substantially reducing the stability of the protein. Complexes of heparan sulfate and cations, such as Zn, which are abundant in the brain, may provide alternative folding routes for proteins.

  4. The active site of hen egg-white lysozyme: flexibility and chemical bonding

    Office of Scientific and Technical Information (OSTI)

    (Journal Article) | SciTech Connect The active site of hen egg-white lysozyme: flexibility and chemical bonding Citation Details In-Document Search Title: The active site of hen egg-white lysozyme: flexibility and chemical bonding Chemical bonding at the active site of lysozyme is analyzed on the basis of a multipole model employing transferable multipole parameters from a database. Large B factors at low temperatures reflect frozen-in disorder, but therefore prevent a meaningful free

  5. N-Terminal T4 Lysozyme Fusion Facilitates Crystallization of...

    Office of Scientific and Technical Information (OSTI)

    N-Terminal T4 Lysozyme Fusion Facilitates Crystallization of a G Protein Coupled Receptor Citation Details In-Document Search Title: N-Terminal T4 Lysozyme Fusion Facilitates...

  6. Structural model of uramarsite

    SciTech Connect (OSTI)

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

    2008-09-15

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

  7. Crystallization of lysozyme with (R)-, (S)- and (RS)-2-methyl-2, 4-pentanediol

    SciTech Connect (OSTI)

    Stauber, Mark; Jakoncic, Jean; Berger, Jacob; Karp, Jerome M.; Axelbaum, Ariel; Sastow, Dahniel; Buldyrev, Sergey V.; Hrnjez, Bruce J.; Asherie, Neer

    2015-03-01

    Crystallization of lysozyme with (R)-2-methyl-2, 4-pentanediol produces more ordered crystals and a higher resolution protein structure than crystallization with (S)-2-methyl-2, 4-pentanediol. The results suggest that chiral interactions with chiral additives are important in protein crystal formation. Chiral control of crystallization has ample precedent in the small-molecule world, but relatively little is known about the role of chirality in protein crystallization. In this study, lysozyme was crystallized in the presence of the chiral additive 2-methyl-2, 4-pentanediol (MPD) separately using the R and S enantiomers as well as with a racemic RS mixture. Crystals grown with (R)-MPD had the most order and produced the highest resolution protein structures. This result is consistent with the observation that in the crystals grown with (R)-MPD and (RS)-MPD the crystal contacts are made by (R)-MPD, demonstrating that there is preferential interaction between lysozyme and this enantiomer. These findings suggest that chiral interactions are important in protein crystallization.

  8. SPAR Model Structural Efficiencies

    SciTech Connect (OSTI)

    John Schroeder; Dan Henry

    2013-04-01

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

  9. Study of lysozyme mobility and binding free energy during adsorption on a graphene surface

    SciTech Connect (OSTI)

    Nakano, C. Masato; Ma, Heng; Wei, Tao

    2015-04-13

    Understanding protein adsorption is a key to the development of biosensors and anti-biofouling materials. Hydration essentially controls the adsorption process on hydrophobic surfaces, but its effect is complicated by various factors. Here, we present an ideal model system to isolate hydration effects—lysozyme adsorption on a flat hydrophobic graphene surface. Our all-atom molecular dynamics and molecular-mechanics/Poisson-Boltzmann surface area computation study reveal that lysozyme on graphene displays much larger diffusivity than in bulk water. Protein's hydration free energy within the first hydration shell is dominated by the protein-water electrostatic interactions and acts as an energy barrier for protein adsorption. On the other hand, the surface tension, especially that from the hydrophobic graphene, can effectively weaken the barrier to promote adsorption.

  10. Snow Micro-Structure Model

    Energy Science and Technology Software Center (OSTI)

    2014-06-25

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

  11. Modified T4 Lysozyme Fusion Proteins Facilitate G Protein-Coupled...

    Office of Scientific and Technical Information (OSTI)

    Facilitate G Protein-Coupled Receptor Crystallogenesis Citation Details In-Document Search Title: Modified T4 Lysozyme Fusion Proteins Facilitate G Protein-Coupled Receptor ...

  12. Crystallization of lysozyme with (R)-, (S)- and (RS)-2-methyl-2,4-pentanediol

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

    Stauber, Mark; Jakoncic, Jean; Berger, Jacob; Karp, Jerome M.; Axelbaum, Ariel; Sastow, Dahniel; Buldyrev, Sergey V.; Hrnjez, Bruce J.; Asherie, Neer

    2015-03-01

    Chiral control of crystallization has ample precedent in the small-molecule world, but relatively little is known about the role of chirality in protein crystallization. In this study, lysozyme was crystallized in the presence of the chiral additive 2-methyl-2,4-pentanediol (MPD) separately using the R and S enantiomers as well as with a racemic RS mixture. Crystals grown with (R)-MPD had the most order and produced the highest resolution protein structures. This result is consistent with the observation that in the crystals grown with (R)-MPD and (RS)-MPD the crystal contacts are made by (R)-MPD, demonstrating that there is preferential interaction between lysozymemore » and this enantiomer. These findings suggest that chiral interactions are important in protein crystallization.« less

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

    Office of Scientific and Technical Information (OSTI)

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

  14. Probing the folded state and mechanical unfolding pathways of T4 lysozyme using all-atom and coarse-grained molecular simulation

    SciTech Connect (OSTI)

    Zheng, Wenjun Glenn, Paul

    2015-01-21

    The Bacteriophage T4 Lysozyme (T4L) is a prototype modular protein comprised of an N-terminal and a C-domain domain, which was extensively studied to understand the folding/unfolding mechanism of modular proteins. To offer detailed structural and dynamic insights to the folded-state stability and the mechanical unfolding behaviors of T4L, we have performed extensive equilibrium and steered molecular dynamics simulations of both the wild-type (WT) and a circular permutation (CP) variant of T4L using all-atom and coarse-grained force fields. Our all-atom and coarse-grained simulations of the folded state have consistently found greater stability of the C-domain than the N-domain in isolation, which is in agreement with past thermostatic studies of T4L. While the all-atom simulation cannot fully explain the mechanical unfolding behaviors of the WT and the CP variant observed in an optical tweezers study, the coarse-grained simulations based on the Go model or a modified elastic network model (mENM) are in qualitative agreement with the experimental finding of greater unfolding cooperativity in the WT than the CP variant. Interestingly, the two coarse-grained models predict different structural mechanisms for the observed change in cooperativity between the WT and the CP variant—while the Go model predicts minor modification of the unfolding pathways by circular permutation (i.e., preserving the general order that the N-domain unfolds before the C-domain), the mENM predicts a dramatic change in unfolding pathways (e.g., different order of N/C-domain unfolding in the WT and the CP variant). Based on our simulations, we have analyzed the limitations of and the key differences between these models and offered testable predictions for future experiments to resolve the structural mechanism for cooperative folding/unfolding of T4L.

  15. Crystallization of lysozyme with (R)-, (S)- and (RS)-2-methyl-2,4-pentanediol

    SciTech Connect (OSTI)

    Stauber, Mark; Jakoncic, Jean; Berger, Jacob; Karp, Jerome M.; Axelbaum, Ariel; Sastow, Dahniel; Buldyrev, Sergey V.; Hrnjez, Bruce J.; Asherie, Neer

    2015-03-01

    Chiral control of crystallization has ample precedent in the small-molecule world, but relatively little is known about the role of chirality in protein crystallization. In this study, lysozyme was crystallized in the presence of the chiral additive 2-methyl-2,4-pentanediol (MPD) separately using the R and S enantiomers as well as with a racemic RS mixture. Crystals grown with (R)-MPD had the most order and produced the highest resolution protein structures. This result is consistent with the observation that in the crystals grown with (R)-MPD and (RS)-MPD the crystal contacts are made by (R)-MPD, demonstrating that there is preferential interaction between lysozyme and this enantiomer. These findings suggest that chiral interactions are important in protein crystallization.

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

    Office of Scientific and Technical Information (OSTI)

    in the Protein Data Bank (PDB) are in general of very high quality as deposited. However, methods for obtaining the best model of a macromolecular structure from a given ...

  17. Dynamics of lysozyme and its hydration water under electric field

    SciTech Connect (OSTI)

    Favi, Pelagie M; Zhang, Qiu; O'Neill, Hugh Michael; Mamontov, Eugene; Omar Diallo, Souleymane; Palmer, Jeremy

    2014-01-01

    The effects of static electric field on the dynamics of lysozyme and its hydration water have been investigated by means of incoherent quasi-elastic neutron scattering (QENS). Measurements were performed on lysozyme samples, hydrated respectively with heavy water (D2O) to capture the protein dynamics, and with light water (H2O), to probe the dynamics of the hydration shell, in the temperature range from 210 < T < 260 K. The hydration fraction in both cases was about 0.38 gram of water per gram of dry protein. The field strengths investigated were respectively 0 kV/mm and 2 kV/mm ( 2 106 V/m) for the protein hydrated with D2O and 0 kV and 1 kV/mm for the H2O-hydrated counterpart. While the overall internal protons dynamics of the protein appears to be unaffected by the application of electric field up to 2 kV/mm, likely due to the stronger intra-molecular interactions, there is also no appreciable quantitative enhancement of the diffusive dynamics of the hydration water, as would be anticipated based on our recent observations in water confined in silica pores under field values of 2.5 kV/mm. This may be due to the difference in surface interactions between water and the two adsorption hosts (silica and protein), or to the existence of a critical threshold field value Ec 2 3 kV/mm for increased molecular diffusion, for which electrical breakdown is a limitation for our sample.

  18. Electronic Structure Modeling of Electrochemical Reactions at

    Office of Scientific and Technical Information (OSTI)

    Electrode/Electrolyte Interfaces in Lithium Ion Batteries (Journal Article) | SciTech Connect Journal Article: Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries Citation Details In-Document Search Title: Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries Authors: Leung, Kevin Publication Date: 2013-01-31 OSTI Identifier: 1105237 DOE Contract Number:

  19. Modified T4 Lysozyme Fusion Proteins Facilitate G Protein-Coupled Receptor

    Office of Scientific and Technical Information (OSTI)

    Crystallogenesis (Journal Article) | SciTech Connect Modified T4 Lysozyme Fusion Proteins Facilitate G Protein-Coupled Receptor Crystallogenesis Citation Details In-Document Search Title: Modified T4 Lysozyme Fusion Proteins Facilitate G Protein-Coupled Receptor Crystallogenesis Authors: Thorsen, Thor Seneca ; Matt, Rachel ; Weis, William I. ; Kobilka, Brian K. [1] + Show Author Affiliations (Stanford-MED) Publication Date: 2014-11-01 OSTI Identifier: 1182298 Resource Type: Journal Article

  20. 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).

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

    Office of Scientific and Technical Information (OSTI)

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

  2. Cracking Molecular Structures with Bright Lights - and a Few Good Eggs |

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

    Department of Energy Cracking Molecular Structures with Bright Lights - and a Few Good Eggs Cracking Molecular Structures with Bright Lights - and a Few Good Eggs June 22, 2012 - 11:04am Addthis This rendering shows a lysozyme structural model against its X-ray diffraction pattern from SLACñ€™s Linac Coherent Light Source (LCLS), a powerful X-ray laser facility. Researchers have achieved high-resolution images of these simple biomolecules using advanced crystallography at LCLS. | Photo by

  3. A Fundamental Investigation on the Structural Dynamics of Model...

    Office of Scientific and Technical Information (OSTI)

    Technical Report: A Fundamental Investigation on the Structural Dynamics of Model Siloxane Networks under Extreme Pressure Citation Details In-Document Search Title: A Fundamental...

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

    Open Energy Info (EERE)

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

  5. MODELING UNDERGROUND STRUCTURE VULNERABILITY IN JOINTED ROCK

    SciTech Connect (OSTI)

    R. SWIFT; D. STEEDMAN

    2001-02-01

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

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

    SciTech Connect (OSTI)

    Touqan, Abdul Razzaq

    2008-07-08

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

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

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

    Do you see what I see? Scientists model brain structure to help computers recognize ... Introspectively, we know that the human brain solves this problem very well. We only have ...

  8. Continuous mutual improvement of macromolecular structure models in the PDB

    Office of Scientific and Technical Information (OSTI)

    and of X-ray crystallographic software: The dual role of deposited experimental data (Journal Article) | SciTech Connect Continuous mutual improvement of macromolecular structure models in the PDB and of X-ray crystallographic software: The dual role of deposited experimental data Citation Details In-Document Search Title: Continuous mutual improvement of macromolecular structure models in the PDB and of X-ray crystallographic software: The dual role of deposited experimental data Accurate

  9. Simplified Protein Models: Predicting Folding Pathways and Structure Using

    Office of Scientific and Technical Information (OSTI)

    Amino Acid Sequences (Journal Article) | DOE PAGES Simplified Protein Models: Predicting Folding Pathways and Structure Using Amino Acid Sequences Title: Simplified Protein Models: Predicting Folding Pathways and Structure Using Amino Acid Sequences Authors: Adhikari, Aashish N. ; Freed, Karl F. ; Sosnick, Tobin R. Publication Date: 2013-07-11 OSTI Identifier: 1103786 Type: Publisher's Accepted Manuscript Journal Name: Physical Review Letters Additional Journal Information: Journal Volume:

  10. A Fundamental Investigation on the Structural Dynamics of Model Siloxane

    Office of Scientific and Technical Information (OSTI)

    Networks under Extreme Pressure (Technical Report) | SciTech Connect Technical Report: A Fundamental Investigation on the Structural Dynamics of Model Siloxane Networks under Extreme Pressure Citation Details In-Document Search Title: A Fundamental Investigation on the Structural Dynamics of Model Siloxane Networks under Extreme Pressure Authors: Harley, S J ; Lewicki, J P Publication Date: 2013-04-24 OSTI Identifier: 1097752 Report Number(s): LLNL-TR-640514 DOE Contract Number:

  11. 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.

  12. 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.

  13. 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.

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

    SciTech Connect (OSTI)

    Munaò, Gianmarco; Urbic, Tomaz

    2015-06-07

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

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

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

    Carlberg, Kevin; Tuminaro, Ray; Boggs, Paul

    2015-03-11

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

  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. Modeling the initiation and growth of delaminations in composite structures

    SciTech Connect (OSTI)

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

    1996-01-01

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

  19. Reduced order modeling of fluid/structure interaction.

    SciTech Connect (OSTI)

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

    2009-11-01

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

  20. Microsoft Word - OWC structural model SAND2014-18082.docx

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

    8082 Unlimited Release Printed September 2014 Oscillating Water Column Structural Model Guild Copeland, Diana Bull, Richard Jepsen, and Margaret Gordon Prepared by Sandia National Laboratories Albuquerque, New Mexico 87185 and Livermore, California 94550 Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under

  1. 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.

  2. 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.

  3. 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 molecule’s 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 molecule’s 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 electron’s 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 molecule’s 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

  4. 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.

  5. 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)

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

    SciTech Connect (OSTI)

    Bolisetti, Chandrakanth; Coleman, Justin Leigh

    2015-06-01

    Risk calculations should focus on providing best estimate results, and associated insights, for evaluation and decision-making. Specifically, seismic probabilistic risk assessments (SPRAs) are intended to provide best estimates of the various combinations of structural and equipment failures that can lead to a seismic induced core damage event. However, in some instances the current SPRA approach has large uncertainties, and potentially masks other important events (for instance, it was not the seismic motions that caused the Fukushima core melt events, but the tsunami ingress into the facility). SPRA’s are performed by convolving the seismic hazard (this is the estimate of all likely damaging earthquakes at the site of interest) with the seismic fragility (the conditional probability of failure of a structure, system, or component given the occurrence of earthquake ground motion). In this calculation, there are three main pieces to seismic risk quantification, 1) seismic hazard and nuclear power plants (NPPs) response to the hazard, 2) fragility or capacity of structures, systems and components (SSC), and 3) systems analysis. Two areas where NLSSI effects may be important in SPRA calculations are, 1) when calculating in-structure response at the area of interest, and 2) calculation of seismic fragilities (current fragility calculations assume a lognormal distribution for probability of failure of components). Some important effects when using NLSSI in the SPRA calculation process include, 1) gapping and sliding, 2) inclined seismic waves coupled with gapping and sliding of foundations atop soil, 3) inclined seismic waves coupled with gapping and sliding of deeply embedded structures, 4) soil dilatancy, 5) soil liquefaction, 6) surface waves, 7) buoyancy, 8) concrete cracking and 9) seismic isolation The focus of the research task presented here-in is on implementation of NLSSI into the SPRA calculation process when calculating in-structure response at the area of interest. The specific nonlinear soil behavior included in the NLSSI calculation presented in this report is gapping and sliding. Other NLSSI effects are not included in the calculation. The results presented in this report document initial model runs in the linear and nonlinear analysis process. Final comparisons between traditional and advanced SPRA will be presented in the September 30th deliverable.

  7. Kinetics of temperature response of PEO-b-PNIPAM-b-PAA triblock terpolymer aggregates and of their complexes with lysozyme

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

    Papagiannopoulos, Aristeidis; Meristoudi, Anastasia; Hong, Kunlun; Pispas, Stergios

    2015-12-18

    We present the kinetics of temperature response of a PEO-b-PNIPAM-b-PAA triblock terpolymer and of its complexes with lysozyme in aqueous solution. It is found that during the coil-to-globule transition of PNIPAM new bonds within the polymer aggregates are created, making the transition of the aggregates partially irreversible. This effect is also found for the protein loaded PEO-b-PNIPAM-b-PAA aggregates whereas in this case protein globules appear to enhance the formation of bonds, making the transition totally irreversible. The internal dynamics of both aggregates and complexes are “frozen” once the temperature is increased upon PINIPAM's LCST in water and remain so evenmore » when the temperature drops below LCST. As a result, we investigate the complexation kinetics of lysozyme and PEO-b-PNIPAM-b-PAA and observe that it occurs in two stages, one where protein globules adsorb on single pre-formed aggregates and one where protein globules cause inter-aggregate clustering.« less

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

    SciTech Connect (OSTI)

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

    2006-06-26

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

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

    SciTech Connect (OSTI)

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

    2014-07-28

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

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

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

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

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

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

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

    2015-12-08

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

  12. The active site of hen egg-white lysozyme: flexibility and chemical...

    Office of Scientific and Technical Information (OSTI)

    important consequence for electron-density analysis of protein crystals is that multipole parameters cannot be independently varied in a meaningful way in structure refinements. ...

  13. 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 k·p 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.

  14. 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.

  15. Implications of Model Structure and Detail for Utility Planning: Scenario Case Studies Using the Resource Planning Model

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

    Implications of Model Structure and Detail for Utility Planning: Scenario Case Studies Using the Resource Planning Model Trieu Mai, Clayton Barrows, Anthony Lopez, Elaine Hale, Mark Dyson, and Kelly Eurek National Renewable Energy Laboratory Technical Report NREL/TP-6A20-63972 April 2015 NREL is a national laboratory of the U.S. Department of Energy Office of Energy Efficiency & Renewable Energy Operated by the Alliance for Sustainable Energy, LLC This report is available at no cost from the

  16. 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)

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

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

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

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

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

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

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

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

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

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

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

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

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

    SciTech Connect (OSTI)

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

    2015-01-20

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

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

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

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

    2015-01-20

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

  3. 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.

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

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

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

    2014-10-03

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

  5. 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).

  6. 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; Šulc, 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.

  7. 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.

  8. 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.

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

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

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

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

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

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

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

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

    of Get3 Model for Eukaryotic Tail-anchored Protein Binding Based on the Structure of Get3 Targeting of newly synthesized membrane proteins to the endoplasmic reticulum (ER) is an important cellular process. Most membrane proteins are recognized and targeted co-translationally by the signal recognition particle (SRP). A number of membrane proteins (eg. SNAREs, apoptosis factors, and protein translocation components) are 'tail-anchored' by a single carboxy-terminal transmembrane domain. Due to

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

    SciTech Connect (OSTI)

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

    1996-12-01

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

  13. 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.

  14. 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.

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

    SciTech Connect (OSTI)

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

    2015-09-03

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

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

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

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

    2015-09-03

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

  17. 8th Annual Glycoscience Symposium: Integrating Models of Plant Cell Wall Structure, Biosynthesis and Assembly

    SciTech Connect (OSTI)

    Azadi, Paratoo

    2015-09-24

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

  18. 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.

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

    SciTech Connect (OSTI)

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

    2003-07-01

    A Chemical-structure-based PolyUrethane Foam (CPUF) decomposition model has been developed to predict the fire-induced response of rigid, closed-cell polyurethane foam-filled systems. The model, developed for the B-61 and W-80 fireset foam, is based on a cascade of bondbreaking reactions that produce CO2. Percolation theory is used to dynamically quantify polymer fragment populations of the thermally degrading foam. The partition between condensed-phase polymer fragments and gas-phase polymer fragments (i.e. vapor-liquid split) was determined using a vapor-liquid equilibrium model. The CPUF decomposition model was implemented into the finite element (FE) heat conduction codes COYOTE and CALORE, which support chemical kinetics and enclosure radiation. Elements were removed from the computational domain when the calculated solid mass fractions within the individual finite element decrease below a set criterion. Element removal, referred to as ?element death,? creates a radiation enclosure (assumed to be non-participating) as well as a decomposition front, which separates the condensed-phase encapsulant from the gas-filled enclosure. All of the chemistry parameters as well as thermophysical properties for the CPUF model were obtained from small-scale laboratory experiments. The CPUF model was evaluated by comparing predictions to measurements. The validation experiments included several thermogravimetric experiments at pressures ranging from ambient pressure to 30 bars. Larger, component-scale experiments were also used to validate the foam response model. The effects of heat flux, bulk density, orientation, embedded components, confinement and pressure were measured and compared to model predictions. Uncertainties in the model results were evaluated using a mean value approach. The measured mass loss in the TGA experiments and the measured location of the decomposition front were within the 95% prediction limit determined using the CPUF model for all of the experiments where the decomposition gases were vented sufficiently. The CPUF model results were not as good for the partially confined radiant heat experiments where the vent area was regulated to maintain pressure. Liquefaction and flow effects, which are not considered in the CPUF model, become important when the decomposition gases are confined.

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

    SciTech Connect (OSTI)

    Sánchez-Arriaga, G.

    2013-10-15

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

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

    SciTech Connect (OSTI)

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

    1996-08-23

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

  2. 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 Ć and an overall minimum RMSD of 1.9 Ć 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.

  3. 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.

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

    SciTech Connect (OSTI)

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

    1996-05-01

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

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

    SciTech Connect (OSTI)

    Ruiz, Patricia; Mumtaz, Moiz; Gombar, Vijay

    2011-07-15

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

  6. 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.

  7. 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.

  8. 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; Vaßen, Robert; Buchkremer, Hans Peter [Forschungszentrum Jülich, Institute of Energy and Climate Research (IEK-1), 52425 Jülich (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.

  9. 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.

  10. 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.

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

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

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

    2014-12-09

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

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

    SciTech Connect (OSTI)

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

    2015-04-23

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

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

    SciTech Connect (OSTI)

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

    2012-11-10

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

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

    SciTech Connect (OSTI)

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

    2015-07-20

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

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

    SciTech Connect (OSTI)

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

    2015-07-20

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

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

    SciTech Connect (OSTI)

    Damiani, R.

    2014-03-01

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

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

    SciTech Connect (OSTI)

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

    1992-03-01

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

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

    SciTech Connect (OSTI)

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

    2012-07-01

    The single-shell tanks at the Hanford Site (in Washington State, USA) were constructed between 1943 and 1964 and are well beyond their estimated 25 year design life. This article discusses the structural analysis approach and modeling challenges encountered during the ongoing analysis of record for evaluating the structural integrity of the single-shell tanks. There are several geometrical and material nonlinearities and uncertainties to be dealt with while performing the modern finite element analysis of these tanks. The analysis takes into account the temperature history of the tanks and allowable mechanical operating loads for proper estimation of creep strains and thermal degradation of material properties. The loads prescribed in the analysis of record models also include anticipated loads that may occur during waste retrieval and closure. Due to uncertainty in a number of modeling details, sensitivity studies were conducted to address questions related to boundary conditions that realistically or conservatively represent the influence of surrounding tanks in a tank farm, the influence of backfill excavation slope, the extent of backfill and the total extent of undisturbed soil surrounding the backfill. Because of the limited availability of data on the thermal and operating history for many of the individual tanks, some of the data was assumed or interpolated. However, the models developed for the analysis of record represent the bounding scenarios and include the loading conditions that the tanks were subjected to or anticipated. The modeling refinement techniques followed in the analysis of record resulted in conservative estimates for force and moment demands at various sections in the concrete tanks. This article discusses the modeling aspects related to Type-II and Type-III single-shell tanks. The modeling techniques, methodology and evaluation criteria developed for evaluating the structural integrity of single-shell tanks at Hanford are in general applicable to other similar tanks or underground concrete storage structures. This article presented the details of the finite element models and analysis approach followed during the ongoing effort to establish structural integrity of single shell tanks at the Hanford site. The details of the material constitutive models applicable to the underground Hanford concrete tanks that capture the thermal and creep induce degradation are also presented. The thermal profiles were developed based on the available tank temperature data for the Type II and Type III single-shell tanks, and they were chosen to yield conservative demands under the thermal and operating loads analysis of these tanks. Sensitivity studies were conducted to address two issues regarding the soils modeled around the single-shell tanks. The results indicate that excluding the boundary separating the backfill soil from the undisturbed soil will result in conservative demands (plots 14b and 14c green lines for circumferential Demand/Capacity ratios). The radial extent study indicated that the soil model extending to 240 ft gave more conservative results than the model with 62 ft of soil (plots 17a and 17c magenta lines for hoop Demand/Capacity ratios). Based on these results, a 240 ft far-field soil boundary with backfill throughout the lateral extent was recommended and used for the finite element models used in the Type-II and Type-III analyses of record. The modeling effort and sensitivity studies discussed in this article helped in developing bounding models for the structural integrity evaluation of single shell tanks at the Hanford site. (authors)

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

    SciTech Connect (OSTI)

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

    2014-10-10

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

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

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

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

    2014-10-10

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

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

    SciTech Connect (OSTI)

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

    2012-03-01

    Abstract: A total of 149 tanks out of 177 at the Hanford Site (in Washington State, USA) belong to the first generation of underground nuclear waste storage tanks known as single shell tanks (SSTs). These tanks were constructed between 1943 and 1964 and are well beyond their design life. All the SSTs had been removed from active service by November 1980 and have been later interim stabilized by removing the pumpable liquids. The remaining waste in the tanks is in the form of salt cake and sludge awaiting r permanent disposal.. The evaluation of the structural integrity of these tanks is of utmost importance not only for the continued safe storage of the waste until waste retrieval and closure, but also to assure safe retrieval and closure operations. This article discusses the structural analysis approach, modeling challenges and issues encountered during the ongoing analysis of record (AOR) for evaluating the structural integrity of the SSTs. There are several geometrical and material nonlinearities and uncertainties to be dealt with while performing the modern finite element analysis of these tanks. Several studies were conducted to refine the models in order to minimize modeling artifacts introduced by soil arching, boundary effects, concrete cracking, and concrete-soil interface behavior. The analysis takes into account the temperature history of the tanks and allowable mechanical operating loads of these tanks for proper estimation of creep strains and thermal degradation of material properties. The loads imposed in the AOR models also include anticipated loads that these tanks may see during waste retrieval and closure. Due to uncertainty in a number of inputs to the models, sensitivity studies were conducted to address questions related to the boundary conditions to realistically or conservatively represent the influence of surrounding tanks in a tank farm, the influence of backfill excavation slope, the extent of backfill and the total extent of undisturbed soil surrounding the backfill. The article also discusses the criteria and design standards used for evaluating the structural integrity of these underground concrete tanks. Because of the non-availability of complete data on the thermal and operating history for many of the individual tanks, some of the data was assumed or interpolated. However, the models developed for the analysis of record represent the bounding scenarios and include the worst and extreme loading cases that the tanks were subjected to or anticipated. The modeling refinement techniques followed in the AOR resulted in conservative estimates for force and moment demands at various sections in the concrete tanks. The SSTs are classified into 4 types as per their configuration and capacity. This article discusses the modeling aspects related to two types of SSTs that have been analyzed until now. The TOLA results combined with seismic demands from seismic analysis for the analysis of record indicate that the tanks analyzed are structurally stable as per the evaluation criteria established. These results are presented in a separate article. The modeling techniques, methodology and evaluation criteria developed for evaluating the structural integrity of SSTs at Hanford are in general applicable to any similar tanks or underground concrete storage structures.

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

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

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

    2015-07-20

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

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

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

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

    2014-06-27

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

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

    SciTech Connect (OSTI)

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

    2012-08-15

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

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

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

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

    2015-11-06

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

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

    Broader source: Energy.gov [DOE]

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

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

    SciTech Connect (OSTI)

    1995-08-01

    The RELAP5 code has been developed for best estimate transient simulation of light water reactor coolant systems during postulated accidents. The code models the coupled behavior of the reactor coolant system and the core for loss-of-coolant accidents, and operational transients, such as anticipated transient without scram, loss of offsite power, loss of feedwater, and loss of flow. A generic modeling, approach is used that permits simulating a variety of thermal hydraulic systems. Control system and secondary system components are included to permit modeling of plant controls, turbines, condensers, and secondary feedwater systems. RELAP5/MOD3 code documentation is divided into seven volumes: Volume I provides modeling theory and associated numerical schemes.

  8. Modeling and Algorithmic Approaches to Constitutively-Complex, Micro-structured Fluids

    SciTech Connect (OSTI)

    Forest, Mark Gregory [University of North Carolina at Chapel Hill] [University of North Carolina at Chapel Hill

    2014-05-06

    The team for this Project made significant progress on modeling and algorithmic approaches to hydrodynamics of fluids with complex microstructure. Our advances are broken down into modeling and algorithmic approaches. In experiments a driven magnetic bead in a complex fluid accelerates out of the Stokes regime and settles into another apparent linear response regime. The modeling explains the take-off as a deformation of entanglements, and the longtime behavior is a nonlinear, far-from-equilibrium property. Furthermore, the model has predictive value, as we can tune microstructural properties relative to the magnetic force applied to the bead to exhibit all possible behaviors. Wave-theoretic probes of complex fluids have been extended in two significant directions, to small volumes and the nonlinear regime. Heterogeneous stress and strain features that lie beyond experimental capability were studied. It was shown that nonlinear penetration of boundary stress in confined viscoelastic fluids is not monotone, indicating the possibility of interlacing layers of linear and nonlinear behavior, and thus layers of variable viscosity. Models, algorithms, and codes were developed and simulations performed leading to phase diagrams of nanorod dispersion hydrodynamics in parallel shear cells and confined cavities representative of film and membrane processing conditions. Hydrodynamic codes for polymeric fluids are extended to include coupling between microscopic and macroscopic models, and to the strongly nonlinear regime.

  9. A surface structural approach to ion adsorption: The charge distribution (CD) model

    SciTech Connect (OSTI)

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

    1996-05-10

    Cation and anion adsorption at the solid/solution interface of metal hydroxides plays an important role in several fields of chemistry, including colloid and interface chemistry, soil chemistry and geochemistry, aquatic chemistry, environmental chemistry, catalysis, and chemical engineering. An ion adsorption model for metal hydroxides has been developed which deals with the observation that in the case of inner sphere complex formation only part of the surface complex is incorporated into the surface by a ligand exchange reaction while the other part is located in the Stern layer. The charge distribution (CD) concept of Pauling, used previously in the multi site complexation (MUSIC) model approach, is extended to account for adsorbed surface complexes. In the new model, surface complexes are not treated as point charges, but are considered as having a spatial distribution of charge in the interfacial region. The new CD model can describe within a single conceptual framework all important experimental adsorption phenomena, taking into account the chemical composition of the crystal surface. The CD model has been applied to one of the most difficult and challenging ion adsorption phenomena, i.e., PO{sub 4} adsorption on goethite, and successfully describes simultaneously the basic charging behavior of goethite, the concentration, pH, and salt dependency of adsorption, the shifts in the zeta potentials and isoelectric point (IEP), and the OH/P exchange ratio. This is all achieved within the constraint that the experimental surface speciation found from in situ IR spectroscopy is also described satisfactorily.

  10. Reducing computation in an i-vector speaker recognition system using a tree-structured universal background model

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

    McClanahan, Richard; De Leon, Phillip L.

    2014-08-20

    The majority of state-of-the-art speaker recognition systems (SR) utilize speaker models that are derived from an adapted universal background model (UBM) in the form of a Gaussian mixture model (GMM). This is true for GMM supervector systems, joint factor analysis systems, and most recently i-vector systems. In all of the identified systems, the posterior probabilities and sufficient statistics calculations represent a computational bottleneck in both enrollment and testing. We propose a multi-layered hash system, employing a tree-structured GMM–UBM which uses Runnalls’ Gaussian mixture reduction technique, in order to reduce the number of these calculations. Moreover, with this tree-structured hash, wemore » can trade-off reduction in computation with a corresponding degradation of equal error rate (EER). As an example, we also reduce this computation by a factor of 15× while incurring less than 10% relative degradation of EER (or 0.3% absolute EER) when evaluated with NIST 2010 speaker recognition evaluation (SRE) telephone data.« less

  11. Dynamic modeling of injection-induced fault reactivation and ground motion and impact on surface structures and human perception

    SciTech Connect (OSTI)

    Rutqvist, Jonny; Cappa, Frederic; Rinaldi, Antonio P.; Godano, Maxime

    2014-12-31

    We summarize recent modeling studies of injection-induced fault reactivation, seismicity, and its potential impact on surface structures and nuisance to the local human population. We used coupled multiphase fluid flow and geomechanical numerical modeling, dynamic wave propagation modeling, seismology theories, and empirical vibration criteria from mining and construction industries. We first simulated injection-induced fault reactivation, including dynamic fault slip, seismic source, wave propagation, and ground vibrations. From co-seismic average shear displacement and rupture area, we determined the moment magnitude to about Mw = 3 for an injection-induced fault reactivation at a depth of about 1000 m. We then analyzed the ground vibration results in terms of peak ground acceleration (PGA), peak ground velocity (PGV), and frequency content, with comparison to the U.S. Bureau of Mines’ vibration criteria for cosmetic damage to buildings, as well as human-perception vibration limits. For the considered synthetic Mw = 3 event, our analysis showed that the short duration, high frequency ground motion may not cause any significant damage to surface structures, and would not cause, in this particular case, upward CO2 leakage, but would certainly be felt by the local population.

  12. Dynamic modeling of injection-induced fault reactivation and ground motion and impact on surface structures and human perception

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

    Rutqvist, Jonny; Cappa, Frederic; Rinaldi, Antonio P.; Godano, Maxime

    2014-12-31

    We summarize recent modeling studies of injection-induced fault reactivation, seismicity, and its potential impact on surface structures and nuisance to the local human population. We used coupled multiphase fluid flow and geomechanical numerical modeling, dynamic wave propagation modeling, seismology theories, and empirical vibration criteria from mining and construction industries. We first simulated injection-induced fault reactivation, including dynamic fault slip, seismic source, wave propagation, and ground vibrations. From co-seismic average shear displacement and rupture area, we determined the moment magnitude to about Mw = 3 for an injection-induced fault reactivation at a depth of about 1000 m. We then analyzed themore » ground vibration results in terms of peak ground acceleration (PGA), peak ground velocity (PGV), and frequency content, with comparison to the U.S. Bureau of Mines’ vibration criteria for cosmetic damage to buildings, as well as human-perception vibration limits. For the considered synthetic Mw = 3 event, our analysis showed that the short duration, high frequency ground motion may not cause any significant damage to surface structures, and would not cause, in this particular case, upward CO2 leakage, but would certainly be felt by the local population.« less

  13. Description and assessment of structural and temperature models in the FRAP-T6 code. [PWR; BWR

    SciTech Connect (OSTI)

    Siefken, L.J.

    1983-01-01

    The FRAP-T6 code was developed at the Idaho National Engineering Laboratory (INEL) for the purpose of calculating the transient performance of light water reactor fuel rods during reactor transients ranging from mild operational transients to severe hypothetical loss-of-coolant accidents. An important application of the FRAP-T6 code is to calculate the structural performance of fuel rod cladding. The capabilities of the FRAP-T6 code are assessed by comparisons of code calculations with the measurements of several hundred in-pile experiments on fuel rods. The results of the assessments show that the code accurately and efficiently models the structural and thermal response of fuel rods.

  14. Model Based Structural Evaluation & Design of Overpack Container for Bag-Buster Processing of TRU Waste Drums

    SciTech Connect (OSTI)

    D. T. Clark; A. S. Siahpush; G. L. Anderson

    2004-07-01

    This paper describes a materials and computational model based analysis utilized to design an engineered “overpack” container capable of maintaining structural integrity for confinement of transuranic wastes undergoing the cryo-vacuum stress based “Bag-Buster” process and satisfying DOT 7A waste package requirements. The engineered overpack is a key component of the “Ultra-BagBuster” process/system being commercially developed by UltraTech International for potential DOE applications to non-intrusively breach inner confinement layers (poly bags/packaging) within transuranic (TRU) waste drums. This system provides a lower cost/risk approach to mitigate hydrogen gas concentration buildup limitations on transport of high alpha activity organic transuranic wastes. Four evolving overpack design configurations and two materials (low carbon steel and 300 series stainless) were considered and evaluated using non-linear finite element model analyses of structural response. Properties comparisons show that 300-series stainless is required to provide assurance of ductility and structural integrity at both room and cryogenic temperatures. The overpack designs were analyzed for five accidental drop impact orientations onto an unyielding surface (dropped flat on bottom, bottom corner, side, top corner, and top). The first three design configurations failed the bottom and top corner drop orientations (flat bottom, top, and side plates breached or underwent material failure). The fourth design utilized a protruding rim-ring (skirt) below the overpack’s bottom plate and above the overpack’s lid plate to absorb much of the impact energy and maintained structural integrity under all accidental drop loads at both room and cryogenic temperature conditions. Selected drop testing of the final design will be required to confirm design performance.

  15. Exploration and Modeling of Structural changes in Waste Glass Under Corrosion

    SciTech Connect (OSTI)

    Pantano, Carlos; Ryan, Joseph; Strachan, Denis

    2013-11-10

    Vitrification is currently the world-wide treatment of choice for the disposition of high-level nuclear wastes. In glasses, radionuclides are atomistically bonded into the solid, resulting in a highly durable product, with borosilicate glasses exhibiting particularly excellent durability in water. Considering that waste glass is designed to retain the radionuclides within the waste form for long periods, it is important to understand the long-term stability of these materials when they react in the environment, especially in the presence of water. Based on a number of previous studies, there is general consensus regarding the mechanisms controlling the initial rate of nuclear waste glass dissolution. Agreement regarding the cause of the observed decrease in dissolution rate at extended times, however, has been elusive. Two general models have been proposed to explain this behavior, and it has been concluded that both concepts are valid and must be taken into account when considering the decrease in dissolution rate. Furthermore, other processes such as water diffusion, ion exchange, and precipitation of mineral phases onto the glass surface may occur in parallel with dissolution of the glass and can influence long-term performance. Our proposed research will address these issues through a combination of aqueous-phase dissolution/reaction experiments and probing of the resulting surface layers with state-of-the-art analytical methods. These methods include solid-state nuclear magnetic resonance (SSNMR) and time-of-flight secondary ion mass spectrometry (TOF-SIMS). The resulting datasets will then be coupled with computational chemistry and reaction-rate modeling to address the most persistent uncertainties in the understanding of glass corrosion, which indeed have limited the performance of the best corrosion models to date. With an improved understanding of corrosion mechanisms, models can be developed and improved that, while still conservative, take advantage of the inherent durability of the waste form to enable secure repositories to be engineered with a much higher density of waste disposition. We propose the synthesis, corrosion, and characterization of two sets of glass samples— containing approximately 8 single-component oxides each—as models for corrosion studies of more complicated glass systems (which can contain in excess of 25 single-component ingredients). Powdered samples and millimeter- sized coupons of these simpler glasses will be corroded in solutions that begin at circumneutral pH, but are known to increase in alkalinity as corrosion proceeds and saturation in silica species is approached. Through carefully selected isotopic substitutions with nuclides that are readily detected with SSNMR and TOF-SIMS methods, we will be able to follow the diffusion of atoms into and out of the reacted surface layers of these glasses and provide new data for testing with existing reaction models. The models can then be further extended or updated to take our new data into account, allowing the existing long-term glass corrosion models to more accurately reflect the extraordinary durability of these systems. With improved models, a significant opportunity exists to better utilize the storage volume of any geologic repository.

  16. Federal and State Structures to Support Financing Utility-Scale Solar Projects and the Business Models Designed to Utilize Them

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

    Federal and State Structures to Support Financing Utility-Scale Solar Projects and the Business Models Designed to Utilize Them Michael Mendelsohn and Claire Kreycik Technical Report NREL/TP-6A20-48685 April 2012 NREL is a national laboratory of the U.S. Department of Energy, Office of Energy Efficiency & Renewable Energy, operated by the Alliance for Sustainable Energy, LLC. National Renewable Energy Laboratory 15013 Denver West Parkway Golden, Colorado 80401 303-275-3000 * www.nrel.gov

  17. Federal and State Structures to Support Financing Utility-Scale Solar Projects and the Business Models Designed to Utilize Them

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

    Federal and State Structures to Support Financing Utility-Scale Solar Projects and the Business Models Designed to Utilize Them Michael Mendelsohn and Claire Kreycik Technical Report NREL/TP-6A20-48685 April 2012 NREL is a national laboratory of the U.S. Department of Energy, Office of Energy Efficiency & Renewable Energy, operated by the Alliance for Sustainable Energy, LLC. National Renewable Energy Laboratory 15013 Denver West Parkway Golden, Colorado 80401 303-275-3000 * www.nrel.gov

  18. Data Collection Handbook to Support Modeling Impacts of Radioactive Material in Soil and Building Structures

    SciTech Connect (OSTI)

    Yu, Charley; Kamboj, Sunita; Wang, Cheng; Cheng, Jing-Jy

    2015-09-01

    This handbook is an update of the 1993 version of the Data Collection Handbook and the Radionuclide Transfer Factors Report to support modeling the impact of radioactive material in soil. Many new parameters have been added to the RESRAD Family of Codes, and new measurement methodologies are available. A detailed review of available parameter databases was conducted in preparation of this new handbook. This handbook is a companion document to the user manuals when using the RESRAD (onsite) and RESRAD-OFFSITE code. It can also be used for RESRAD-BUILD code because some of the building-related parameters are included in this handbook. The RESRAD (onsite) has been developed for implementing U.S. Department of Energy Residual Radioactive Material Guidelines. Hydrogeological, meteorological, geochemical, geometrical (size, area, depth), crops and livestock, human intake, source characteristic, and building characteristic parameters are used in the RESRAD (onsite) code. The RESRAD-OFFSITE code is an extension of the RESRAD (onsite) code and can also model the transport of radionuclides to locations outside the footprint of the primary contamination. This handbook discusses parameter definitions, typical ranges, variations, and measurement methodologies. It also provides references for sources of additional information. Although this handbook was developed primarily to support the application of RESRAD Family of Codes, the discussions and values are valid for use of other pathway analysis models and codes.

  19. 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.

  20. Modeling the thermal and structural response of engineered systems to abnormal environments

    SciTech Connect (OSTI)

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

    1993-10-01

    Sandia National Laboratories (SNL) is engaged actively in research to improve the ability to accurately predict the response of engineered systems to thermal and structural abnormal environments. Abnormal environments that will be addressed in this paper include: fire, impact, and puncture by probes and fragments, as well as a combination of all of the above. Historically, SNL has demonstrated the survivability of engineered systems to abnormal environments using a balanced approach between numerical simulation and testing. It is necessary to determine the response of engineered systems in two cases: (1) to satisfy regulatory specifications, and (2) to enable quantification of a probabilistic risk assessment (PRA). In a regulatory case, numerical simulation of system response is generally used to guide the system design such that the system will respond satisfactorily to the specified regulatory abnormal environment. Testing is conducted at the regulatory abnormal environment to ensure compliance.

  1. Water versus DNA: New insights into proton track-structure modeling in radiobiology and radiotherapy

    SciTech Connect (OSTI)

    Champion, Christophe; Galassi, Mariel E.; Weck, Philippe F.; Fojon, Omar A.; Hanssen, Jocelyn; Rivarola, Roberto D.

    2015-09-25

    Water is a common surrogate of DNA for modelling the charged particle-induced ionizing processes in living tissue exposed to radiations. The present study aims at scrutinizing the validity of this approximation and then revealing new insights into proton-induced energy transfers by a comparative analysis between water and realistic biological medium. In this context, a self-consistent quantum mechanical modelling of the ionization and electron capture processes is reported within the continuum distorted wave-eikonal initial state framework for both isolated water molecules and DNA components impacted by proton beams. Their respective probability of occurrence-expressed in terms of total cross sections-as well as their energetic signature (potential and kinetic) are assessed in order to clearly emphasize the differences existing between realistic building blocks of living matter and the controverted water-medium surrogate. Thus the consequences in radiobiology and radiotherapy will be discussed in particular in view of treatment planning refinement aiming at better radiotherapy strategies.

  2. Water versus DNA: New insights into proton track-structure modeling in radiobiology and radiotherapy

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

    Champion, Christophe; Quinto, Michele A.; Monti, Juan M.; Galassi, Mariel E.; Weck, Philippe F.; Fojon, Omar A.; Hanssen, Jocelyn; Rivarola, Roberto D.

    2015-09-25

    Water is a common surrogate of DNA for modelling the charged particle-induced ionizing processes in living tissue exposed to radiations. The present study aims at scrutinizing the validity of this approximation and then revealing new insights into proton-induced energy transfers by a comparative analysis between water and realistic biological medium. In this context, a self-consistent quantum mechanical modelling of the ionization and electron capture processes is reported within the continuum distorted wave-eikonal initial state framework for both isolated water molecules and DNA components impacted by proton beams. Their respective probability of occurrence-expressed in terms of total cross sections-as well asmore » their energetic signature (potential and kinetic) are assessed in order to clearly emphasize the differences existing between realistic building blocks of living matter and the controverted water-medium surrogate. Thus the consequences in radiobiology and radiotherapy will be discussed in particular in view of treatment planning refinement aiming at better radiotherapy strategies.« less

  3. From screen to structure with a harvestable microfluidic device

    SciTech Connect (OSTI)

    Stojanoff V.; Jakonic, J.; Oren, D.A.; Nagarajan, V.; Navarro Poulsen, J.C.; Adams-Cioaba, M.A.; Bergfors, T. and Sommer, M.O.A.

    2011-06-21

    Advances in automation have facilitated the widespread adoption of high-throughput vapor-diffusion methods for initial crystallization screening. However, for many proteins, screening thousands of crystallization conditions fails to yield crystals of sufficient quality for structural characterization. Here, the rates of crystal identification for thaumatin, catalase and myoglobin using microfluidic Crystal Former devices and sitting-drop vapour-diffusion plates are compared. It is shown that the Crystal Former results in a greater number of identified initial crystallization conditions compared with vapor diffusion. Furthermore, crystals of thaumatin and lysozyme obtained in the Crystal Former were used directly for structure determination both in situ and upon harvesting and cryocooling. On the basis of these results, a crystallization strategy is proposed that uses multiple methods with distinct kinetic trajectories through the protein phase diagram to increase the output of crystallization pipelines.

  4. Symmetric structure of field algebra of G-spin models determined by a normal subgroup

    SciTech Connect (OSTI)

    Xin, Qiaoling Jiang, Lining

    2014-09-15

    Let G be a finite group and H a normal subgroup. D(H; G) is the crossed product of C(H) and CG which is only a subalgebra of D(G), the double algebra of G. One can construct a C*-subalgebra F{sub H} of the field algebra F of G-spin models, so that F{sub H} is a D(H; G)-module algebra, whereas F is not. Then the observable algebra A{sub (H,G)} is obtained as the D(H; G)-invariant subalgebra of F{sub H}, and there exists a unique C*-representation of D(H; G) such that D(H; G) and A{sub (H,G)} are commutants with each other.

  5. Cosmic ray transport in heliospheric magnetic structures. I. Modeling background solar wind using the CRONOS magnetohydrodynamic code

    SciTech Connect (OSTI)

    Wiengarten, T.; Kleimann, J.; Fichtner, H.; KĂŒhl, P.; Kopp, A.; Heber, B.; Kissmann, R.

    2014-06-10

    The transport of energetic particles such as cosmic rays is governed by the properties of the plasma being traversed. While these properties are rather poorly known for galactic and interstellar plasmas due to the lack of in situ measurements, the heliospheric plasma environment has been probed by spacecraft for decades and provides a unique opportunity for testing transport theories. Of particular interest for the three-dimensional (3D) heliospheric transport of energetic particles are structures such as corotating interaction regions, which, due to strongly enhanced magnetic field strengths, turbulence, and associated shocks, can act as diffusion barriers on the one hand, but also as accelerators of low energy CRs on the other hand as well. In a two-fold series of papers, we investigate these effects by modeling inner-heliospheric solar wind conditions with a numerical magnetohydrodynamic (MHD) setup (this paper), which will serve as an input to a transport code employing a stochastic differential equation approach (second paper). In this first paper, we present results from 3D MHD simulations with our code CRONOS: for validation purposes we use analytic boundary conditions and compare with similar work by Pizzo. For a more realistic modeling of solar wind conditions, boundary conditions derived from synoptic magnetograms via the Wang-Sheeley-Arge (WSA) model are utilized, where the potential field modeling is performed with a finite-difference approach in contrast to the traditional spherical harmonics expansion often utilized in the WSA model. Our results are validated by comparing with multi-spacecraft data for ecliptical (STEREO-A/B) and out-of-ecliptic (Ulysses) regions.

  6. Evaluation of Cloud-Resolving Model Intercomparison Simulations Using TWP-ICE Observations: Precipitation and Cloud Structure

    SciTech Connect (OSTI)

    Varble, Adam C.; Fridlind, Ann; Zipser, Ed; Ackerman, Andrew; Chaboureau, Jean-Pierre; Fan, Jiwen; Hill, Adrian; McFarlane, Sally A.; Pinty, Jean-Pierre; Shipway, Ben

    2011-06-24

    The Tropical Warm Pool - International Cloud Experiment (TWP-ICE) provided high quality model forcing and observational datasets through which detailed model and observational intercomparisons could be performed. In this first of a two part study, precipitation and cloud structures within nine cloud-resolving model simulations are compared with scanning radar reflectivity and satellite infrared brightness temperature observations during an active monsoon period from 19 to 25 January 2006. Most simulations slightly overestimate volumetric convective rainfall. Overestimation of simulated convective area by 50% or more in several simulations is somewhat offset by underestimation of mean convective rain rates. Stratiform volumetric rainfall is underestimated by 13% to 53% despite overestimation of stratiform area by up to 65% because stratiform rain rates in every simulation are much lower than observed. Although simulations match the peaked convective radar reflectivity distribution at low levels, they do not reproduce the peaked distributions observed above the melting level. Simulated radar reflectivity aloft in convective regions is too high in most simulations. 29 In stratiform regions, there is a large spread in model results with none resembling 30 observed distributions. Above the melting level, observed radar reflectivity decreases 31 more gradually with height than simulated radar reflectivity. A few simulations produce 32 unrealistically uniform and cold 10.8-?m infrared brightness temperatures, but several 33 simulations produce distributions close to observed. Assumed ice particle size 34 distributions appear to play a larger role than ice water contents in producing incorrect 35 simulated radar reflectivity distributions aloft despite substantial differences in mean 36 graupel and snow water contents across models. 37

  7. Identification and design of novel polymer-based mechanical transducers: A nano-structural model for thin film indentation

    SciTech Connect (OSTI)

    Villanueva, Joshua; Huang, Qian; Sirbuly, Donald J.

    2014-09-14

    Mechanical characterization is important for understanding small-scale systems and developing devices, particularly at the interface of biology, medicine, and nanotechnology. Yet, monitoring sub-surface forces is challenging with current technologies like atomic force microscopes (AFMs) or optical tweezers due to their probe sizes and sophisticated feedback mechanisms. An alternative transducer design relying on the indentation mechanics of a compressible thin polymer would be an ideal system for more compact and versatile probes, facilitating measurements in situ or in vivo. However, application-specific tuning of a polymer's mechanical properties can be burdensome via experimental optimization. Therefore, efficient transducer design requires a fundamental understanding of how synthetic parameters such as the molecular weight and grafting density influence the bulk material properties that determine the force response. In this work, we apply molecular-level polymer scaling laws to a first order elastic foundation model, relating the conformational state of individual polymer chains to the macroscopic compression of thin film systems. A parameter sweep analysis was conducted to observe predicted model trends under various system conditions and to understand how nano-structural elements influence the material stiffness. We validate the model by comparing predicted force profiles to experimental AFM curves for a real polymer system and show that it has reasonable predictive power for initial estimates of the force response, displaying excellent agreement with experimental force curves. We also present an analysis of the force sensitivity of an example transducer system to demonstrate identification of synthetic protocols based on desired mechanical properties. These results highlight the usefulness of this simple model as an aid for the design of a new class of compact and tunable nanomechanical force transducers.

  8. Protein structure and hydration probed by SANS and osmotic stress

    SciTech Connect (OSTI)

    Rau, Dr. Donald [National Institutes of Health

    2008-01-01

    Interactions governing protein folding, stability, recognition, and activity are mediated by hydration. Here, we use small-angle neutron scattering coupled with osmotic stress to investigate the hydration of two proteins, lysozyme and guanylate kinase (GK), in the presence of solutes. By taking advantage of the neutron contrast variation that occurs upon addition of these solutes, the number of protein-associated (solute-excluded) water molecules can be estimated from changes in both the zero-angle scattering intensity and the radius of gyration. Poly(ethylene glycol) exclusion varies with molecular weight. This sensitivity can be exploited to probe structural features such as the large internal GK cavity. For GK, small-angle neutron scattering is complemented by isothermal titration calorimetry with osmoticstress to also measure hydration changes accompanying ligand binding. These results provide a framework for studying other biomolecular systems and assemblies using neutron scattering together with osmotic stress.

  9. Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework

    SciTech Connect (OSTI)

    Machesky, Michael L.; Predota, M.; Wesolowski, David J

    2008-11-01

    The detailed solvation structure at the (110) surface of rutile ({alpha}-TiO{sub 2}) in contact with bulk liquid water has been obtained primarily from experimentally verified classical molecular dynamics (CMD) simulations of the ab initio-optimized surface in contact with SPC/E water. The results are used to explicitly quantify H-bonding interactions, which are then used within the refined MUSIC model framework to predict surface oxygen protonation constants. Quantum mechanical molecular dynamics (QMD) simulations in the presence of freely dissociable water molecules produced H-bond distributions around deprotonated surface oxygens very similar to those obtained by CMD with nondissociable SPC/E water, thereby confirming that the less computationally intensive CMD simulations provide accurate H-bond information. Utilizing this H-bond information within the refined MUSIC model, along with manually adjusted Ti-O surface bond lengths that are nonetheless within 0.05 {angstrom} of those obtained from static density functional theory (DFT) calculations and measured in X-ray reflectivity experiments (as well as bulk crystal values), give surface protonation constants that result in a calculated zero net proton charge pH value (pHznpc) at 25 C that agrees quantitatively with the experimentally determined value (5.4 {+-} 0.2) for a specific rutile powder dominated by the (110) crystal face. Moreover, the predicted pH{sub znpc} values agree to within 0.1 pH unit with those measured at all temperatures between 10 and 250 C. A slightly smaller manual adjustment of the DFT-derived Ti-O surface bond lengths was sufficient to bring the predicted pH{sub znpc} value of the rutile (110) surface at 25 C into quantitative agreement with the experimental value (4.8 {+-} 0.3) obtained from a polished and annealed rutile (110) single crystal surface in contact with dilute sodium nitrate solutions using second harmonic generation (SHG) intensity measurements as a function of ionic strength. Additionally, the H-bond interactions between protolyzable surface oxygen groups and water were found to be stronger than those between bulk water molecules at all temperatures investigated in our CMD simulations (25, 150 and 250 C). Comparison with the protonation scheme previously determined for the (110) surface of isostructural cassiterite ({alpha}-SnO{sub 2}) reveals that the greater extent of H-bonding on the latter surface, and in particular between water and the terminal hydroxyl group (Sn-OH) results in the predicted protonation constant for that group being lower than for the bridged oxygen (Sn-O-Sn), while the reverse is true for the rutile (110) surface. These results demonstrate the importance of H-bond structure in dictating surface protonation behavior, and that explicit use of this solvation structure within the refined MUSIC model framework results in predicted surface protonation constants that are also consistent with a variety of other experimental and computational data.

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

    SciTech Connect (OSTI)

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

    2015-12-08

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

  11. Continuous mutual improvement of macromolecular structure models in the PDB and of X-ray crystallographic software: The dual role of deposited experimental data

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

    Terwilliger, Thomas C.; Bricogne, Gerard

    2014-09-30

    Accurate crystal structures of macromolecules are of high importance in the biological and biomedical fields. Models of crystal structures in the Protein Data Bank (PDB) are in general of very high quality as deposited. However, methods for obtaining the best model of a macromolecular structure from a given set of experimental X-ray data continue to progress at a rapid pace, making it possible to improve most PDB entries after their deposition by re-analyzing the original deposited data with more recent software. This possibility represents a very significant departure from the situation that prevailed when the PDB was created, when itmore » was envisioned as a cumulative repository of static contents. A radical paradigm shift for the PDB is therefore proposed, away from the static archive model towards a much more dynamic body of continuously improving results in symbiosis with continuously improving methods and software. These simultaneous improvements in methods and final results are made possible by the current deposition of processed crystallographic data (structure-factor amplitudes) and will be supported further by the deposition of raw data (diffraction images). It is argued that it is both desirable and feasible to carry out small-scale and large-scale efforts to make this paradigm shift a reality. Small-scale efforts would focus on optimizing structures that are of interest to specific investigators. Large-scale efforts would undertake a systematic re-optimization of all of the structures in the PDB, or alternatively the redetermination of groups of structures that are either related to or focused on specific questions. All of the resulting structures should be made generally available, along with the precursor entries, with various views of the structures being made available depending on the types of questions that users are interested in answering.« less

  12. Electronic structure of the SiN{sub x}/TiN interface: A model system for superhard nanocomposites

    SciTech Connect (OSTI)

    Patscheider, Joerg; Hellgren, Niklas; Haasch, Richard T.; Petrov, Ivan; Greene, J. E.

    2011-03-15

    Nanostructured materials such as nanocomposites and nanolaminates--subjects of intense interest in modern materials research--are defined by internal interfaces, the nature of which is generally unknown. Nevertheless, the interfaces often determine the bulk properties. An example of this is superhard nanocomposites with hardness approaching that of diamond. TiN/Si{sub 3}N{sub 4} nanocomposites (TiN nanocrystals encapsulated in a fully percolated SiN{sub x} tissue phase) and nanolaminates, in particular, have attracted much attention as model systems for the synthesis of such superhard materials. Here, we use in situ angle-resolved x-ray photoelectron spectroscopy to probe the electronic structure of Si{sub 3}N{sub 4}/TiN(001), Si/TiN(001), and Ti/TiN(001) bilayer interfaces, in which 4-ML-thick overlayers are grown in an ultrahigh vacuum system by reactive magnetron sputter deposition onto epitaxial TiN layers on MgO(001). The thickness of the Si{sub 3}N{sub 4}, Si, and Ti overlayers is chosen to be thin enough to insure sufficient electron transparency to probe the interfaces, while being close to values reported in typical nanocomposites and nanolaminates. The results show that these overlayer/TiN(001) interfaces have distinctly different bonding characteristics. Si{sub 3}N{sub 4} exhibits interface polarization through the formation of an interlayer, in which the N concentration is enhanced at higher substrate bias values during Si{sub 3}N{sub 4} deposition. The increased number of Ti-N bonds at the interface, together with the resulting polarization, strengthens interfacial bonding. In contrast, overlayers of Si and, even more so, metallic Ti weaken the interface by minimizing the valence band energy difference between the two phases. A model is proposed that provides a semiquantitative explanation of the interfacial bond strength in nitrogen-saturated and nitrogen-deficient Ti-Si-N nanocomposites.

  13. Modeling

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

    PVLibMatlab Permalink Gallery Sandia Labs Releases New Version of PVLib Toolbox Modeling, News, Photovoltaic, Solar Sandia Labs Releases New Version of PVLib Toolbox Sandia has released version 1.3 of PVLib, its widely used Matlab toolbox for modeling photovoltaic (PV) power systems. The version 1.3 release includes the following added functions: functions to estimate parameters for popular PV module models, including PVsyst and the CEC '5 parameter' model a new model of the effects of solar

  14. De novo protein crystal structure determination from X-ray free-electron laser data

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

    Barends, Thomas, R.M.

    2013-11-25

    Serial femtosecond crystallography (SFX) data of microcrystals of a lysozyme gadolinium derivative. The data was used to demonstrate de-novo phasing by single anomalous dispersion.

  15. Modeling

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

    Engine Combustion/Modeling - Modelingadmin2015-10-28T01:54:52+00:00 Modelers at the CRF are developing high-fidelity simulation tools for engine combustion and detailed micro-kinetic, surface chemistry modeling tools for catalyst-based exhaust aftertreatment systems. The engine combustion modeling is focused on developing Large Eddy Simulation (LES). LES is being used with closely coupled key target experiments to reveal new understanding of the fundamental processes involved in engine

  16. Modeling

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

    Reacting Flow/Modeling - Modelingadmin2015-10-28T02:39:13+00:00 Turbulence models typically involve coarse-graining and/or time averaging. Though adequate for modeling mean transport, this approach does not address turbulence-microphysics interactions that are important in combustion processes. Subgrid models are developed to represent these interactions. The CRF has developed a fundamentally different representation of these interactions that does not involve distinct coarse-grained and subgrid

  17. Modeling

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

    Widespread Hydrogen Fueling Infrastructure Is the Goal of H2FIRST Project Capabilities, Center for Infrastructure Research and Innovation (CIRI), Computational Modeling & Simulation, Energy, Energy Storage, Energy Storage Systems, Facilities, Infrastructure Security, Materials Science, Modeling, Modeling & Analysis, News, News & Events, Partnership, Research & Capabilities, Systems Analysis, Systems Engineering, Transportation Energy Widespread Hydrogen Fueling Infrastructure Is

  18. Effect of Network Structure on Characterization and Flow Modeling Using X-ray Micro-Tomography Images of Granular and Fibrous Porous Media

    SciTech Connect (OSTI)

    Bhattad, Pradeep; Willson, Clinton S.; Thompson, Karsten E.

    2012-07-31

    Image-based network modeling has become a powerful tool for modeling transport in real materials that have been imaged using X-ray computed micro-tomography (XCT) or other three-dimensional imaging techniques. Network generation is an essential part of image-based network modeling, but little quantitative work has been done to understand the influence of different network structures on modeling. We use XCT images of three different porous materials (disordered packings of spheres, sand, and cylinders) to create a series of four networks for each material. Despite originating from the same data, the networks can be made to vary over two orders of magnitude in pore density, which in turn affects network properties such as pore-size distribution and pore connectivity. Despite the orders-of-magnitude difference in pore density, single-phase permeability predictions remain remarkably consistent for a given material, even for the simplest throat conductance formulas. Detailed explanations for this beneficial attribute are given in the article; in general, it is a consequence of using physically representative network models. The capillary pressure curve generated from quasi-static drainage is more sensitive to network structure than permeability. However, using the capillary pressure curve to extract pore-size distributions gives reasonably consistent results even though the networks vary significantly. These results provide encouraging evidence that robust network modeling algorithms are not overly sensitive to the specific structure of the underlying physically representative network, which is important given the variety image-based network-generation strategies that have been developed in recent years.

  19. Modeling

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

    WVMinputs-outputs Permalink Gallery Sandia Labs releases wavelet variability model (WVM) Modeling, News, Photovoltaic, Solar Sandia Labs releases wavelet variability model (WVM) When a single solar photovoltaic (PV) module is in full sunlight, then is shaded by a cloud, and is back in full sunlight in a matter of seconds, a sharp dip then increase in power output will result. However, over an entire PV plant, clouds will often uncover some modules even as they cover others, [...] By Andrea

  20. Modeling

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

    New Project Is the ACME of Computer Science to Address Climate Change Analysis, Climate, Global Climate & Energy, Modeling, Modeling & Analysis, News, News & Events, Partnership New Project Is the ACME of Computer Science to Address Climate Change Sandia high-performance computing (HPC) researchers are working with DOE and 14 other national laboratories and institutions to develop and apply the most complete climate and Earth system model, to address the most challenging and

  1. Modeling

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

    A rail tank car of the type used to transport crude oil across North America. Recent incidents have raised concerns about the safety of this practice, which the DOE-DOT-sponsored team is investigating. (photo credit: Harvey Henkelmann) Permalink Gallery Expansion of DOE-DOT Tight Oil Research Work Capabilities, Carbon Capture & Storage, Carbon Storage, Energy, Energy Assurance, Energy Assurance, Fuel Options, Infrastructure Assurance, Infrastructure Security, Modeling, Modeling, Modeling

  2. A preliminary investigation of the structure of southern Yucca Flat, Massachusetts Mountain, and CP basin, Nevada Test Site, Nevada, based on geophysical modeling.

    SciTech Connect (OSTI)

    Geoffrey A. Phelps; Leigh Justet; Barry C. Moring, and Carter W. Roberts

    2006-03-17

    New gravity and magnetic data collected in the vicinity of Massachusetts Mountain and CP basin (Nevada Test Site, NV) provides a more complex view of the structural relationships present in the vicinity of CP basin than previous geologic models, helps define the position and extent of structures in southern Yucca Flat and CP basin, and better constrains the configuration of the basement structure separating CP basin and Frenchman Flat. The density and gravity modeling indicates that CP basin is a shallow, oval-shaped basin which trends north-northeast and contains ~800 m of basin-filling rocks and sediment at its deepest point in the northeast. CP basin is separated from the deeper Frenchman Flat basin by a subsurface ridge that may represent a Tertiary erosion surface at the top of the Paleozoic strata. The magnetic modeling indicates that the Cane Spring fault appears to merge with faults in northwest Massachusetts Mountain, rather than cut through to Yucca Flat basin and that the basin is downed-dropped relative to Massachusetts Mountain. The magnetic modeling indicates volcanic units within Yucca Flat basin are down-dropped on the west and supports the interpretations of Phelps and KcKee (1999). The magnetic data indicate that the only faults that appear to be through-going from Yucca Flat into either Frenchman Flat or CP basin are the faults that bound the CP hogback. In general, the north-trending faults present along the length of Yucca Flat bend, merge, and disappear before reaching CP hogback and Massachusetts Mountain or French Peak.

  3. Federal and State Structures to Support Financing Utility-Scale Solar Projects and the Business Models Designed to Utilize Them

    SciTech Connect (OSTI)

    Mendelsohn, M.; Kreycik, C.

    2012-04-01

    Utility-scale solar projects have grown rapidly in number and size over the last few years, driven in part by strong renewable portfolio standards (RPS) and federal incentives designed to stimulate investment in renewable energy technologies. This report provides an overview of such policies, as well as the project financial structures they enable, based on industry literature, publicly available data, and questionnaires conducted by the National Renewable Energy Laboratory (NREL).

  4. inner-sphere complexation of cations at the rutile-water interface: A concise surface structural interpretation with the CD and MUSIC model

    SciTech Connect (OSTI)

    Ridley, Mora K.; Hiemstra, T; Van Riemsdijk, Willem H.; Machesky, Michael L.

    2009-01-01

    Acid base reactivity and ion-interaction between mineral surfaces and aqueous solutions is most frequently investigated at the macroscopic scale as a function of pH. Experimental data are then rationalized by a variety of surface complexation models. These models are thermodynamically based which in principle does not require a molecular picture. The models are typically calibrated to relatively simple solid-electrolyte solution pairs and may provide poor descriptions of complex multicomponent mineral aqueous solutions, including those found in natural environments. Surface complexation models may be improved by incorporating molecular-scale surface structural information to constrain the modeling efforts. Here, we apply a concise, molecularly-constrained surface complexation model to a diverse suite of surface titration data for rutile and thereby begin to address the complexity of multi-component systems. Primary surface charging curves in NaCl, KCl, and RbCl electrolyte media were fit simultaneously using a charge distribution (CD) and multisite complexation (MUSIC) model [Hiemstra T. and Van Riemsdijk W. H. (1996) A surface structural approach to ion adsorption: the charge distribution (CD) model. J. Colloid Interf. Sci. 179, 488 508], coupled with a Basic Stern layer description of the electric double layer. In addition, data for the specific interaction of Ca2+ and Sr2+ with rutile, in NaCl and RbCl media, were modeled. In recent developments, spectroscopy, quantum calculations, and molecular simulations have shown that electrolyte and divalent cations are principally adsorbed in various inner-sphere configurations on the rutile 110 surface [Zhang Z., Fenter P., Cheng L., Sturchio N. C., Bedzyk M. J., Pr edota M., Bandura A., Kubicki J., Lvov S. N., Cummings P. T., Chialvo A. A., Ridley M. K., Be ne zeth P., Anovitz L., Palmer D. A., Machesky M. L. and Wesolowski D. J. (2004) Ion adsorption at the rutile water interface: linking molecular and macroscopic properties. Langmuir 20, 4954 4969]. Our CD modeling results are consistent with these adsorbed configurations provided adsorbed cation charge is allowed to be distributed between the surface (0-plane) and Stern plane (1-plane). Additionally, a complete description of our titration data required inclusion of outer-sphere binding, principally for Cl which was common to all solutions, but also for Rb+ and K+. These outer-sphere species were treated as point charges positioned at the Stern layer, and hence determined the Stern layer capacitance value. The modeling results demonstrate that a multi-component suite of experimental data can be successfully rationalized within a CD and MUSIC model using a Stern-based description of the EDL. Furthermore, the fitted CD values of the various inner-sphere complexes of the mono- and divalent ions can be linked to the microscopic structure of the surface complexes and other data found by spectroscopy as well as molecular dynamics (MD). For the Na+ ion, the fitted CD value points to the presence of bidenate inner-sphere complexation as suggested by a recent MD study. Moreover, its MD dominance quantitatively agrees with the CD model prediction. For Rb+, the presence of a tetradentate complex, as found by spectroscopy, agreed well with the fitted CD and its predicted presence was quantitatively in very good agreement with the amount found by spectroscopy.

  5. Direct-contact condensers for open-cycle OTEC applications: Model validation with fresh water experiments for structured packings

    SciTech Connect (OSTI)

    Bharathan, D.; Parsons, B.K.; Althof, J.A.

    1988-10-01

    The objective of the reported work was to develop analytical methods for evaluating the design and performance of advanced high-performance heat exchangers for use in open-cycle thermal energy conversion (OC-OTEC) systems. This report describes the progress made on validating a one-dimensional, steady-state analytical computer of fresh water experiments. The condenser model represents the state of the art in direct-contact heat exchange for condensation for OC-OTEC applications. This is expected to provide a basis for optimizing OC-OTEC plant configurations. Using the model, we examined two condenser geometries, a cocurrent and a countercurrent configuration. This report provides detailed validation results for important condenser parameters for cocurrent and countercurrent flows. Based on the comparisons and uncertainty overlap between the experimental data and predictions, the model is shown to predict critical condenser performance parameters with an uncertainty acceptable for general engineering design and performance evaluations. 33 refs., 69 figs., 38 tabs.

  6. Modeling Long-term Creep Performance for Welded Nickel-base Superalloy Structures for Power Generation Systems

    SciTech Connect (OSTI)

    Shen, Chen

    2015-01-01

    We report here a constitutive model for predicting long-term creep strain evolution in ?’ strengthened Ni-base superalloys. Dislocation climb-bypassing ?’, typical in intermediate ?’ volume fraction (~20%) alloys, is considered as the primary deformation mechanism. Dislocation shearing ?’ to anti-phase boundary (APB) faults and diffusional creep are also considered for high-stress and high-temperature low-stress conditions, respectively. Additional damage mechanism is taken into account for rapid increase in tertiary creep strain. The model has been applied to Alloy 282, and calibrated in a temperature range of 1375-1450?F, and stress range of 15-45ksi. The model parameters and a MATLAB code are provided. This report is prepared by Monica Soare and Chen Shen at GE Global Research. Technical discussions with Dr. Vito Cedro are greatly appreciated. This work was supported by DOE program DE-FE0005859

  7. Used Nuclear Fuel Loading and Structural Performance Under Normal Conditions of Transport - Modeling, Simulation and Experimental Integration RD&D Plan

    SciTech Connect (OSTI)

    Adkins, Harold E.

    2013-04-01

    Under current U.S. Nuclear Regulatory Commission regulation, it is not sufficient for used nuclear fuel (UNF) to simply maintain its integrity during the storage period, it must maintain its integrity in such a way that it can withstand the physical forces of handling and transportation associated with restaging the fuel and moving it to treatment or recycling facilities, or a geologic repository. Hence it is necessary to understand the performance characteristics of aged UNF cladding and ancillary components under loadings stemming from transport initiatives. Researchers would like to demonstrate that enough information, including experimental support and modeling and simulation capabilities, exists to establish a preliminary determination of UNF structural performance under normal conditions of transport (NCT). This research, development and demonstration (RD&D) plan describes a methodology, including development and use of analytical models, to evaluate loading and associated mechanical responses of UNF rods and key structural components. This methodology will be used to provide a preliminary assessment of the performance characteristics of UNF cladding and ancillary components under rail-related NCT loading. The methodology couples modeling and simulation and experimental efforts currently under way within the Used Fuel Disposition Campaign (UFDC). The methodology will involve limited uncertainty quantification in the form of sensitivity evaluations focused around available fuel and ancillary fuel structure properties exclusively. The work includes collecting information via literature review, soliciting input/guidance from subject matter experts, performing computational analyses, planning experimental measurement and possible execution (depending on timing), and preparing a variety of supporting documents that will feed into and provide the basis for future initiatives. The methodology demonstration will focus on structural performance evaluation of Westinghouse WE 17Ś17 pressurized water reactor fuel assemblies with a discharge burnup range of 30-58 GWd/MTU (assembly average), loaded in a representative high-capacity (?32 fuel rod assemblies) transportation package. Evaluations will be performed for representative normal conditions of rail transport involving a rail conveyance capable of meeting the Association of American Railroads (AAR) S-2043 specification. UNF modeling is anticipated to be defined to the pellet-cladding level and take in to account influences associated with spacer grids, intermediate fluid mixers, and control components. The influence of common degradation issues such as ductile-to-brittle-transition will also be accounted for. All model development and analysis will be performed with commercially available software packages exclusively. Inputs and analyses will be completely documented, all supporting information will be traceable, and bases will be defendable so as to be most useful to the U.S. Department of Energy community and mission. The expected completion date is the end of fiscal year (FY) 2013.

  8. Development of a Kelp-type Structure Module in a Coastal Ocean Model to Assess the Hydrodynamic Impact of Seawater Uranium Extraction Technology

    SciTech Connect (OSTI)

    Wang, Taiping; Khangaonkar, Tarang; Long, Wen; Gill, Gary A.

    2014-02-07

    In recent years, with the rapid growth of global energy demand, the interest in extracting uranium from seawater for nuclear energy has been renewed. While extracting seawater uranium is not yet commercially viable, it serves as a “backstop” to the conventional uranium resources and provides an essentially unlimited supply of uranium resource. With recent advances in seawater uranium extraction technology, extracting uranium from seawater could be economically feasible when the extraction devices are deployed at a large scale (e.g., several hundred km2). There is concern however that the large scale deployment of adsorbent farms could result in potential impacts to the hydrodynamic flow field in an oceanic setting. In this study, a kelp-type structure module was incorporated into a coastal ocean model to simulate the blockage effect of uranium extraction devices on the flow field. The module was quantitatively validated against laboratory flume experiments for both velocity and turbulence profiles. The model-data comparison showed an overall good agreement and validated the approach of applying the model to assess the potential hydrodynamic impact of uranium extraction devices or other underwater structures in coastal oceans.

  9. Modeling

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

    in warm dense matter experiments with diffuse interface methods in the ALE-AMR code Wangyi Liu ∗ , John Barnard, Alex Friedman, Nathan Masters, Aaron Fisher, Velemir Mlaker, Alice Koniges, David Eder † August 4, 2011 Abstract In this paper we describe an implementation of a single-fluid inter- face model in the ALE-AMR code to simulate surface tension effects. The model does not require explicit information on the physical state of the two phases. The only change to the existing fluid

  10. The effect of large-scale model time step and multiscale coupling frequency on cloud climatology, vertical structure, and rainfall extremes in a superparameterized GCM

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

    Yu, Sungduk; Pritchard, Michael S.

    2015-12-17

    The effect of global climate model (GCM) time step—which also controls how frequently global and embedded cloud resolving scales are coupled—is examined in the Superparameterized Community Atmosphere Model ver 3.0. Systematic bias reductions of time-mean shortwave cloud forcing (~10 W/m2) and longwave cloud forcing (~5 W/m2) occur as scale coupling frequency increases, but with systematically increasing rainfall variance and extremes throughout the tropics. An overarching change in the vertical structure of deep tropical convection, favoring more bottom-heavy deep convection as a global model time step is reduced may help orchestrate these responses. The weak temperature gradient approximation is more faithfullymore » satisfied when a high scale coupling frequency (a short global model time step) is used. These findings are distinct from the global model time step sensitivities of conventionally parameterized GCMs and have implications for understanding emergent behaviors of multiscale deep convective organization in superparameterized GCMs. Lastly, the results may also be useful for helping to tune them.« less

  11. Scales in the fine structure of the magnetic dipole resonance: A wavelet approach to the shell model

    SciTech Connect (OSTI)

    Petermann, I.; Langanke, K.; Martinez-Pinedo, G.; Neumann-Cosel, P. von; Nowacki, F.; Richter, A.

    2010-01-15

    Wavelet analysis is applied as a tool for the examination of magnetic dipole (M1) strength distributions in pf-shell nuclei by the extraction of wavelet scales. Results from the analysis of theoretical M1 strength distributions calculated with the KB3G interaction are compared to experimental data from (e,e{sup '}) experiments and good agreement of the deduced wavelet scales is observed. This provides further insight into the nature of the scales from the model results. The influence of the number of Lanczos iterations on the development and stability of scales and the role of the model space in terms of the truncation level are studied. Moreover, differences in the scales of spin and orbital parts of the M1 strength are investigated, as is the use of different effective interactions (KB3G, GXPF1, and FPD6).

  12. The {sup 13}C-pocket structure in AGB models: constraints from zirconium isotope abundances in single mainstream SiC grains

    SciTech Connect (OSTI)

    Liu, Nan; Davis, Andrew M.; Pellin, Michael J.; Gallino, Roberto; Bisterzo, Sara; Savina, Michael R.

    2014-06-20

    We present postprocess asymptotic giant branch (AGB) nucleosynthesis models with different {sup 13}C-pocket internal structures to better explain zirconium isotope measurements in mainstream presolar SiC grains by Nicolussi et al. and Barzyk et al. We show that higher-than-solar {sup 92}Zr/{sup 94}Zr ratios can be predicted by adopting a {sup 13}C-pocket with a flat {sup 13}C profile, instead of the previous decreasing-with-depth {sup 13}C profile. The improved agreement between grain data for zirconium isotopes and AGB models provides additional support for a recent proposal of a flat {sup 13}C profile based on barium isotopes in mainstream SiC grains by Liu et al.

  13. modeling

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

    modeling - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Fuel Cycle Defense Waste Management Programs Advanced Nuclear Energy

  14. Modeling

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

    NASA Earth at Night Video EC, Energy, Energy Efficiency, Global, Modeling, News & Events, Solid-State Lighting, Videos NASA Earth at Night Video Have you ever wondered what the Earth looks like at night? NASA provides a clear, cloud-free view of the Earth at night using the Suomi National Polar-orbiting Partnership Satellite. The satellite utilizes an instrument known as the Visible Infrared Radiometer Suite (VIIRS), which allows the satellite to capture images of a "remarkably detailed

  15. Modeling

    SciTech Connect (OSTI)

    Loth, E.; Tryggvason, G.; Tsuji, Y.; Elghobashi, S. E.; Crowe, Clayton T.; Berlemont, A.; Reeks, M.; Simonin, O.; Frank, Th; Onishi, Yasuo; Van Wachem, B.

    2005-09-01

    Slurry flows occur in many circumstances, including chemical manufacturing processes, pipeline transfer of coal, sand, and minerals; mud flows; and disposal of dredged materials. In this section we discuss slurry flow applications related to radioactive waste management. The Hanford tank waste solids and interstitial liquids will be mixed to form a slurry so it can be pumped out for retrieval and treatment. The waste is very complex chemically and physically. The ARIEL code is used to model the chemical interactions and fluid dynamics of the waste.

  16. Modeling

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

    diffuse interface methods in ALE-AMR code with application in modeling NDCX-II experiments Wangyi Liu 1 , John Barnard 2 , Alex Friedman 2 , Nathan Masters 2 , Aaron Fisher 2 , Alice Koniges 2 , David Eder 2 1 LBNL, USA, 2 LLNL, USA This work was part of the Petascale Initiative in Computational Science at NERSC, supported by the Director, Office of Science, Advanced Scientific Computing Research, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. This work was performed

  17. A high-entropy-wind r-process study based on nuclear-structure quantities from the new finite-range droplet model FRDM(2012)

    SciTech Connect (OSTI)

    Kratz, Karl-Ludwig; Farouqi, Khalil; Möller, Peter E-mail: kfarouqi@lsw.uni-heidelberg.de

    2014-09-01

    Attempts to explain the source of r-process elements in our solar system (S.S.) by particular astrophysical sites still face entwined uncertainties, stemming from the extrapolation of nuclear properties far from stability, inconsistent sources of different properties (e.g., nuclear masses and ?-decay properties), and the poor understanding of astrophysical conditions, which are hard to disentangle. In this paper we present results from the investigation of r-process in the high-entropy wind (HEW) of core-collapse supernovae (here chosen as one of the possible scenarios for this nucleosynthesis process), using new nuclear-data input calculated in a consistent approach, for masses and ?-decay properties from the new finite-range droplet model FRDM(2012). The accuracy of the new mass model is 0.56 MeV with respect to AME2003, to which it was adjusted. We compare the new HEW r-process abundance pattern to the latest S.S. r-process residuals and to our earlier calculations with the nuclear-structure quantities based on FRDM(1992). Substantial overall and specific local improvements in the calculated pattern of the r-process between A ? 110 and {sup 209}Bi, as well as remaining deficiencies, are discussed in terms of the underlying spherical and deformed shell structure far from stability.

  18. Computational Structural Mechanics

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

    load-2 TRACC RESEARCH Computational Fluid Dynamics Computational Structural Mechanics Transportation Systems Modeling Computational Structural Mechanics Overview of CSM Computational structural mechanics is a well-established methodology for the design and analysis of many components and structures found in the transportation field. Modern finite-element models (FEMs) play a major role in these evaluations, and sophisticated software, such as the commercially available LS-DYNAÂź code, is

  19. Electric Double-Layer Structure in Primitive Model Electrolytes. Comparing Molecular Dynamics with Local-Density Approximations

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

    Giera, Brian; Lawrence Livermore National Lab.; Henson, Neil; Kober, Edward M.; Shell, M. Scott; Squires, Todd M.

    2015-02-27

    We evaluate the accuracy of local-density approximations (LDAs) using explicit molecular dynamics simulations of binary electrolytes comprised of equisized ions in an implicit solvent. The Bikerman LDA, which considers ions to occupy a lattice, poorly captures excluded volume interactions between primitive model ions. Instead, LDAs based on the Carnahan–Starling (CS) hard-sphere equation of state capture simulated values of ideal and excess chemical potential profiles extremely well, as is the relationship between surface charge density and electrostatic potential. Excellent agreement between the EDL capacitances predicted by CS-LDAs and computed in molecular simulations is found even in systems where ion correlations drivemore » strong density and free charge oscillations within the EDL, despite the inability of LDAs to capture the oscillations in the detailed EDL profiles.« less

  20. Structural health and prognostics management for offshore wind turbines : case studies of rotor fault and blade damage with initial O&M cost modeling.

    SciTech Connect (OSTI)

    Myrent, Noah J.; Kusnick, Joshua F.; Barrett, Natalie C.; Adams, Douglas E.; Griffith, Daniel Todd

    2013-04-01

    Operations and maintenance costs for offshore wind plants are significantly higher than the current costs for land-based (onshore) wind plants. One way to reduce these costs would be to implement a structural health and prognostic management (SHPM) system as part of a condition based maintenance paradigm with smart load management and utilize a state-based cost model to assess the economics associated with use of the SHPM system. To facilitate the development of such a system a multi-scale modeling approach developed in prior work is used to identify how the underlying physics of the system are affected by the presence of damage and faults, and how these changes manifest themselves in the operational response of a full turbine. This methodology was used to investigate two case studies: (1) the effects of rotor imbalance due to pitch error (aerodynamic imbalance) and mass imbalance and (2) disbond of the shear web; both on a 5-MW offshore wind turbine in the present report. Based on simulations of damage in the turbine model, the operational measurements that demonstrated the highest sensitivity to the damage/faults were the blade tip accelerations and local pitching moments for both imbalance and shear web disbond. The initial cost model provided a great deal of insight into the estimated savings in operations and maintenance costs due to the implementation of an effective SHPM system. The integration of the health monitoring information and O&M cost versus damage/fault severity information provides the initial steps to identify processes to reduce operations and maintenance costs for an offshore wind farm while increasing turbine availability, revenue, and overall profit.

  1. Theory of the electronic structure of dilute bismide and bismide-nitride alloys of GaAs: Tight-binding and k.p models

    SciTech Connect (OSTI)

    Usman, Muhammad; Broderick, Christopher A.; O'Reilly, Eoin P.

    2013-12-04

    The addition of dilute concentrations of bismuth (Bi) into GaAs to form GaBi{sub x}As{sub 1?x} alloys results in a large reduction of the band gap energy (E{sub g}) accompanied by a significant increase of the spin-orbit-splitting energy (?{sub SO}), leading to an E{sub g} < ?{sub SO} regime for x ? 10% which is technologically relevant for the design of highly efficient photonic devices. The quaternary alloy GaBi{sub x}N{sub y}As{sub 1?x?y} offers further flexibility for band gap tuning, because both nitrogen and bismuth can independently induce band gap reduction. This work reports sp{sup 3}s* tight binding and 14-band k?p models for the study of the electronic structure of GaBi{sub x}As{sub 1?x} and GaBi{sub x}N{sub y}As{sub 1?x?y} alloys. Our results are in good agreement with the available experimental data.

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

    Broader source: Energy.gov [DOE]

    DOE Geothermal Technologies Peer Review 2010 - Presentation. Relevance of research: Improve exploration technologies for range-hosted geothermal systems:Employ new concept models and apply existing methods in new ways; Breaking geothermal exploration tasks into new steps, segmenting the problem differently; Testing new models for dilatent structures; Utilizing shallow thermal aquifer model to focus exploration; Refining electrical interpretation methods to map shallow conductive featuresIdentifying key faults as fluid conduits; and Employ soil gas surveys to detect volatile elements and gases common to geothermal systems.

  3. STRUCtural Simulator

    Energy Science and Technology Software Center (OSTI)

    2004-07-01

    STRUC-ANL is a derivative of the FLUSTR-ANL finite element code. It contains only the structural capabilities of the original fluid-structural FLUSTR code.

  4. Biopolymer structures: Where do they come from? Where are they going? Evolutionary perspectives on biopolymer structure and function

    SciTech Connect (OSTI)

    Goldstein, R.A.; Bornberg-Bauer, E.

    1996-12-31

    This session provides evolutionary perspectives on biopolymer structures, namely DNA, RNA and proteins. Structural models are presented and the structure and function relationships are discussed.

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

    SciTech Connect (OSTI)

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

    2009-07-06

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

  6. Basement Structure and Implications for Hydrothermal Circulation...

    Open Energy Info (EERE)

    California Abstract Detailed surface mapping, subsurface drill hole data, and geophysical modeling are the basis of a structural and hydrothermal model for the western part of Long...

  7. Structure of Rhodococcus equi virulence-associated protein B (VapB) reveals an eight-stranded antiparallel ?-barrel consisting of two Greek-key motifs

    SciTech Connect (OSTI)

    Geerds, Christina; Wohlmann, Jens; Haas, Albert; Niemann, Hartmut H.

    2014-06-18

    The structure of VapB, a member of the Vap protein family that is involved in virulence of the bacterial pathogen R. equi, was determined by SAD phasing and reveals an eight-stranded antiparallel ?-barrel similar to avidin, suggestive of a binding function. Made up of two Greek-key motifs, the topology of VapB is unusual or even unique. Members of the virulence-associated protein (Vap) family from the pathogen Rhodococcus equi regulate virulence in an unknown manner. They do not share recognizable sequence homology with any protein of known structure. VapB and VapA are normally associated with isolates from pigs and horses, respectively. To contribute to a molecular understanding of Vap function, the crystal structure of a protease-resistant VapB fragment was determined at 1.4 Ć resolution. The structure was solved by SAD phasing employing the anomalous signal of one endogenous S atom and two bound Co ions with low occupancy. VapB is an eight-stranded antiparallel ?-barrel with a single helix. Structural similarity to avidins suggests a potential binding function. Unlike other eight- or ten-stranded ?-barrels found in avidins, bacterial outer membrane proteins, fatty-acid-binding proteins and lysozyme inhibitors, Vaps do not have a next-neighbour arrangement but consist of two Greek-key motifs with strand order 41238567, suggesting an unusual or even unique topology.

  8. Scrape-off Layer Current Model for Filament Structure Observed during Edge Localized Modes (ELMs) in the DIII-D Tokamak

    SciTech Connect (OSTI)

    Takahashi, Hironori; Fredrickson, E. D.; Schaffer, M. J.

    2008-04-15

    The plasma in tokamaks often exhibits a relaxation oscillation called the edge localized mode (ELM), which is generally attributed to MHD instability driven by strong gradients at the plasma boundary. It is shown here that field-aligned currents flowing just outside the boundary may also play a role in the ELM process. The poloidal perturbation magnetic field during ELMs in the DIII–D tokamak calculated from measured currents can reproduce prominent observed features, including a narrow magnetic structure at the outboard midplane similar to filaments observed earlier in DIII–D and NSTX.

  9. Interfacial reactions in epitaxial Al/TiN(111) model diffusion barriers: Formation of an impervious self-limited wurtzite-structure AIN(0001) blocking layer

    SciTech Connect (OSTI)

    Chun, J.-S.; Desjardins, P.; Lavoie, C.; Shin, C.-S.; Cabral, C.; Petrov, I.; Greene, J. E.

    2001-06-15

    Single-crystal TiN(111) layers, 45 nm thick, were grown on MgO(111) by ultrahigh vacuum reactive magnetron sputter deposition in pure N{sub 2} discharges at T{sub s}=700{degree}C. Epitaxial Al(111) overlayers, 160 nm thick, were then deposited at T{sub s}=100{degree}C in Ar without breaking vacuum. Interfacial reactions and changes in bilayer microstructure due to annealing at 620 and 650{degree}C were investigated using x-ray diffraction and transmission electron microscopy (TEM). The interfacial regions of samples annealed at 620{degree}C consist of continuous {approx_equal}7-nm-thick epitaxial wurtzite-structure AlN(0001) layers containing a high density of stacking faults, with {approx_equal}22 nm thick tetragonal Al{sub 3}Ti(112) overlayers. Surprisingly, samples annealed at the higher temperature are more stable against Al{sub 3}Ti formation. TEM analyses of bilayers annealed at 650{degree}C (10{degree}C below the Al melting point!) reveal only the self-limited growth of an {approx_equal}3-nm-thick interfacial layer of perfect smooth epitaxial wurtzite-structure AlN(0001) which serves as an extremely effective deterrent for preventing further interlayer reactions. {copyright} 2001 American Institute of Physics.

  10. Structural model of the circadian clock KaiB?KaiC complex and mechanism for modulation of KaiC phosphorylation

    SciTech Connect (OSTI)

    Pattanayek, Rekha; Williams, Dewight R.; Pattanayek, Sabuj; Mori, Tetsuya; Johnson, Carl H.; Stewart, Phoebe L.; Egli, Martin

    2010-03-08

    The circadian clock of the cyanobacterium Synechococcus elongatus can be reconstituted in vitro by the KaiA, KaiB and KaiC proteins in the presence of ATP. The principal clock component, KaiC, undergoes regular cycles between hyper- and hypo-phosphorylated states with a period of ca. 24 h that is temperature compensated. KaiA enhances KaiC phosphorylation and this enhancement is antagonized by KaiB. Throughout the cycle Kai proteins interact in a dynamic manner to form complexes of different composition. We present a three-dimensional model of the S. elongatus KaiB-KaiC complex based on X-ray crystallography, negative-stain and cryo-electron microscopy, native gel electrophoresis and modelling techniques. We provide experimental evidence that KaiB dimers interact with KaiC from the same side as KaiA and for a conformational rearrangement of the C-terminal regions of KaiC subunits. The enlarged central channel and thus KaiC subunit separation in the C-terminal ring of the hexamer is consistent with KaiC subunit exchange during the dephosphorylation phase. The proposed binding mode of KaiB explains the observation of simultaneous binding of KaiA and KaiB to KaiC, and provides insight into the mechanism of KaiB's antagonism of KaiA.

  11. Organizational Structure | Photosynthetic Antenna Research Center

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

    Organizational Structure Organizational Structure

  12. Hydrogen embrittlement of structural steels.

    SciTech Connect (OSTI)

    Somerday, Brian P.

    2010-06-01

    Carbon-manganese steels are candidates for the structural materials in hydrogen gas pipelines, however it is well known that these steels are susceptible to hydrogen embrittlement. Decades of research and industrial experience have established that hydrogen embrittlement compromises the structural integrity of steel components. This experience has also helped identify the failure modes that can operate in hydrogen containment structures. As a result, there are tangible ideas for managing hydrogen embrittement in steels and quantifying safety margins for steel hydrogen containment structures. For example, fatigue crack growth aided by hydrogen embrittlement is a key failure mode for steel hydrogen containment structures subjected to pressure cycling. Applying appropriate structural integrity models coupled with measurement of relevant material properties allows quantification of safety margins against fatigue crack growth in hydrogen containment structures. Furthermore, application of these structural integrity models is aided by the development of micromechanics models, which provide important insights such as the hydrogen distribution near defects in steel structures. The principal objective of this project is to enable application of structural integrity models to steel hydrogen pipelines. The new American Society of Mechanical Engineers (ASME) B31.12 design code for hydrogen pipelines includes a fracture mechanics-based design option, which requires material property inputs such as the threshold for rapid cracking and fatigue crack growth rate under cyclic loading. Thus, one focus of this project is to measure the rapid-cracking thresholds and fatigue crack growth rates of line pipe steels in high-pressure hydrogen gas. These properties must be measured for the base materials but more importantly for the welds, which are likely to be most vulnerable to hydrogen embrittlement. The measured properties can be evaluated by predicting the performance of the pipeline using a relevant structural integrity model, such as that in ASME B31.12. A second objective of this project is to enable development of micromechanics models of hydrogen embrittlement in pipeline steels. The focus of this effort is to establish physical models of hydrogen embrittlement in line pipe steels using evidence from analytical techniques such as electron microscopy. These physical models then serve as the framework for developing sophisticated finite-element models, which can provide quantitative insight into the micromechanical state near defects. Understanding the micromechanics of defects can ensure that structural integrity models are applied accurately and conservatively.

  13. Photovoltaics Business Models

    SciTech Connect (OSTI)

    Frantzis, L.; Graham, S.; Katofsky, R.; Sawyer, H.

    2008-02-01

    This report summarizes work to better understand the structure of future photovoltaics business models and the research, development, and demonstration required to support their deployment.

  14. Electronic structure of superconductivity refined

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

    Electronic structure of superconductivity refined Electronic structure of superconductivity refined A team of physicists propose a new model that expands on a little understood aspect of the electronic structure in high-temperature superconductors. July 10, 2008 Los Alamos National Laboratory sits on top of a once-remote mesa in northern New Mexico with the Jemez mountains as a backdrop to research and innovation covering multi-disciplines from bioscience, sustainable energy sources, to plasma

  15. Nanocrystal structures

    DOE Patents [OSTI]

    Eisler, Hans J. (Stoneham, MA); Sundar, Vikram C. (Stoneham, MA); Walsh, Michael E. (Everett, MA); Klimov, Victor I. (Los Alamos, NM); Bawendi, Moungi G. (Cambridge, MA); Smith, Henry I. (Sudbury, MA)

    2008-12-30

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

  16. Nanocrystal structures

    DOE Patents [OSTI]

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

    2006-12-19

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

  17. Superconducting Structure

    DOE Patents [OSTI]

    Kwon, Chuhee (Los Alamos, NM); Jia, Quanxi (Los Alamos, NM); Foltyn, Stephen R. (Los Alamos, NM)

    2005-09-13

    A superconductive structure including a dielectric oxide substrate, a thin buffer layer of a superconducting material thereon; and, a layer of a rare earth-barium-copper oxide superconducting film thereon the thin layer of yttrium-barium-copper oxide, the rare earth selected from the group consisting of samarium, gadolinium, ytterbium, erbium, neodymium, dysprosium, holmium, lutetium, a combination of more than one element from the rare earth group and a combination of one or more elements from the rare earth group with yttrium, the buffer layer of superconducting material characterized as having chemical and structural compatibility with the dielectric oxide substrate and the rare earth-barium-copper oxide superconducting film is provided.

  18. Superconducting structure

    DOE Patents [OSTI]

    Kwon, Chuhee (Los Alamos, NM); Jia, Quanxi (Los Alamos, NM); Foltyn, Stephen R. (Los Alamos, NM)

    2003-04-01

    A superconductive structure including a dielectric oxide substrate, a thin buffer layer of a superconducting material thereon; and, a layer of a rare earth-barium-copper oxide superconducting film thereon the thin layer of yttrium-barium-copper oxide, the rare earth selected from the group consisting of samarium, gadolinium, ytterbium, erbium, neodymium, dysprosium, holmium, lutetium, a combination of more than one element from the rare earth group and a combination of one or more elements from the rare earth group with yttrium, the buffer layer of superconducting material characterized as having chemical and structural compatibility with the dielectric oxide substrate and the rare earth-barium-copper oxide superconducting film is provided.

  19. Terminal structure

    DOE Patents [OSTI]

    Schmidt, Frank (Langenhagen, DE); Allais, Arnaud (Hannover, DE); Mirebeau, Pierre (Villebon sur Yvette, FR); Ganhungu, Francois (Vieux-Reng, FR); Lallouet, Nicolas (Saint Martin Boulogne, FR)

    2009-10-20

    A terminal structure (2) for a superconducting cable (1) is described. It consists of a conductor (2a) and an insulator (2b) that surrounds the conductor (2a), wherein the superconducting cable (1) has a core with a superconducting conductor (5) and a layer of insulation that surrounds the conductor (5), and wherein the core is arranged in such a way that it can move longitudinally in a cryostat. The conductor (2a) of the terminal structure (2) is electrically connected with the superconducting conductor (5) or with a normal conductor (6) that is connected with the superconducting conductor (5) by means of a tubular part (7) made of an electrically conductive material, wherein the superconducting conductor (5) or the normal conductor (6) can slide in the part (7) in the direction of the superconductor.

  20. Automated High Throughput Protein Crystallization Screening at Nanoliter Scale and Protein Structural Study on Lactate Dehydrogenase

    SciTech Connect (OSTI)

    Fenglei Li

    2006-08-09

    The purposes of our research were: (1) To develop an economical, easy to use, automated, high throughput system for large scale protein crystallization screening. (2) To develop a new protein crystallization method with high screening efficiency, low protein consumption and complete compatibility with high throughput screening system. (3) To determine the structure of lactate dehydrogenase complexed with NADH by x-ray protein crystallography to study its inherent structural properties. Firstly, we demonstrated large scale protein crystallization screening can be performed in a high throughput manner with low cost, easy operation. The overall system integrates liquid dispensing, crystallization and detection and serves as a whole solution to protein crystallization screening. The system can dispense protein and multiple different precipitants in nanoliter scale and in parallel. A new detection scheme, native fluorescence, has been developed in this system to form a two-detector system with a visible light detector for detecting protein crystallization screening results. This detection scheme has capability of eliminating common false positives by distinguishing protein crystals from inorganic crystals in a high throughput and non-destructive manner. The entire system from liquid dispensing, crystallization to crystal detection is essentially parallel, high throughput and compatible with automation. The system was successfully demonstrated by lysozyme crystallization screening. Secondly, we developed a new crystallization method with high screening efficiency, low protein consumption and compatibility with automation and high throughput. In this crystallization method, a gas permeable membrane is employed to achieve the gentle evaporation required by protein crystallization. Protein consumption is significantly reduced to nanoliter scale for each condition and thus permits exploring more conditions in a phase diagram for given amount of protein. In addition, evaporation rate can be controlled or adjusted in this method during the crystallization process to favor either nucleation or growing processes for optimizing crystallization process. The protein crystals gotten by this method were experimentally proven to possess high x-ray diffraction qualities. Finally, we crystallized human lactate dehydrogenase 1 (H4) complexed with NADH and determined its structure by x-ray crystallography. The structure of LDH/NADH displays a significantly different structural feature, compared with LDH/NADH/inhibitor ternary complex structure, that subunits in LDH/NADH complex show open conformation or two conformations on the active site while the subunits in LDH/NADH/inhibitor are all in close conformation. Multiple LDH/NADH crystals were obtained and used for x-ray diffraction experiments. Difference in subunit conformation was observed among the structures independently solved from multiple individual LDH/NADH crystals. Structural differences observed among crystals suggest the existence of multiple conformers in solution.

  1. Airfoil structure

    DOE Patents [OSTI]

    Frey, Gary A. (Poway, CA); Twardochleb, Christopher Z. (Alpine, CA)

    1998-01-01

    Past airfoil configurations have been used to improve aerodynamic performance and engine efficiencies. The present airfoil configuration further increases component life and reduces maintenance by reducing internal stress within the airfoil itself. The airfoil includes a chord and a span. Each of the chord and the span has a bow being summed to form a generally "C" configuration of the airfoil. The generally "C" configuration includes a compound bow in which internal stresses resulting from a thermal temperature gradient are reduced. The structural configuration reduces internal stresses resulting from thermal expansion.

  2. Airfoil structure

    DOE Patents [OSTI]

    Frey, G.A.; Twardochleb, C.Z.

    1998-01-13

    Past airfoil configurations have been used to improve aerodynamic performance and engine efficiencies. The present airfoil configuration further increases component life and reduces maintenance by reducing internal stress within the airfoil itself. The airfoil includes a chord and a span. Each of the chord and the span has a bow being summed to form a generally ``C`` configuration of the airfoil. The generally ``C`` configuration includes a compound bow in which internal stresses resulting from a thermal temperature gradient are reduced. The structural configuration reduces internal stresses resulting from thermal expansion. 6 figs.

  3. Coastal Structures Modeling Complex | Open Energy Information

    Open Energy Info (EERE)

    None Available Sensors Flow, Pressure Range(psi), Turbulence, Velocity, Wave Probe Data Generation Capability Real-Time No Test Services Test Services None Special...

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

    Office of Scientific and Technical Information (OSTI)

    ... Macromolecular Refinement, edited by E. Dodson, M. Moore, A. Ralph & S. Bailey, pp. 85-92. ... Macromolecular Refinement, edited by E. Dodson, M. Moore, A. Ralph & S. Bailey, pp. 75-84. ...

  5. Mapping of Forming Effects to Structural Models

    Broader source: Energy.gov [DOE]

    2012 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting

  6. Interactions of Lysozyme in Guanidinium Chloride Solutions FromStatic...

    Office of Scientific and Technical Information (OSTI)

    DE-AC02-05CH11231 Resource Type: Journal Article Resource Relation: Journal Name: Biotechnology Bioengineering; Journal Volume: 90; Journal Issue: 4; Related Information: Journal...

  7. STRUCTURE-SOIL-STRUCTURE INTERACTION AT SRS | Department of Energy

    Office of Environmental Management (EM)

    STRUCTURE-SOIL-STRUCTURE INTERACTION AT SRS STRUCTURE-SOIL-STRUCTURE INTERACTION AT SRS Structure-Soil-Structure Interaction at SRS Structural Mechanics - SRS October 25, 2011 PDF...

  8. Protein Puzzles and Scientific Solutions | Department of Energy

    Energy Savers [EERE]

    Protein Puzzles and Scientific Solutions Protein Puzzles and Scientific Solutions January 8, 2014 - 1:45pm Addthis This 3-D rendering of a lysozyme molecule shows two gadolinium atoms bound to it. Researchers soaked lysozyme crystals in a solution containing the metal gadolinium to help improve imaging quality in an experiment at SLAC's Linac Coherent Light Source (LCLS) X-ray laser. The experiment proved that LCLS can resolve the lysozyme structure without using data obtained earlier, and

  9. Armor structures

    DOE Patents [OSTI]

    Chu, Henry Shiu-Hung [Idaho Falls, ID; Lacy, Jeffrey M [Idaho Falls, ID

    2008-04-01

    An armor structure includes first and second layers individually containing a plurality of i-beams. Individual i-beams have a pair of longitudinal flanges interconnected by a longitudinal crosspiece and defining opposing longitudinal channels between the pair of flanges. The i-beams within individual of the first and second layers run parallel. The laterally outermost faces of the flanges of adjacent i-beams face one another. One of the longitudinal channels in each of the first and second layers faces one of the longitudinal channels in the other of the first and second layers. The channels of the first layer run parallel with the channels of the second layer. The flanges of the first and second layers overlap with the crosspieces of the other of the first and second layers, and portions of said flanges are received within the facing channels of the i-beams of the other of the first and second layers.

  10. 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.

  11. Bridge Structural Analysis Using CSM

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

    Bridge Structural Analysis Using Computational Structural Mechanics Background Bridge failure due to wind has been observed as far back as 1823. The latest concept for an efficient and cost-effective bridge design is the cable-stayed bridge. Bridge stay cables, however, have exhibited large-amplitude vibrations as a result of wind loadings, sometimes in combination with rain. In recent years, attempts have been made to model this problem both in the laboratory and on the computer. Several wind

  12. Transportation Systems Modeling

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

    TRACC RESEARCH Computational Fluid Dynamics Computational Structural Mechanics Transportation Systems Modeling TRANSPORTATION SYSTEMS MODELING Overview of TSM Transportation systems modeling research at TRACC uses the TRANSIMS (Transportation Analysis SIMulation System) traffic micro simulation code developed by the U.S. Department of Transportation (USDOT). The TRANSIMS code represents the latest generation of traffic simulation codes developed jointly under multiyear programs by USDOT, the

  13. Structural Health Monitoring

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

    Structural Health Monitoring Engineering Institute Structural Health Monitoring Structural Health Monitoring is the process of implementing a damage detection strategy for...

  14. Stormwater Control Structures

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

    Stormwater Control Structures Stormwater Control Structures Stormwater control structures are engineered to control run-on and runoff water from suspected contaminated sites....

  15. Dynamic cable analysis models

    SciTech Connect (OSTI)

    Palo, P.A.; Meggitt, D.J.; Nordell, W.J.

    1983-05-01

    This paper presents a summary of the development and validation of undersea cable dynamics computer models by the Naval Civil Engineering Laboratory (NCEL) under the sponsorship of the Naval Facilities Engineering Command. These models allow for the analysis of both small displacement (strumming) and large displacement (static and dynamic) deformations of arbitrarily configured cable structures. All of the large displacement models described in this paper are available to the public. This paper does not emphasize the theoretical development of the models (this information is available in other references) but emphasizes the various features of the models, the comparisons between model output and experimental data, and applications for which the models have been used.

  16. DRI Model of the U.S. Economy -- Model Documentation:

    Reports and Publications (EIA)

    1993-01-01

    Provides documentation on Data Resources, Inc., DRI Model of the U.S. Economy and the DRI Personal Computer Input/Output Model. It also describes the theoretical basis, structure and functions of both DRI models; and contains brief descriptions of the models and their equations.

  17. Structural study of ammonium metatungstate

    SciTech Connect (OSTI)

    Christian, Joel B. Whittingham, M. Stanley

    2008-08-15

    Several techniques have been used to study the structure of the Keggin-type polyoxometalate salt ammonium metatungstate (AMT)-(NH{sub 4}){sub 6}[H{sub 2}W{sub 12}O{sub 40}]*nH{sub 2}O, a potential fuel cell catalyst. The dehydrated salt is comprised of a mixture of crystallites of different unit cells in a centered eutactic cubic configuration, with an average unit cell of a{approx_equal}12.295. Varied orientations of the Keggin ions in the cubic arrangement create the differences, and orientational variation within each unit cell size represents an energy well. Progressive hydration of each crystallite leads to expansion of the lattice, with the degree of expansion depending on the locations of the water added in relation to the Keggin ion, which is influenced by cation location and hydrogen bonding. The structural hypothesis is supported by electron diffraction of single and multicrystal samples, by powder density measurements, X-ray powder diffraction studies, synchrotron powder X-ray diffraction, and a priori structural modeling studies. Based on the structure, projected active site densities are compared with nanostructured platinum catalysts for fuel cell application. - Graphical abstract: The structure of ammonium metatungstate powders are highly dependent on hydration and POM molecule rotation, with cation and hydrogen bonding forces directing a mixture of structures that have been studied with bulk and single-crystal methods. The illustration shows Monte Carlo simulated anion structural disorder for the fully dehydrated form of the title compound.

  18. Functional Insights from Structural Genomics

    SciTech Connect (OSTI)

    Forouhar,F.; Kuzin, A.; Seetharaman, J.; Lee, I.; Zhou, W.; Abashidze, M.; Chen, Y.; Montelione, G.; Tong, L.; et al

    2007-01-01

    Structural genomics efforts have produced structural information, either directly or by modeling, for thousands of proteins over the past few years. While many of these proteins have known functions, a large percentage of them have not been characterized at the functional level. The structural information has provided valuable functional insights on some of these proteins, through careful structural analyses, serendipity, and structure-guided functional screening. Some of the success stories based on structures solved at the Northeast Structural Genomics Consortium (NESG) are reported here. These include a novel methyl salicylate esterase with important role in plant innate immunity, a novel RNA methyltransferase (H. influenzae yggJ (HI0303)), a novel spermidine/spermine N-acetyltransferase (B. subtilis PaiA), a novel methyltransferase or AdoMet binding protein (A. fulgidus AF{_}0241), an ATP:cob(I)alamin adenosyltransferase (B. subtilis YvqK), a novel carboxysome pore (E. coli EutN), a proline racemase homolog with a disrupted active site (B. melitensis BME11586), an FMN-dependent enzyme (S. pneumoniae SP{_}1951), and a 12-stranded {beta}-barrel with a novel fold (V. parahaemolyticus VPA1032).

  19. PROBABILISTIC STRUCTURAL RESPONSE OF STRUCTURE UNDER COLLAPSE LOADING

    SciTech Connect (OSTI)

    J. PEPIN; E. RODRIGUEZ; ET AL

    2001-01-05

    Engineers at Los Alamos National Laboratory (LANL) are currently developing the capability to provide a reliability-based structural evaluation technique for performing weapon reliability assessments. To enhance the analyst's confidence with these new methods, an integrated experiment and analysis project has been developed. The uncertainty associated with the collapse response of commercially available spherical marine float is evaluated with the aid of the non-linear explicit dynamics code DYNA3D (Whirley and Engelmann 1988) coupled with the probabilistic code NESSUS (Numerical Evaluation of Stochastic Structures Under Stress) (Thacker et al. 1998). Variations in geometric shape parameters and uncertainties in material parameters are characterized and included in the probabilistic model.

  20. Dipole rescattering and the nuclear structure function

    SciTech Connect (OSTI)

    Carvalho, F.; Goncalves, V. P.; Navarra, F. S.; Oliveira, E. G.

    2013-03-25

    In the framework of the dipole model, we study the effects of the dipole multiple scatterings in a nuclear target and compute the nuclear structure function. We compare different unitarization schemes and confront our results with the E665 data.

  1. Eta Structure Function via Photo-production

    SciTech Connect (OSTI)

    Ghahramany, N.; Ghanaatian, M.; Bazrafshan, A.

    2008-04-21

    By using isobar model and the latest data, the structure function of Eta particle is calculated in the process of photo-production. This calculation is carried out for photon energy range of 0.750-3 GeV. The variations of the structure function are given in terms of scattering angle for different incoming photon energy.

  2. Variably porous structures

    DOE Patents [OSTI]

    Braun, Paul V. (Savoy, IL); Yu, Xindi (Urbana, IL)

    2011-01-18

    A method of making a monolithic porous structure, comprises electrodepositing a material on a template; removing the template from the material to form a monolithic porous structure comprising the material; and electropolishing the monolithic porous structure.

  3. Structural Molecular Biology, SSRL

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

    Highlights Training Workshops & Summer Schools Summer Students Structural Molecular Biology Illuminating Biological Structures at the Atomic and Molecular Levels Your browser...

  4. Advanced strategic interceptor composite structures

    SciTech Connect (OSTI)

    Ennis, D.H.; Patty, C.E. Jr.

    1993-12-31

    Launch mass reduction, stiffness increase, and primary bending mode frequency increase remain the prime focus of the US Army Strategic Defense Command (USASDC) advanced composite material development and testing program. The initial activity was directed toward fabrication of a demonstration structure consistent with the Ground-Based Interceptor (GBI) ERIS flight design. The objectives of this phase of the work were three-fold: selection of the optimum composite materials; concurrent bonding and joining technology development; evaluation of the performance of each test structure relative to its metal counterpart and relative to alternative composites. The effort exceeded model predictions. The resin matrix composite structure mass was 52% lower than the metal design. Modal testing demonstrated a 200% increase in stiffness and a 41% gain in first mode bending frequency. Given the demonstrated level of success, an additional element was added to the task focus: cost-effective, mass quantity fabrication techniques. Single step technology has been successfully applied to a relatively simple thermoset based bridge structure. Two step molding and assembly have been demonstrated for a GBI-X class thermoplastic structure. Preliminary testing has been completed to isolate and resolve problems associated with single step fabrication of the more complex GBI-X class structure. Fabrication of an appropriate test article as preparation for modal survey evaluation of the latter is in progress. Results are presented. Future program directions are summarized.

  5. Systems Modeling

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

    ... Model Nambe Pueblo Water Budget Model Hydrogen Futures Simulations Model Barton Springs ... & Analysis Project Algae Biofuels Techno-Economic Modeling and Analysis Project Climate ...

  6. Electronic Structure of Warm Dense Matter via Multicenter Green...

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

    Electronic Structure of Warm Dense Matter via Multicenter Green's Function Technique Research Personnel Modeling The proposed research addresses the Warm Dense Matter area...

  7. Properties of Inconel 625 Mesh Structures Grown by Electron Beam...

    Office of Scientific and Technical Information (OSTI)

    Relationships between electron beam parameters (beam current, beam speed, and beam focus) ... Simple models have been used to understand better these relationships. Structural ...

  8. Structure of The Dixie Valley Geothermal System, a "Typical"...

    Open Energy Info (EERE)

    geothermal system have been debated for some time. The primary structural model ahs been a single fault with 54 dip. New data including a detailed gravity survey,...

  9. OE Updates Organizational Structure to Operate More Strategically...

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

    strategic, and innovative in an increasingly complex and rapidly-changing environment. ... an Energy Infrastructure Modeling and Analysis division, and re-structuring two ...

  10. Structural Rearrangement in Ebola Virus Protein VP40 Creates...

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

    lab revealed how the filaments undergo electrostatically driven rearrangements and polymerization to build and bud Ebola virus virions. Atomic models built from their structures...

  11. Sierra Structural Dynamics User's Notes

    SciTech Connect (OSTI)

    Reese, Garth M.

    2015-10-19

    Sierra/SD provides a massively parallel implementation of structural dynamics finite element analysis, required for high fidelity, validated models used in modal, vibration, static and shock analysis of weapons systems. This document provides a users guide to the input for Sierra/SD. Details of input specifications for the different solution types, output options, element types and parameters are included. The appendices contain detailed examples, and instructions for running the software on parallel platforms.

  12. coherent-structures-html

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

    Role of Coherent Structures in Scour Process Around Bridge Piers and Abutments

  13. The crystal structures of two salivary cystatins from the tick Ixodes scapularis and the effect of these inhibitors on the establishment of Borrelia burgdorferi infection in a murine model

    SciTech Connect (OSTI)

    Kotsyfakis, Michalis; Horka, Helena; Salat, Jiri; Andersen, John F.

    2010-11-17

    We have previously demonstrated that two salivary cysteine protease inhibitors from the Borrelia burgdorferi (Lyme disease) vector Ixodes scapularis - namely sialostatins L and L2 - play an important role in tick biology, as demonstrated by the fact that silencing of both sialostatins in tandem results in severe feeding defects. Here we show that sialostatin L2 - but not sialostatin L - facilitates the growth of B. burgdorferi in murine skin. To examine the structural basis underlying these differential effects of the two sialostatins, we have determined the crystal structures of both sialostatin L and L2. This is the first structural analysis of cystatins from an invertebrate source. Sialostatin L2 crystallizes as a monomer with an 'unusual' conformation of the N-terminus, while sialostatin L crystallizes as a domain-swapped dimer with an N-terminal conformation similar to other cystatins. Deletion of the 'unusual' N-terminal five residues of sialostatin L2 results in marked changes in its selectivity, suggesting that this region is a particularly important determinant of the biochemical activity of sialostatin L2. Collectively, our results reveal the structure of two tick salivary components that facilitate vector blood feeding and that one of them also supports pathogen transmission to the vertebrate host.

  14. Nuclear Models

    SciTech Connect (OSTI)

    Fossion, Ruben [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, Apartado Postal 70-543, Mexico D. F., C.P. 04510 (Mexico)

    2010-09-10

    The atomic nucleus is a typical example of a many-body problem. On the one hand, the number of nucleons (protons and neutrons) that constitute the nucleus is too large to allow for exact calculations. On the other hand, the number of constituent particles is too small for the individual nuclear excitation states to be explained by statistical methods. Another problem, particular for the atomic nucleus, is that the nucleon-nucleon (n-n) interaction is not one of the fundamental forces of Nature, and is hard to put in a single closed equation. The nucleon-nucleon interaction also behaves differently between two free nucleons (bare interaction) and between two nucleons in the nuclear medium (dressed interaction).Because of the above reasons, specific nuclear many-body models have been devised of which each one sheds light on some selected aspects of nuclear structure. Only combining the viewpoints of different models, a global insight of the atomic nucleus can be gained. In this chapter, we revise the the Nuclear Shell Model as an example of the microscopic approach, and the Collective Model as an example of the geometric approach. Finally, we study the statistical properties of nuclear spectra, basing on symmetry principles, to find out whether there is quantum chaos in the atomic nucleus. All three major approaches have been rewarded with the Nobel Prize of Physics. In the text, we will stress how each approach introduces its own series of approximations to reduce the prohibitingly large number of degrees of freedom of the full many-body problem to a smaller manageable number of effective degrees of freedom.

  15. Photonic band gap structure simulator

    DOE Patents [OSTI]

    Chen, Chiping; Shapiro, Michael A.; Smirnova, Evgenya I.; Temkin, Richard J.; Sirigiri, Jagadishwar R.

    2006-10-03

    A system and method for designing photonic band gap structures. The system and method provide a user with the capability to produce a model of a two-dimensional array of conductors corresponding to a unit cell. The model involves a linear equation. Boundary conditions representative of conditions at the boundary of the unit cell are applied to a solution of the Helmholtz equation defined for the unit cell. The linear equation can be approximated by a Hermitian matrix. An eigenvalue of the Helmholtz equation is calculated. One computation approach involves calculating finite differences. The model can include a symmetry element, such as a center of inversion, a rotation axis, and a mirror plane. A graphical user interface is provided for the user's convenience. A display is provided to display to a user the calculated eigenvalue, corresponding to a photonic energy level in the Brilloin zone of the unit cell.

  16. Structural health monitoring for ship structures

    SciTech Connect (OSTI)

    Farrar, Charles; Park, Gyuhae; Angel, Marian; Bement, Matthew; Salvino, Liming

    2009-01-01

    Currently the Office of Naval Research is supporting the development of structural health monitoring (SHM) technology for U.S. Navy ship structures. This application is particularly challenging because of the physical size of these structures, the widely varying and often extreme operational and environmental conditions associated with these ships missions, lack of data from known damage conditions, limited sensing that was not designed specifically for SHM, and the management of the vast amounts of data that can be collected during a mission. This paper will first define a statistical pattern recognition paradigm for SHM by describing the four steps of (1) Operational Evaluation, (2) Data Acquisition, (3) Feature Extraction, and (4) Statistical Classification of Features as they apply to ship structures. Note that inherent in the last three steps of this process are additional tasks of data cleansing, compression, normalization and fusion. The presentation will discuss ship structure SHM challenges in the context of applying various SHM approaches to sea trials data measured on an aluminum multi-hull high-speed ship, the HSV-2 Swift. To conclude, the paper will discuss several outstanding issues that need to be addressed before SHM can make the transition from a research topic to actual field applications on ship structures and suggest approaches for addressing these issues.

  17. Stormwater Control Structures

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

    Stormwater Control Structures Stormwater Control Structures Stormwater control structures are engineered to control run-on and runoff water from suspected contaminated sites. Structures trap sediment, keep water on-site, slow water flow and redirect water around problem areas. Rock check dams Rock check dams Silt tence Silt fence Sediment trap Sediment trap Wood mulch and native seed Wood mulch and native seed Gabion Gabion Concrete lined swales Concrete lined swales Hydroseeding Hydroseeding

  18. Neutron reflecting supermirror structure

    DOE Patents [OSTI]

    Wood, James L. (Drayton Plains, MI)

    1992-01-01

    An improved neutron reflecting supermirror structure comprising a plurality of stacked sets of bilayers of neutron reflecting materials. The improved neutron reflecting supermirror structure is adapted to provide extremely good performance at high incidence angles, i.e. up to four time the critical angle of standard neutron mirror structures. The reflection of neutrons striking the supermirror structure at a high critical angle provides enhanced neutron throughput, and hence more efficient and economical use of neutron sources.

  19. Cambridge Structural Database

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

    Cambridge Structural Database Cambridge Structural Database LANL researchers can access WebCSD from offsite via Remote Access. Question? 667-5809 Email Cambridge Structural Database (CSD) includes bibliographic, chemical, and crystallographic information for organic molecules and metal-organic compounds. The crystal structure data comes from the open literature or direct deposits by researchers. The CSD System incorporations a suite of flexible search and analysis tools. The Research Library

  20. Neutron reflecting supermirror structure

    DOE Patents [OSTI]

    Wood, J.L.

    1992-12-01

    An improved neutron reflecting supermirror structure comprising a plurality of stacked sets of bilayers of neutron reflecting materials. The improved neutron reflecting supermirror structure is adapted to provide extremely good performance at high incidence angles, i.e. up to four time the critical angle of standard neutron mirror structures. The reflection of neutrons striking the supermirror structure at a high critical angle provides enhanced neutron throughput, and hence more efficient and economical use of neutron sources. 2 figs.

  1. Railway vehicle body structures

    SciTech Connect (OSTI)

    Not Available

    1985-01-01

    The strength and durability of railway vehicle structures is a major topic of engineering research and design. To reflect this importance the Railway Division of the Institution of Mechanical Engineers organised a conference to discuss all matters relating to railway vehicle design. This book presents the papers discussed in that conference. The contents include: Vehicle body design and the UIC's international contribution; LUL prototype 1986 stock - body structure; vehicle structure for the intermediate capacity transmit system vehicles; car body technology of advanced light rapid transit vehicles; concepts, techniques and experience in the idealization of car body structures for finite element analysis; Calcutta metropolitan railway; design for a lightweight diesel multiple unit body; the design of lightweight inter-city coal structures; the BREL international coach body shell structure; new concepts and design techniques versus material standards; structures of BR diesel electric freight locomotives; structural design philosophy for electric locomotives; suspension design for a locomotive with low structural frequencies; freight wagon structures; a finite element study of coal bodyside panels including the effects of joint flexibility; a fresh approach to the problem of car body design strength; energy absorption in automatic couplings and draw gear; passenger vehicle design loads and structural crashworthiness; design of the front part of railway vehicles (in case of frontal impact); the development of a theoretical technique for rail vehicle structural crashworthiness.

  2. Catalytic distillation structure

    DOE Patents [OSTI]

    Smith, Jr., Lawrence A. (Bellaire, TX)

    1984-01-01

    Catalytic distillation structure for use in reaction distillation columns, a providing reaction sites and distillation structure and consisting of a catalyst component and a resilient component intimately associated therewith. The resilient component has at least about 70 volume % open space and being present with the catalyst component in an amount such that the catalytic distillation structure consist of at least 10 volume % open space.

  3. Vitrified underground structures

    DOE Patents [OSTI]

    Murphy, Mark T. (Kennewick, WA); Buelt, James L. (Richland, WA); Stottlemyre, James A. (Richland, WA); Tixier, Jr., John S. (Richland, WA)

    1992-01-01

    A method of making vitrified underground structures in which 1) the vitrification process is started underground, and 2) a thickness dimension is controlled to produce substantially planar vertical and horizontal vitrified underground structures. Structures may be placed around a contaminated waste site to isolate the site or may be used as aquifer dikes.

  4. Bayesian Calibration of the Community Land Model using Surrogates...

    Office of Scientific and Technical Information (OSTI)

    CLM, and solves the parameter estimation problem using a Markov chain Monte Carlo sampler. ... models; structural error models; Markov chain Monte Word Cloud More Like This ...

  5. Numerical Modeling Of Basin And Range Geothermal Systems | Open...

    Open Energy Info (EERE)

    for extensional geothermal systems that include structure, heat input, and permeability distribution have been established using numerical models. Extensional geothermal...

  6. Sierra Structural Dynamics Theory Manual

    SciTech Connect (OSTI)

    Reese, Garth M.

    2015-10-19

    Sierra/SD provides a massively parallel implementation of structural dynamics finite element analysis, required for high fidelity, validated models used in modal, vibration, static and shock analysis of structural systems. This manual describes the theory behind many of the constructs in Sierra/SD. For a more detailed description of how to use Sierra/SD , we refer the reader to Sierra/SD, User's Notes . Many of the constructs in Sierra/SD are pulled directly from published material. Where possible, these materials are referenced herein. However, certain functions in Sierra/SD are specific to our implementation. We try to be far more complete in those areas. The theory manual was developed from several sources including general notes, a programmer notes manual, the user's notes and of course the material in the open literature. This page intentionally left blank.

  7. computational-structural-mechanics-student-thesis

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

    Structural Mechanics Student Thesis Abstract NUMERICAL MODELING OF STAY CABLES AND STAY CABLE BRIDGES The Computational Structural Mechanics staff at TRACC is supporting two students from Northern Illinois University who are working for a Masters degree. The CSM staff is directing the thesis research and working with them on two projects: (1) cable-stay bridge vibrations due to traffic loading and (2) aerodynamic loading on stay cables. During this quarter, Srihari Vannemreddi successfully

  8. Protein Structure Recognition: From Eigenvector Analysis to Structural...

    Office of Scientific and Technical Information (OSTI)

    ThesisDissertation: Protein Structure Recognition: From Eigenvector Analysis to Structural Threading Method Citation Details In-Document Search Title: Protein Structure ...

  9. Biomass Scenario Model

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

    Biomass Scenario Model 24 March 2015 BETO Analysis Platform Peer Review Brian Bush National Renewable Energy Laboratory This presentation does not contain any proprietary, confidential, or otherwise restricted information 3 Government Policies Analysis Implications Inclusion decisions/scope Marketplace Structure Producer/Consumer exchanges Investment Financial decisions Input Scenarios Feedstock demand Oil prices Learning curves Evolution of Supply Chain for Biofuels Goals and Objectives *

  10. Solving coiled-coil protein structures

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

    Dauter, Zbigniew

    2015-02-26

    With the availability of more than 100,000 entries stored in the Protein Data Bank (PDB) that can be used as search models, molecular replacement (MR) is currently the most popular method of solving crystal structures of macromolecules. Significant methodological efforts have been directed in recent years towards making this approach more powerful and practical. This resulted in the creation of several computer programs, highly automated and user friendly, that are able to successfully solve many structures even by researchers who, although interested in structures of biomolecules, are not very experienced in crystallography.

  11. Cohesive Zone Model User Element

    Energy Science and Technology Software Center (OSTI)

    2007-04-17

    Cohesive Zone Model User Element (CZM UEL) is an implementation of a Cohesive Zone Model as an element for use in finite element simulations. CZM UEL computes a nodal force vector and stiffness matrix from a vector of nodal displacements. It is designed for structural analysts using finite element software to predict crack initiation, crack propagation, and the effect of a crack on the rest of a structure.

  12. Catalytic distillation structure

    DOE Patents [OSTI]

    Smith, L.A. Jr.

    1984-04-17

    Catalytic distillation structure is described for use in reaction distillation columns, and provides reaction sites and distillation structure consisting of a catalyst component and a resilient component intimately associated therewith. The resilient component has at least about 70 volume % open space and is present with the catalyst component in an amount such that the catalytic distillation structure consists of at least 10 volume % open space. 10 figs.

  13. Undergraduate Program Salary Structure

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

    Salary Structure Undergraduate Program Salary Structure Point your career towards Los Alamos Lab: work with the best minds on the planet in an inclusive environment that is rich in intellectual vitality and opportunities for growth. Contact Student Programs (505) 665-8899 Email Undergraduate salary determination process Salaries are evaluated from students' current transcripts based on college academic progression and hours completed in a degree program. Professional Salary Structure Years

  14. Used Nuclear Fuel Loading and Structural Performance Under Normal

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

    Conditions of Transport - Modeling, Simulation and Experimental Integration RD&D Plan | Department of Energy Nuclear Fuel Loading and Structural Performance Under Normal Conditions of Transport - Modeling, Simulation and Experimental Integration RD&D Plan Used Nuclear Fuel Loading and Structural Performance Under Normal Conditions of Transport - Modeling, Simulation and Experimental Integration RD&D Plan Used nuclear fuel (UNF) must maintain its integrity during the storage

  15. STRUCTURAL AND MECHANICAL EFFECTS OF RADIATION EXPOSURE ON FILLED

    Office of Scientific and Technical Information (OSTI)

    ELASTOMERS - RECENT INSIGHTS FROM EXPERIMENTS AND MODELING (Conference) | SciTech Connect Conference: STRUCTURAL AND MECHANICAL EFFECTS OF RADIATION EXPOSURE ON FILLED ELASTOMERS - RECENT INSIGHTS FROM EXPERIMENTS AND MODELING Citation Details In-Document Search Title: STRUCTURAL AND MECHANICAL EFFECTS OF RADIATION EXPOSURE ON FILLED ELASTOMERS - RECENT INSIGHTS FROM EXPERIMENTS AND MODELING Authors: Maiti, A ; Weisgraber, T ; Gee, R ; Dinh, L ; Wilson, T ; Small, W ; Alviso, C ; Chinn, S ;

  16. Structural Health Monitoring Tools

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

    Structure Dataset to expand menu (d) Click on Dataset output 9. Add and configure Statistical Moments function as Step 3 of sequence (a) Navigate to SHMFunctionsFeature...

  17. Neutron reflecting supermirror structure

    DOE Patents [OSTI]

    Wood, James L. (Drayton Plains, MI)

    1992-01-01

    An improved neutron reflecting supermirror structure comprising a plurality of stacked sets of bilayers of neutron reflecting materials. The improved neutron reflecting supermirror structure is adapted to provide extremely good performance at high incidence angles, i.e. up to four time the critical angle of standard neutron mirror structures. The reflection of neutrons striking the supermirror structure at a high critical angle provides enhanced neutron throughput, and hence more efficient and economical use of neutron sources. One layer of each set of bilayers consist of titanium, and the second layer of each set of bilayers consist of an alloy of nickel with carbon interstitially present in the nickel alloy.

  18. Structural Health Monitoring

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

    Time Reversal Acoustics LANL also investigates the applicability of time reversal concept in modern acoustics to structural damage identification. In the time reversal...

  19. Controlling Graphene's Electronic Structure

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

    spectroscopy (ARPES) at ALS Beamline 7.0.1, a team of scientists from the ALS and Germany characterized the electronic band structure and successfully controlled the gap...

  20. Controlling Graphene's Electronic Structure

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

    Controlling Graphene's Electronic Structure Print Graphene, because of its unusual electron properties, reduced dimensionality, and scale, has enormous potential for use in...

  1. Controlling Graphene's Electronic Structure

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

    Controlling Graphene's Electronic Structure Print Wednesday, 25 April 2007 00:00 Graphene, because of its unusual electron properties, reduced dimensionality, and scale,...

  2. Effective Incentive Structures

    Broader source: Energy.gov [DOE]

    Presents an in-depth look at effective incentive structures, how to clarify your program goals, and tips to plan for the long term.

  3. XAFS Model Compound Library

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

    Newville, Matthew

    The XAFS Model Compound Library contains XAFS data on model compounds. The term "model" compounds refers to compounds of homogeneous and well-known crystallographic or molecular structure. Each data file in this library has an associated atoms.inp file that can be converted to a feff.inp file using the program ATOMS. (See the related Searchable Atoms.inp Archive at http://cars9.uchicago.edu/~newville/adb/) This Library exists because XAFS data on model compounds is useful for several reasons, including comparing to unknown data for "fingerprinting" and testing calculations and analysis methods. The collection here is currently limited, but is growing. The focus to date has been on inorganic compounds and minerals of interest to the geochemical community. [Copied, with editing, from http://cars9.uchicago.edu/~newville/ModelLib/

  4. Handbook on dynamics of jointed structures.

    SciTech Connect (OSTI)

    Ames, Nicoli M.; Lauffer, James P.; Jew, Michael D.; Segalman, Daniel Joseph; Gregory, Danny Lynn; Starr, Michael James; Resor, Brian Ray

    2009-07-01

    The problem of understanding and modeling the complicated physics underlying the action and response of the interfaces in typical structures under dynamic loading conditions has occupied researchers for many decades. This handbook presents an integrated approach to the goal of dynamic modeling of typical jointed structures, beginning with a mathematical assessment of experimental or simulation data, development of constitutive models to account for load histories to deformation, establishment of kinematic models coupling to the continuum models, and application of finite element analysis leading to dynamic structural simulation. In addition, formulations are discussed to mitigate the very short simulation time steps that appear to be required in numerical simulation for problems such as this. This handbook satisfies the commitment to DOE that Sandia will develop the technical content and write a Joints Handbook. The content will include: (1) Methods for characterizing the nonlinear stiffness and energy dissipation for typical joints used in mechanical systems and components. (2) The methodology will include practical guidance on experiments, and reduced order models that can be used to characterize joint behavior. (3) Examples for typical bolted and screw joints will be provided.

  5. Calcium silicate insulation structure

    DOE Patents [OSTI]

    Kollie, Thomas G. (Oak Ridge, TN); Lauf, Robert J. (Oak Ridge, TN)

    1995-01-01

    An insulative structure including a powder-filled evacuated casing utilizes a quantity of finely divided synthetic calcium silicate having a relatively high surface area. The resultant structure-provides superior thermal insulating characteristics over a broad temperature range and is particularly well-suited as a panel for a refrigerator or freezer or the insulative barrier for a cooler or a insulated bottle.

  6. Optoelectronic Mounting Structure

    DOE Patents [OSTI]

    Anderson, Gene R. (Albuquerque, NM); Armendariz, Marcelino G. (Albuquerque, NM); Baca, Johnny R. F. (Albuquerque, NM); Bryan, Robert P. (Albuquerque, NM); Carson, Richard F. (Albuquerque, NM); Chu, Dahwey (Albuquerque, NM); Duckett, III, Edwin B. (Albuquerque, NM); McCormick, Frederick B. (Albuquerque, NM); Peterson, David W. (Sandia Park, NM); Peterson, Gary D. (Albuquerque, NM); Reber, Cathleen A. (Corrales, NM); Reysen, Bill H. (Lafayette, CO)

    2004-10-05

    An optoelectronic mounting structure is provided that may be used in conjunction with an optical transmitter, receiver or transceiver module. The mounting structure may be a flexible printed circuit board. Thermal vias or heat pipes in the head region may transmit heat from the mounting structure to the heat spreader. The heat spreader may provide mechanical rigidity or stiffness to the heat region. In another embodiment, an electrical contact and ground plane may pass along a surface of the head region so as to provide an electrical contact path to the optoelectronic devices and limit electromagnetic interference. In yet another embodiment, a window may be formed in the head region of the mounting structure so as to provide access to the heat spreader. Optoelectronic devices may be adapted to the heat spreader in such a manner that the devices are accessible through the window in the mounting structure.

  7. Programming models

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

    Task-based models Task-based models and abstractions (such as offered by CHARM++, Legion and HPX, for example) offer many attractive features for mapping computations onto...

  8. Modern concepts in molecular modeling

    SciTech Connect (OSTI)

    Bajorath, J.; Klein, T.E.

    1996-12-31

    This session focused on the application of computer models and the development and application of various energy functions to study the structure, energetics and dynamics of proteins and their interactions with ligands. These studies provide an exciting view of current developments in computer-aided molecular modeling and theoretical analysis of biological molecules.

  9. Lifecycle Model

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

    1997-05-21

    This chapter describes the lifecycle model used for the Departmental software engineering methodology.

  10. Graduate Program Salary Structure

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

    Salary Structure Graduate Program Salary Structure Point your career towards Los Alamos Lab: work with the best minds on the planet in an inclusive environment that is rich in intellectual vitality and opportunities for growth. Contact Student Programs (505) 665-0987 Email GRA salary determination process Salaries are determined by evaluating students' current transcripts using the following criteria: Salaries for graduate students are based on completion of 12 credit hours annually for the

  11. Structure function monitor

    DOE Patents [OSTI]

    McGraw, John T. (Placitas, NM); Zimmer, Peter C. (Albuquerque, NM); Ackermann, Mark R. (Albuquerque, NM)

    2012-01-24

    Methods and apparatus for a structure function monitor provide for generation of parameters characterizing a refractive medium. In an embodiment, a structure function monitor acquires images of a pupil plane and an image plane and, from these images, retrieves the phase over an aperture, unwraps the retrieved phase, and analyzes the unwrapped retrieved phase. In an embodiment, analysis yields atmospheric parameters measured at spatial scales from zero to the diameter of a telescope used to collect light from a source.

  12. Controlling Graphene's Electronic Structure

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

    Controlling Graphene's Electronic Structure Controlling Graphene's Electronic Structure Print Wednesday, 25 April 2007 00:00 Graphene, because of its unusual electron properties, reduced dimensionality, and scale, has enormous potential for use in ultrafast electronic transistors. It exhibits high conductivity and an anomalous quantum Hall effect (a phenomenon exhibited by certain semiconductor devices at low temperatures and high magnetic fields). Among its novel properties, graphene's

  13. Structured luminescence conversion layer

    DOE Patents [OSTI]

    Berben, Dirk; Antoniadis, Homer; Jermann, Frank; Krummacher, Benjamin Claus; Von Malm, Norwin; Zachau, Martin

    2012-12-11

    An apparatus device such as a light source is disclosed which has an OLED device and a structured luminescence conversion layer deposited on the substrate or transparent electrode of said OLED device and on the exterior of said OLED device. The structured luminescence conversion layer contains regions such as color-changing and non-color-changing regions with particular shapes arranged in a particular pattern.

  14. Pairwise covariance adds little to secondary structure prediction but improves the prediction of non-canonical local structure

    SciTech Connect (OSTI)

    Bystroff, Christopher; Webb-Robertson, Bobbie-Jo M.

    2009-05-06

    Amino acid sequence probability distributions, or profiles, have been used successfully to predict secondary structure and local structure in proteins. Profile models assume the statistical independence of each position in the sequence, but the energetics of protein folding is better captured in a scoring function that is based on pairwise interactions, like a force field. I-sites motifs are short sequence/structure motifs that populate the protein structure database due to energy-driven convergent evolution. Here we show that a pairwise covariant sequence model does not predict alpha helix or beta strand significantly better overall than a profile-based model, but it does improve the prediction of certain loop motifs. The finding is best explained by considering secondary structure profiles as multivariant, all-or-none models, which subsume covariant models. Pairwise covariance is nonetheless present and energetically rational. Examples of negative design are present, where the covariances disfavor non-native structures. Measured pairwise covariances are shown to be statistically robust in cross-validation tests, as long as the amino acid alphabet is reduced to nine classes. We present an updated I-sites local structure motif library and web server that provide sequence covariance information for all types of local structure in globular proteins.

  15. Climate Model Output Rewriter

    Energy Science and Technology Software Center (OSTI)

    2004-06-21

    CMOR comprises a set of FORTRAN 90 dunctions that can be used to produce CF-compliant netCDF files. The structure of the files created by CMOR and the metadata they contain fulfill the requirements of many of the climate community’s standard model experiments (which are referred to here as "MIPS", which stands for "model intercomparison project", including, for example, AMIP, CMIP, CFMIP, PMIP, APE, and IPCC scenario runs), CMOR was not designed to serve as anmore » all-purpose wfiter of CF-compliant netCDF files, but simply to reduce the effort required to prepare and manage MIP data. Although MIPs encourage systematic analysis of results across models, this is only easy to do if the model output is written in a common format with files structured similarly and with sufficient metadata uniformly stored according to a common standard. Individual modeling groups store their data in different ways. but if a group can read its own data with FORTRAN, then it should easily be able to transform the data, using CMOR, into the common format required by the MIPs, The adoption of CMOR as a standard code for exchanging climate data will facilitate participation in MIPs because after learning how to satisfy the output requirements of one MIP, it will be easy to prepare output for the other MIPs.« less

  16. On Reflexive Data Models

    SciTech Connect (OSTI)

    Petrov, S.

    2000-08-20

    An information system is reflexive if it stores a description of its current structure in the body of stored information and is acting on the base of this information. A data model is reflexive, if its language is meta-closed and can be used to build such a system. The need for reflexive data models in new areas of information technology applications is argued. An attempt to express basic notions related to information systems is made in the case when the system supports and uses meta-closed representation of the data.

  17. Structure-Soil-Structure Interaction Effects: Seismic Analysis of Safety-Related Collocated Structures

    Office of Environmental Management (EM)

    STRUCTURE-SOIL- STRUCTURE INTERACTION AT SRS Structural Mechanics - SRS October 25, 2011 1 Objective Determination of Structure Soil Structure Interaction (SSSI) effects, if any between large and more massive Process Building (PB) and Exhaust Fan Building (EFB). Results of the SSSI analysis were compared with those from Soil Structure Interaction (SSI) analysis of the individual buildings, for the following parameters: * In-structure floor response spectra (ISRS) * Transfer functions * Relative

  18. Structural evolution of zirconia nanopowders as a coagulation process

    SciTech Connect (OSTI)

    Doroshkevich, A. S. Danilenko, I. A.; Konstantinova, T. E.; Volkova, G. K.; Glazunova, V. A.

    2010-09-15

    The coagulation character of structural evolution in zirconia nanopowders is shown within the Brownian dynamics model for dispersed media (based on electron microscopy and X-ray diffraction data).

  19. Structural power flow measurement

    SciTech Connect (OSTI)

    Falter, K.J.; Keltie, R.F.

    1988-12-01

    Previous investigations of structural power flow through beam-like structures resulted in some unexplained anomalies in the calculated data. In order to develop structural power flow measurement as a viable technique for machine tool design, the causes of these anomalies needed to be found. Once found, techniques for eliminating the errors could be developed. Error sources were found in the experimental apparatus itself as well as in the instrumentation. Although flexural waves are the carriers of power in the experimental apparatus, at some frequencies longitudinal waves were excited which were picked up by the accelerometers and altered power measurements. Errors were found in the phase and gain response of the sensors and amplifiers used for measurement. A transfer function correction technique was employed to compensate for these instrumentation errors.

  20. Underground waste barrier structure

    DOE Patents [OSTI]

    Saha, Anuj J. (Hamburg, NY); Grant, David C. (Gibsonia, PA)

    1988-01-01

    Disclosed is an underground waste barrier structure that consists of waste material, a first container formed of activated carbonaceous material enclosing the waste material, a second container formed of zeolite enclosing the first container, and clay covering the second container. The underground waste barrier structure is constructed by forming a recessed area within the earth, lining the recessed area with a layer of clay, lining the clay with a layer of zeolite, lining the zeolite with a layer of activated carbonaceous material, placing the waste material within the lined recessed area, forming a ceiling over the waste material of a layer of activated carbonaceous material, a layer of zeolite, and a layer of clay, the layers in the ceiling cojoining with the respective layers forming the walls of the structure, and finally, covering the ceiling with earth.

  1. Electronic Structure of Warm Dense Matter via Multicenter Green's Function

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

    Technique | The Ames Laboratory Electronic Structure of Warm Dense Matter via Multicenter Green's Function Technique Research Personnel Publications Modeling The proposed research addresses the Warm Dense Matter area identified in the Report of the ReNeW in HEDLP. The electronic structure, equation of state, radiative, and transport properties of warm electrons in an amorphous or disordered configuration of ions are not well described by either solid state or plasma models. Such warm-dense

  2. Electronic Structure Changes in Supercapacitor Electrodes Observed In

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

    Operando Electronic Structure Changes in Supercapacitor Electrodes Observed In Operando Electronic Structure Changes in Supercapacitor Electrodes Observed In Operando Print Monday, 09 March 2015 16:58 Profound bias- and time-dependent changes in the electronic structure of graphene-based supercapacitor electrodes are demonstrated under operating conditions via a combination of in operando x-ray spectroscopy and ab initio modeling by J.R.I. Lee and co-workers. The evolution in electronic

  3. Structural Interactions within Lithium Salt Solvates: Acyclic Carbonates

    Office of Scientific and Technical Information (OSTI)

    and Esters (Journal Article) | SciTech Connect Structural Interactions within Lithium Salt Solvates: Acyclic Carbonates and Esters Citation Details In-Document Search Title: Structural Interactions within Lithium Salt Solvates: Acyclic Carbonates and Esters Solvate crystal structures serve as useful models for the molecular-level interactions within the diverse solvates present in liquid electrolytes. Although acyclic carbonate solvents are widely used for Li-ion battery electrolytes, only

  4. CBEA High-Efficiency Parking Structure Lighting Specification | Department

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

    of Energy CBEA High-Efficiency Parking Structure Lighting Specification CBEA High-Efficiency Parking Structure Lighting Specification A Commercial Building Energy Alliance Project, Version 1.1. Released 2/15/2012. PDF icon creea_parking_structure_spec.pdf More Documents & Publications CBEA LED Site Lighting Specification - Version 1.3, Released 2/15/2012 LED T8 Replacement Lamps Model Specification for LED Roadway Luminaires, V2.0

  5. Nuclear Structure - Research - Cyclotron Institute

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

    Nuclear Structure depiction of giant resonance modes (ref. Xinfeng Chen, "Giant Resonance Study By 6Li Scattering" Nuclear structure studies at the Institute explore a wide range...

  6. Solving the RNA polymerase I structural puzzle

    SciTech Connect (OSTI)

    Moreno-Morcillo, María; Taylor, Nicholas M. I.; Gruene, Tim; Legrand, Pierre; Rashid, Umar J.; Ruiz, Federico M.; Steuerwald, Ulrich; Müller, Christoph W.; Fernández-Tornero, Carlos

    2014-10-01

    Details of the RNA polymerase I crystal structure determination provide a framework for solution of the structures of other multi-subunit complexes. Simple crystallographic experiments are described to extract relevant biological information such as the location of the enzyme active site. Knowing the structure of multi-subunit complexes is critical to understand basic cellular functions. However, when crystals of these complexes can be obtained they rarely diffract beyond 3 Ć resolution, which complicates X-ray structure determination and refinement. The crystal structure of RNA polymerase I, an essential cellular machine that synthesizes the precursor of ribosomal RNA in the nucleolus of eukaryotic cells, has recently been solved. Here, the crucial steps that were undertaken to build the atomic model of this multi-subunit enzyme are reported, emphasizing how simple crystallographic experiments can be used to extract relevant biological information. In particular, this report discusses the combination of poor molecular replacement and experimental phases, the application of multi-crystal averaging and the use of anomalous scatterers as sequence markers to guide tracing and to locate the active site. The methods outlined here will likely serve as a reference for future structural determination of large complexes at low resolution.

  7. Acicular photomultiplier photocathode structure

    DOE Patents [OSTI]

    Craig, Richard A.; Bliss, Mary

    2003-09-30

    A method and apparatus for increasing the quantum efficiency of a photomultiplier tube by providing a photocathode with an increased surface-to-volume ratio. The photocathode includes a transparent substrate, upon one major side of which is formed one or more large aspect-ratio structures, such as needles, cones, fibers, prisms, or pyramids. The large aspect-ratio structures are at least partially composed of a photoelectron emitting material, i.e., a material that emits a photoelectron upon absorption of an optical photon. The large aspect-ratio structures may be substantially composed of the photoelectron emitting material (i.e., formed as such upon the surface of a relatively flat substrate) or be only partially composed of a photoelectron emitting material (i.e., the photoelectron emitting material is coated over large aspect-ratio structures formed from the substrate material itself.) The large aspect-ratio nature of the photocathode surface allows for an effective increase in the thickness of the photocathode relative the absorption of optical photons, thereby increasing the absorption rate of incident photons, without substantially increasing the effective thickness of the photocathode relative the escape incidence of the photoelectrons.

  8. Housing And Mounting Structure

    DOE Patents [OSTI]

    Anderson, Gene R. (Albuquerque, NM); Armendariz, Marcelino G. (Albuquerque, NM); Baca, Johnny R.F. (Albuquerque, NM); Bryan, Robert P. (Albuquerque, NM); Carson, Richard F. (Albuquerque, NM); Duckett, III, Edwin B. (Albuquerque, NM); McCormick, Frederick B. (Albuquerque, NM); Miller, Gregory V. (Kansas City, MO); Peterson, David W. (Sandia Park, NM); Smith, Terrance T. (Albuquerque, NM)

    2005-03-08

    This invention relates to an optical transmitter, receiver or transceiver module, and more particularly, to an apparatus for connecting a first optical connector to a second optical connector. The apparatus comprises: (1) a housing having at least a first end and at least a second end, the first end of the housing capable of receiving the first optical connector, and the second end of the housing capable of receiving the second optical connector; (2) a longitudinal cavity extending from the first end of the housing to the second end of the housing; and (3) an electromagnetic shield comprising at least a portion of the housing. This invention also relates to an apparatus for housing a flexible printed circuit board, and this apparatus comprises: (1) a mounting structure having at least a first surface and a second surface; (2) alignment ridges along the first and second surfaces of the mounting structure, the alignment ridges functioning to align and secure a flexible printed circuit board that is wrapped around and attached to the first and second surfaces of the mounting structure; and (3) a series of heat sink ridges adapted to the mounting structure, the heat sink ridges functioning to dissipate heat that is generated from the flexible printed circuit board.

  9. Exploiting structure similarity in refinement: automated NCS and target-structure restraints in BUSTER

    SciTech Connect (OSTI)

    Smart, Oliver S. Womack, Thomas O.; Flensburg, Claus; Keller, Peter; Paciorek, WƂodek; Sharff, Andrew; Vonrhein, Clemens; Bricogne, GĂ©rard

    2012-04-01

    Local structural similarity restraints (LSSR) provide a novel method for exploiting NCS or structural similarity to an external target structure. Two examples are given where BUSTER re-refinement of PDB entries with LSSR produces marked improvements, enabling further structural features to be modelled. Maximum-likelihood X-ray macromolecular structure refinement in BUSTER has been extended with restraints facilitating the exploitation of structural similarity. The similarity can be between two or more chains within the structure being refined, thus favouring NCS, or to a distinct ‘target’ structure that remains fixed during refinement. The local structural similarity restraints (LSSR) approach considers all distances less than 5.5 Å between pairs of atoms in the chain to be restrained. For each, the difference from the distance between the corresponding atoms in the related chain is found. LSSR applies a restraint penalty on each difference. A functional form that reaches a plateau for large differences is used to avoid the restraints distorting parts of the structure that are not similar. Because LSSR are local, there is no need to separate out domains. Some restraint pruning is still necessary, but this has been automated. LSSR have been available to academic users of BUSTER since 2009 with the easy-to-use -autoncs and @@target target.pdb options. The use of LSSR is illustrated in the re-refinement of PDB entries http://scripts.iucr.org/cgi-bin/cr.cgi?rm, where -target enables the correct ligand-binding structure to be found, and http://scripts.iucr.org/cgi-bin/cr.cgi?rm, where -autoncs contributes to the location of an additional copy of the cyclic peptide ligand.

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

    Office of Scientific and Technical Information (OSTI)

    None USDOE United States 2013-07-01 English Journal Article Journal Name: Physical Review Letters; Journal Volume: 111; Journal Issue: 2 Medium: X OSTI ID: 1103786, Legacy ID:...

  11. A Preliminary Structural Model for the Blue Mountain Geothermal...

    Open Energy Info (EERE)

    the influence of strong basementfabrics on the orientation of Neogene faults. Authors James E. Faulds and Glenn Melosh Conference GRC Annual Meeting; Reno, Nevada; 20081005...

  12. Application of a New Structural Model and Exploration Technologies...

    Open Energy Info (EERE)

    igneous dikes providing a buttressing effect in a regional strain field such that permeability is greatly enhanced. The basic thermal anomaly at McCoy was defined by substantial...

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

    Office of Scientific and Technical Information (OSTI)

    Publisher: American Physical Society Sponsoring Org: USDOE Country of Publication: United States Language: English Word Cloud More Like This Free Publicly Accessible Full Text ...

  14. A Fundamental Investigation on the Structural Dynamics of Model...

    Office of Scientific and Technical Information (OSTI)

    J P Publication Date: 2013-04-24 OSTI Identifier: 1097752 Report Number(s): LLNL-TR-640514 DOE Contract Number: W-7405-ENG-48 Resource Type: Technical Report Research Org:...

  15. Combining High Accuracy Electronic Structure Methods to Study Surface

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

    Reactions | Argonne Leadership Computing Facility A model of the aMnO2 (001) surface (side view) with lithium intercalated in the structure and an oxygen molecule adsorbed on top. Purple = Mn, red = O, green = Li. A model of the aMnO2 (001) surface (side view) with lithium intercalated in the structure and an oxygen molecule adsorbed on top. Purple = Mn, red = O, green = Li. Maria Chan, Argonne National Laboratory Combining High Accuracy Electronic Structure Methods to Study Surface

  16. Methods for freeform fabrication of structures

    DOE Patents [OSTI]

    Kaufman, Stephen G. (Albuquerque, NM); Spletzer, Barry L. (Albuquerque, NM)

    2000-01-01

    Rapid prototyping methods and apparatuses that produce structures made of continuous-fiber polymer-matrix composites without the use of molds. Instead of using molds, the composite structure is fabricated patch by patch in layers or wraps, using a two- or three-axis stage connected to a rapidly-reconfigurable forming surface, and a robot arm to position the evolving composite structure, which are both programmable devices. Because programmable devices are included, i.e., a robot and a two- or three-axis stage connected to the reconfigurable forming surface, the control program needed to produce a desired shape can be easily modified to automatically generate the desired shape from an electronic model (e.g., using a CAD/CAM system) of the desired (predetermined) shape.

  17. Heterogeneity and dynamics in villin headpiece crystal structures

    SciTech Connect (OSTI)

    Meng, Jianmin; McKnight, Christopher James, E-mail: cjmck@bu.edu [Boston University School of Medicine (United States)

    2009-05-01

    New crystal structures of the well studied protein-folding model system villin headpiece in a new space group provide insights into the conformations available in the folded state. The villin headpiece domain (HP67) is the C-terminal F-actin-binding motif that confers F-actin-bundling activity to villin, a component of the actin bundles that support the brush-border microvilli. It has been investigated extensively by both experimental and theoretical measurements. Our laboratory, for example, has determined both its NMR and its crystal structures. This study presents the structures of HP67 and its pH-stabilized mutant (H41Y) in a different crystal form and space group. For both constructs, two molecules are found in each asymmetric unit in the new space group P6{sub 1}. While one of the two structures (Mol A) is structurally similar to our previously determined structure (Mol X), the other (Mol B) has significant deviations, especially in the N-terminal subdomain, where lattice contacts do not appear to contribute to the difference. In addition, the structurally most different crystal structure, Mol B, is actually closer to the averaged NMR structure. Harmonic motions, as suggested by the B-factor profiles, differ between these crystal structures; crystal structures from the same space group share a similar pattern. Thus, heterogeneity and dynamics are observed in different crystal structures of the same protein even for a protein as small as villin headpiece.

  18. Peppytides: Interactive Models of Polypeptide Chains

    ScienceCinema (OSTI)

    Zuckermann, Ron; Chakraborty, Promita; Derisi, Joe

    2014-10-28

    Peppytides are scaled, 3D-printed models of polypeptide chains that can be folded into accurate protein structures. Designed and created by Berkeley Lab Researcher, Promita Chakraborty, and Berkeley Lab Senior Scientist, Dr. Ron Zuckermann, Peppytides are accurate physical models of polypeptide chains that anyone can interact with and fold intro various protein structures - proving to be a great educational tool, resulting in a deeper understanding of these fascinating structures and how they function. Build your own Peppytide model and learn about how nature's machines fold into their intricate architectures!

  19. Peppytides: Interactive Models of Polypeptide Chains

    SciTech Connect (OSTI)

    Zuckermann, Ron; Chakraborty, Promita; Derisi, Joe

    2014-01-21

    Peppytides are scaled, 3D-printed models of polypeptide chains that can be folded into accurate protein structures. Designed and created by Berkeley Lab Researcher, Promita Chakraborty, and Berkeley Lab Senior Scientist, Dr. Ron Zuckermann, Peppytides are accurate physical models of polypeptide chains that anyone can interact with and fold intro various protein structures - proving to be a great educational tool, resulting in a deeper understanding of these fascinating structures and how they function. Build your own Peppytide model and learn about how nature's machines fold into their intricate architectures!

  20. Structured Adaptive Mesh Refinement Application Infrastructure

    Energy Science and Technology Software Center (OSTI)

    2010-07-15

    SAMRAI is an object-oriented support library for structured adaptice mesh refinement (SAMR) simulation of computational science problems, modeled by systems of partial differential equations (PDEs). SAMRAI is developed and maintained in the Center for Applied Scientific Computing (CASC) under ASCI ITS and PSE support. SAMRAI is used in a variety of application research efforts at LLNL and in academia. These applications are developed in collaboration with SAMRAI development team members.

  1. Multi-functional composite structures

    DOE Patents [OSTI]

    Mulligan, Anthony C.; Halloran, John; Popovich, Dragan; Rigali, Mark J.; Sutaria, Manish P.; Vaidyanathan, K. Ranji; Fulcher, Michael L.; Knittel, Kenneth L.

    2004-10-19

    Fibrous monolith processing techniques to fabricate multifunctional structures capable of performing more than one discrete function such as structures capable of bearing structural loads and mechanical stresses in service and also capable of performing at least one additional non-structural function.

  2. Multi-functional composite structures

    DOE Patents [OSTI]

    Mulligan, Anthony C.; Halloran, John; Popovich, Dragan; Rigali, Mark J.; Sutaria, Manish P.; Vaidyanathan, K. Ranji; Fulcher, Michael L.; Knittel, Kenneth L.

    2010-04-27

    Fibrous monolith processing techniques to fabricate multifunctional structures capable of performing more than one discrete function such as structures capable of bearing structural loads and mechanical stresses in service and also capable of performing at least one additional non-structural function.

  3. Ventilation Model

    SciTech Connect (OSTI)

    V. Chipman

    2002-10-05

    The purpose of the Ventilation Model is to simulate the heat transfer processes in and around waste emplacement drifts during periods of forced ventilation. The model evaluates the effects of emplacement drift ventilation on the thermal conditions in the emplacement drifts and surrounding rock mass, and calculates the heat removal by ventilation as a measure of the viability of ventilation to delay the onset of peak repository temperature and reduce its magnitude. The heat removal by ventilation is temporally and spatially dependent, and is expressed as the fraction of heat carried away by the ventilation air compared to the fraction of heat produced by radionuclide decay. One minus the heat removal is called the wall heat fraction, or the remaining amount of heat that is transferred via conduction to the surrounding rock mass. Downstream models, such as the ''Multiscale Thermohydrologic Model'' (BSC 2001), use the wall heat fractions as outputted from the Ventilation Model to initialize their post-closure analyses. The Ventilation Model report was initially developed to analyze the effects of preclosure continuous ventilation in the Engineered Barrier System (EBS) emplacement drifts, and to provide heat removal data to support EBS design. Revision 00 of the Ventilation Model included documentation of the modeling results from the ANSYS-based heat transfer model. The purposes of Revision 01 of the Ventilation Model are: (1) To validate the conceptual model for preclosure ventilation of emplacement drifts and verify its numerical application in accordance with new procedural requirements as outlined in AP-SIII-10Q, Models (Section 7.0). (2) To satisfy technical issues posed in KTI agreement RDTME 3.14 (Reamer and Williams 2001a). Specifically to demonstrate, with respect to the ANSYS ventilation model, the adequacy of the discretization (Section 6.2.3.1), and the downstream applicability of the model results (i.e. wall heat fractions) to initialize post-closure thermal models (Section 6.6). (3) To satisfy the remainder of KTI agreement TEF 2.07 (Reamer and Williams 2001b). Specifically to provide the results of post-test ANSYS modeling of the Atlas Facility forced convection tests (Section 7.1.2). This portion of the model report also serves as a validation exercise per AP-SIII.10Q, Models, for the ANSYS ventilation model. (4) To further satisfy KTI agreements RDTME 3.01 and 3.14 (Reamer and Williams 2001a) by providing the source documentation referred to in the KTI Letter Report, ''Effect of Forced Ventilation on Thermal-Hydrologic Conditions in the Engineered Barrier System and Near Field Environment'' (Williams 2002). Specifically to provide the results of the MULTIFLUX model which simulates the coupled processes of heat and mass transfer in and around waste emplacement drifts during periods of forced ventilation. This portion of the model report is presented as an Alternative Conceptual Model with a numerical application, and also provides corroborative results used for model validation purposes (Section 6.3 and 6.4).

  4. Air cathode structure manufacture

    DOE Patents [OSTI]

    Momyer, William R. (Palo Alto, CA); Littauer, Ernest L. (Los Altos Hills, CA)

    1985-01-01

    An improved air cathode structure for use in primary batteries and the like. The cathode structure includes a matrix active layer, a current collector grid on one face of the matrix active layer, and a porous, nonelectrically conductive separator on the opposite face of the matrix active layer, the collector grid and separator being permanently bonded to the matrix active layer. The separator has a preselected porosity providing low IR losses and high resistance to air flow through the matrix active layer to maintain high bubble pressure during operation of the battery. In the illustrated embodiment, the separator was formed of porous polypropylene. A thin hydrophobic film is provided, in the preferred embodiment, on the current collecting metal grid.

  5. Portable solar heater structure

    SciTech Connect (OSTI)

    Holley, D.; Holley, D.E.

    1981-09-08

    Portable solar heater structure is described. A substantially rectangular frame has a back with openings therethrough for permitting air to be drawn into the solar heater. A layer of insulating materials is in contact with the back. A plurality of cupshaped solar collectors open toward the front of the solar heater structure are positioned adjacent the insulating material. A cover is over the front of the solar heater having openings therein adjacent the top thereof through which air heated by the solar heater is passed. A passage is between the openings in the back and cover of the solar heater through which relatively cool air is drawn through the openings in the back over the collectors to be heated for subsequent withdrawal through the openings in the cover.

  6. Core assembly storage structure

    DOE Patents [OSTI]

    Jones, Jr., Charles E. (Northridge, CA); Brunings, Jay E. (Chatsworth, CA)

    1988-01-01

    A structure for the storage of core assemblies from a liquid metal-cooled nuclear reactor. The structure comprises an enclosed housing having a substantially flat horizontal top plate, a bottom plate and substantially vertical wall members extending therebetween. A plurality of thimble members extend downwardly through the top plate. Each thimble member is closed at its bottom end and has an open end adjacent said top plate. Each thimble member has a length and diameter greater than that of the core assembly to be stored therein. The housing is provided with an inlet duct for the admission of cooling air and an exhaust duct for the discharge of air therefrom, such that when hot core assemblies are placed in the thimbles, the heat generated will by convection cause air to flow from the inlet duct around the thimbles and out the exhaust duct maintaining the core assemblies at a safe temperature without the necessity of auxiliary powered cooling equipment.

  7. Structural Health Monitoring Tools

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

    Example Usages LANL/UCSD Engineering Institute LA-CC-14-046 LA-UR-14-21093 c Copyright 2014, Los Alamos National Security, LLC All rights reserved. May 30, 2014 Example Usages Contents Data Set Descriptions Integrating Examples Modal Analysis Condition-Based Monitoring Active Sensing Outlier Detection Data Set Descriptions Experimental Procedure Description of the 3-Story Structure Experimental Procedure Description of the Condition-Based Monitoring Example Data Integrating Examples Example

  8. Structural Molecular Biology, SSRL

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

    Our Mission Our Mission The SSRL Structural Molecular Biology program operates as a integrated resource and has three primary areas (or cores) of technological research and development and scientific focus: Macromolecular Crystallography (MC) Small Angle X-ray Scattering/Diffraction (SAXS) X-ray Absorption Spectroscopy (XAS) Central to the core technological developments in all three of these areas is the development and utilization of improved detectors and instrumentation, especially to be

  9. Structural Health Monitoring

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

    Structural Health Monitoring - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Fuel Cycle Defense Waste Management Programs

  10. Controlling Graphene's Electronic Structure

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

    Controlling Graphene's Electronic Structure Print Graphene, because of its unusual electron properties, reduced dimensionality, and scale, has enormous potential for use in ultrafast electronic transistors. It exhibits high conductivity and an anomalous quantum Hall effect (a phenomenon exhibited by certain semiconductor devices at low temperatures and high magnetic fields). Among its novel properties, graphene's electrical charge carriers (electrons and holes) move through a solid with

  11. Controlling Graphene's Electronic Structure

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

    Controlling Graphene's Electronic Structure Print Graphene, because of its unusual electron properties, reduced dimensionality, and scale, has enormous potential for use in ultrafast electronic transistors. It exhibits high conductivity and an anomalous quantum Hall effect (a phenomenon exhibited by certain semiconductor devices at low temperatures and high magnetic fields). Among its novel properties, graphene's electrical charge carriers (electrons and holes) move through a solid with

  12. Controlling Graphene's Electronic Structure

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

    Controlling Graphene's Electronic Structure Print Graphene, because of its unusual electron properties, reduced dimensionality, and scale, has enormous potential for use in ultrafast electronic transistors. It exhibits high conductivity and an anomalous quantum Hall effect (a phenomenon exhibited by certain semiconductor devices at low temperatures and high magnetic fields). Among its novel properties, graphene's electrical charge carriers (electrons and holes) move through a solid with

  13. Controlling Graphene's Electronic Structure

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

    Controlling Graphene's Electronic Structure Print Graphene, because of its unusual electron properties, reduced dimensionality, and scale, has enormous potential for use in ultrafast electronic transistors. It exhibits high conductivity and an anomalous quantum Hall effect (a phenomenon exhibited by certain semiconductor devices at low temperatures and high magnetic fields). Among its novel properties, graphene's electrical charge carriers (electrons and holes) move through a solid with

  14. Controlling Graphene's Electronic Structure

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

    Controlling Graphene's Electronic Structure Print Graphene, because of its unusual electron properties, reduced dimensionality, and scale, has enormous potential for use in ultrafast electronic transistors. It exhibits high conductivity and an anomalous quantum Hall effect (a phenomenon exhibited by certain semiconductor devices at low temperatures and high magnetic fields). Among its novel properties, graphene's electrical charge carriers (electrons and holes) move through a solid with

  15. Recent advances in modeling fission cross sections over intermediate

    Office of Scientific and Technical Information (OSTI)

    structures (Conference) | SciTech Connect modeling fission cross sections over intermediate structures Citation Details In-Document Search Title: Recent advances in modeling fission cross sections over intermediate structures More accurate fission cross section calculations in presence of underlying intermediate structure are strongly desired. This paper recalls the common approximations used below the fission threshold and quantifies their impact. In particular, an exact expanded R-matrix

  16. A Golden Ruler Used to Measure DNA Structure in Solution

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

    8 A Golden Ruler Used to Measure DNA Structure in Solution The first crystal structures of DNA double helices appeared in 1979 and directly confirmed the atomic model of Watson-Crick from 25 years earlier. Since then, DNA has been modeled as a relatively rigid polymer. An isotropic elastic rod model of the polymer has proven to be exceptionally good at integrating classical biochemical measurements on DNA with recent single-molecule results for DNA on length scales of 100 nm or longer.

  17. Structural Behaviour of Uranium Sulfide under High Pressure

    SciTech Connect (OSTI)

    Shareef, F.; Singh, S.; Gour, A.; Bhardwaj, P.; Sarwan, M.; Dubey, R. [High Pressure Research Lab, Department of Physics, Barkatullah University, Bhopal-462026 (India); Singh, R. K. [ITM University, Gurgaon, Haryana-122017 (India)

    2011-07-15

    The study of pressure induced structural phase transition of uranium sulphide, which crystallizes in rock salt (B1) structure, has been performed using the well described three body interaction model (TBIPM). Our present TBIP model consists of long range coulombic interaction, three body interactions, Hafemeister and Flygare type short-range overlap repulsion extended upto the second neighbor ions and the van der Waals interaction. The present results are in good agreement with the available experimental data on the phase transition pressure (Pt = 80.2 GPa). So it can be considered as an adequate and suitable model to perform high pressure studies.

  18. Beyond the Standard Model Theory

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

    Beyond the Standard Model Theory Beyond the Standard Model Understanding discoveries at the Energy, Intensity, and Cosmic Frontiers Get Expertise Rajan Gupta (505) 667-7664 Email Bruce Carlsten (505) 667-5657 Email LHC physics at Los Alamos The Large Hadron Collider (LHC) is studying the structure of matter at sub-nucleon distance scales by colliding protons together at high center of mass energy. The LHC has a broad scientific program, performing studies of QCD, heavy quarks, the W and Z

  19. OSPREY Model

    SciTech Connect (OSTI)

    Veronica J. Rutledge

    2013-01-01

    The absence of industrial scale nuclear fuel reprocessing in the U.S. has precluded the necessary driver for developing the advanced simulation capability now prevalent in so many other countries. Thus, it is essential to model complex series of unit operations to simulate, understand, and predict inherent transient behavior and feedback loops. A capability of accurately simulating the dynamic behavior of advanced fuel cycle separation processes will provide substantial cost savings and many technical benefits. The specific fuel cycle separation process discussed in this report is the off-gas treatment system. The off-gas separation consists of a series of scrubbers and adsorption beds to capture constituents of interest. Dynamic models are being developed to simulate each unit operation involved so each unit operation can be used as a stand-alone model and in series with multiple others. Currently, an adsorption model has been developed within Multi-physics Object Oriented Simulation Environment (MOOSE) developed at the Idaho National Laboratory (INL). Off-gas Separation and REcoverY (OSPREY) models the adsorption of off-gas constituents for dispersed plug flow in a packed bed under non-isothermal and non-isobaric conditions. Inputs to the model include gas, sorbent, and column properties, equilibrium and kinetic data, and inlet conditions. The simulation outputs component concentrations along the column length as a function of time from which breakthrough data is obtained. The breakthrough data can be used to determine bed capacity, which in turn can be used to size columns. It also outputs temperature along the column length as a function of time and pressure drop along the column length. Experimental data and parameters were input into the adsorption model to develop models specific for krypton adsorption. The same can be done for iodine, xenon, and tritium. The model will be validated with experimental breakthrough curves. Customers will be given access to OSPREY to used and evaluate the model.

  20. Assessment of Molecular Modeling & Simulation

    SciTech Connect (OSTI)

    2002-01-03

    This report reviews the development and applications of molecular and materials modeling in Europe and Japan in comparison to those in the United States. Topics covered include computational quantum chemistry, molecular simulations by molecular dynamics and Monte Carlo methods, mesoscale modeling of material domains, molecular-structure/macroscale property correlations like QSARs and QSPRs, and related information technologies like informatics and special-purpose molecular-modeling computers. The panel's findings include the following: The United States leads this field in many scientific areas. However, Canada has particular strengths in DFT methods and homogeneous catalysis; Europe in heterogeneous catalysis, mesoscale, and materials modeling; and Japan in materials modeling and special-purpose computing. Major government-industry initiatives are underway in Europe and Japan, notably in multi-scale materials modeling and in development of chemistry-capable ab-initio molecular dynamics codes.

  1. Numerical Modeling At Coso Geothermal Area (1997) | Open Energy...

    Open Energy Info (EERE)

    velocity structure have been estimated. It is suggested that the identification and modeling of guided waves is an effective tool to locate fracture-induced, low-velocity...

  2. Conceptual Model At Blue Mountain Geothermal Area (Faulds & Melosh...

    Open Energy Info (EERE)

    the Blue Mountain geothermal system integrating data from previous studies. References James E. Faulds, Glenn Melosh (2008) A Preliminary Structural Model for the Blue Mountain...

  3. Structured Multifrontal Sparse Solver

    Energy Science and Technology Software Center (OSTI)

    2014-05-01

    StruMF is an algebraic structured preconditioner for the interative solution of large sparse linear systems. The preconditioner corresponds to a multifrontal variant of sparse LU factorization in which some dense blocks of the factors are approximated with low-rank matrices. It is algebraic in that it only requires the linear system itself, and the approximation threshold that determines the accuracy of individual low-rank approximations. Favourable rank properties are obtained using a block partitioning which is amore » refinement of the partitioning induced by nested dissection ordering.« less

  4. Work breakdown structure guide

    SciTech Connect (OSTI)

    Not Available

    1987-02-06

    Utilization of the work breakdown structure (WBS) technique is an effective aid in managing Department of Energy (DOE) programs and projects. The technique provides a framework for project management by focusing on the products that are being developed or constructed to solve technical problems. It assists both DOE and contractors in fulfilling their management responsibilities. This document provides guidance for use of the WBS technique for product oriented work identification and definition. It is one in a series of policy and guidance documents supporting DOE's project manaagement system.

  5. Characterizing Structural Controls of EGS Candidate and Conventional Geothermal Reservoirs in the Great Basin: Developing Successful Exploration Strategies in Extended Terranes

    Broader source: Energy.gov [DOE]

    DOE Geothermal Peer Review 2010 - Presentation. Project objectives: Develop catalogue of favorable structural environments and models; improve site-specific targeting of resources through detailed studies of representative sites; and compare structural controls and models in different tectonic settings.

  6. Structured wafer for device processing

    DOE Patents [OSTI]

    Okandan, Murat; Nielson, Gregory N

    2014-05-20

    A structured wafer that includes through passages is used for device processing. Each of the through passages extends from or along one surface of the structured wafer and forms a pattern on a top surface area of the structured wafer. The top surface of the structured wafer is bonded to a device layer via a release layer. Devices are processed on the device layer, and are released from the structured wafer using etchant. The through passages within the structured wafer allow the etchant to access the release layer to thereby remove the release layer.

  7. Structured wafer for device processing

    DOE Patents [OSTI]

    Okandan, Murat; Nielson, Gregory N

    2014-11-25

    A structured wafer that includes through passages is used for device processing. Each of the through passages extends from or along one surface of the structured wafer and forms a pattern on a top surface area of the structured wafer. The top surface of the structured wafer is bonded to a device layer via a release layer. Devices are processed on the device layer, and are released from the structured wafer using etchant. The through passages within the structured wafer allow the etchant to access the release layer to thereby remove the release layer.

  8. Inventory of state energy models

    SciTech Connect (OSTI)

    Melcher, A.G.; Gist, R.L.; Underwood, R.G.; Weber, J.C.

    1980-03-31

    These models address a variety of purposes, such as supply or demand of energy or of certain types of energy, emergency management of energy, conservation in end uses of energy, and economic factors. Fifty-one models are briefly described as to: purpose; energy system; applications;status; validation; outputs by sector, energy type, economic and physical units, geographic area, and time frame; structure and modeling techniques; submodels; working assumptions; inputs; data sources; related models; costs; references; and contacts. Discussions in the report include: project purposes and methods of research, state energy modeling in general, model types and terminology, and Federal legislation to which state modeling is relevant. Also, a state-by-state listing of modeling efforts is provided and other model inventories are identified. The report includes a brief encylopedia of terms used in energy models. It is assumed that many readers of the report will not be experienced in the technical aspects of modeling. The project was accomplished by telephone conversations and document review by a team from the Colorado School of Mines Research Institute and the faculty of the Colorado School of Mines. A Technical Committee (listed in the report) provided advice during the course of the project.

  9. Protein Structure Recognition: From Eigenvector Analysis to Structural

    Office of Scientific and Technical Information (OSTI)

    Threading Method (Thesis/Dissertation) | SciTech Connect SciTech Connect Search Results Thesis/Dissertation: Protein Structure Recognition: From Eigenvector Analysis to Structural Threading Method Citation Details In-Document Search Title: Protein Structure Recognition: From Eigenvector Analysis to Structural Threading Method In this work, they try to understand the protein folding problem using pair-wise hydrophobic interaction as the dominant interaction for the protein folding process.

  10. Protein Structure Recognition: From Eigenvector Analysis to Structural

    Office of Scientific and Technical Information (OSTI)

    Threading Method (Thesis/Dissertation) | SciTech Connect Thesis/Dissertation: Protein Structure Recognition: From Eigenvector Analysis to Structural Threading Method Citation Details In-Document Search Title: Protein Structure Recognition: From Eigenvector Analysis to Structural Threading Method In this work, they try to understand the protein folding problem using pair-wise hydrophobic interaction as the dominant interaction for the protein folding process. They found a strong correlation

  11. Electronically- and crystal-structure-driven magnetic structures and

    Office of Scientific and Technical Information (OSTI)

    physical properties of RScSb (R = rare earth) compounds. A neutron diffraction, magnetization and heat capacity study (Journal Article) | SciTech Connect Electronically- and crystal-structure-driven magnetic structures and physical properties of RScSb (R = rare earth) compounds. A neutron diffraction, magnetization and heat capacity study Citation Details In-Document Search Title: Electronically- and crystal-structure-driven magnetic structures and physical properties of RScSb (R = rare

  12. Electronically- and crystal-structure-driven magnetic structures and

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

    physical properties of RScSb (R = rare earth) compounds. A neutron diffraction, magnetization and heat capacity study (Journal Article) | SciTech Connect Electronically- and crystal-structure-driven magnetic structures and physical properties of RScSb (R = rare earth) compounds. A neutron diffraction, magnetization and heat capacity study Citation Details In-Document Search Title: Electronically- and crystal-structure-driven magnetic structures and physical properties of RScSb (R = rare

  13. Production of Energy Efficient Preform Structures (PEEPS)

    SciTech Connect (OSTI)

    Dr. John A. Baumann

    2012-06-08

    Due to its low density, good structural characteristics, excellent fabrication properties, and attractive appearance, aluminum metal and its alloys continue to be widely utilized. The transportation industry continues to be the largest consumer of aluminum products, with aerospace as the principal driver for this use. Boeing has long been the largest single company consumer of heat-treated aluminum in the U.S. The extensive use of aluminum to build aircraft and launch vehicles has been sustained, despite the growing reliance on more structurally efficient carbon fiber reinforced composite materials. The trend in the aerospace industry over the past several decades has been to rely extensively on large, complex, thin-walled, monolithic machined structural components, which are fabricated from heavy billets and thick plate using high speed machining. The use of these high buy-to-fly ratio starting product forms, while currently cost effective, is energy inefficient, with a high environmental impact. The widespread implementation of Solid State Joining (SSJ) technologies, to produce lower buy-to-fly ratio starting forms, tailored to each specific application, offers the potential for a more sustainable manufacturing strategy, which would consume less energy, require less material, and reduce material and manufacturing costs. One objective of this project was to project the energy benefits of using SSJ techniques to produce high-performance aluminum structures if implemented in the production of the world fleet of commercial aircraft. A further objective was to produce an energy consumption prediction model, capable of calculating the total energy consumption, solid waste burden, acidification potential, and CO2 burden in producing a starting product form - whether by conventional or SSJ processes - and machining that to a final part configuration. The model needed to be capable of computing and comparing, on an individual part/geometry basis, multiple possible manufacturing pathways, to identify the best balance of energy consumption and environmental impact. This model has been created and populated with energy consumption data for individual SSJ processes and process platforms. Technology feasibility cases studies were executed, to validate the model, and confirm the ability to create lower buy-to-fly ratio performs and machine these to final configuration aircraft components. This model can now be used as a tool to select manufacturing pathways that offer significant energy savings and, when coupled with a cost model, drive implementation of the SSJ processes.

  14. Supercomputing and nonlinear seismic structural response of freeway structures

    SciTech Connect (OSTI)

    Goudreau, G.L.; Kay, G.; McCallen, D.; Schauer, D.; Logan, R.

    1990-11-01

    The Loma Prieta earthquake stimulated a major reassessment of Bay Area structures to consider much larger earthquakes than originally designed for. The supercomputers of the Lawrence Livermore National Laboratory were used to demonstrate the feasibility of nonlinear structural time history analysis to assess likelihood of failure of critical structures.

  15. Models Datasets

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

    iteration by iteration. RevSim is an Excel 2010 based model. Much of the logic is VBA code (Visual Basic for Applications); the user does not need to know VBA to run the...

  16. Crashworthiness simulation of composite automotive structures

    SciTech Connect (OSTI)

    Botkin, M E; Johnson, N L; Simunovic, S; Zywicz, E

    1998-06-01

    In 1990 the Automotive Composites Consortium (ACC) began the investigation of crash worthiness simulation methods for composite materials. A contract was given to Livermore Software Technology Corporation (LSTC) to implement a new damage model in LS-DYNA3DTM specifically for composite structures. This model is in LS-DYNA3DTM and is in use by the ACC partners. In 1994 USCAR, a partnership of American auto companies, entered into a partnership called SCAAP (Super Computing Automotive Applications Partnership) for the express purpose of working with the National Labs on computational oriented research. A CRADA (Cooperative Research and Development Agreement) was signed with Lawrence Livermore National Laboratory, Oak Ridge National Laboratory, Sandia National Laboratory, Argonne National Laboratory, and Los Alamos National Laboratory to work in three distinctly different technical areas, one of which was composites material modeling for crash worthiness. Each Laboratory was assigned a specific modeling task. The ACC was responsible for the technical direction of the composites project and provided all test data for code verification. All new models were to be implemented in DYNA3D and periodically distributed to all partners for testing. Several new models have been developed and implemented. Excellent agreement has been shown between tube crush simulation and experiments.

  17. Electrical network method for the thermal or structural characterization of a conducting material sample or structure

    DOE Patents [OSTI]

    Ortiz, M.G.

    1993-06-08

    A method for modeling a conducting material sample or structure system, as an electrical network of resistances in which each resistance of the network is representative of a specific physical region of the system. The method encompasses measuring a resistance between two external leads and using this measurement in a series of equations describing the network to solve for the network resistances for a specified region and temperature. A calibration system is then developed using the calculated resistances at specified temperatures. This allows for the translation of the calculated resistances to a region temperature. The method can also be used to detect and quantify structural defects in the system.

  18. Electrical network method for the thermal or structural characterization of a conducting material sample or structure

    DOE Patents [OSTI]

    Ortiz, Marco G. (Idaho Falls, ID)

    1993-01-01

    A method for modeling a conducting material sample or structure system, as an electrical network of resistances in which each resistance of the network is representative of a specific physical region of the system. The method encompasses measuring a resistance between two external leads and using this measurement in a series of equations describing the network to solve for the network resistances for a specified region and temperature. A calibration system is then developed using the calculated resistances at specified temperatures. This allows for the translation of the calculated resistances to a region temperature. The method can also be used to detect and quantify structural defects in the system.

  19. Autonomie Model

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

    Autonomie Model (Argonne National Laboratory) Objectives Perform simulations to assess the energy consumption and performance of advanced component and powertrain technologies in a vehicle system context. Key Attributes & Strengths Developed over the past 15 years, Autonomie has been validated using component and vehicle test data, providing confidence in the results. Thus, the tool is widely accepted by the industry and has been licensed to more than 150 organizations worldwide. The model

  20. Supersymmetric {sigma}-models in 2-dimensions

    SciTech Connect (OSTI)

    Zumino, B. |

    1997-02-01

    The author gives a brief introduction to supersymmetric {sigma}-models in two space-time dimensions. The topics he covers are: the bosonic {sigma}-model; supersymmetry in two dimensions; complex manifolds; the Kaehler and hyper-Kaehler case; and chiral supersymmetries. The lesson to be learned from the lecture is that the number of supersymmetries is intimately related to the geometric structure of the target space manifold: more geometric structure corresponds to more supersymmetries.

  1. MHK Reference Model: Relevance to Computer Simulation

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

    Diana Bull Sandia National Laboratories July 9 th , 2012 SAND Number: 2012-5508P MHK Reference Model: Relevance to Computer Simulation Reference Model Partners Oregon State University /NNMREC University of Washington St. Anthony Falls Laboratory-UMinn Florida Atlantic University / SNMREC Cardinal Engineering WEC Design Operational Waves Profile Design of WEC--Performance Structural Design of WEC PTO Design Survival Waves Structural Design of WEC--Survivability Brake Design Anchor and Mooring

  2. Models from Big Molecules Captured in a Flash

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

    Models from Big Molecules Captured in a Flash Models from Big Molecules Captured in a Flash Print Sunday, 26 May 2013 00:00 The structures of most of the two million proteins in...

  3. Financing Structures | Department of Energy

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

    Structures Financing Structures Various structures can be used to finance a clean energy project or develop a clean energy financing program that will support many projects. Find more information on the financing structures listed here. Bonding Tools (e.g., Qualified Energy Conservation Bonds) Energy Efficient Mortgages Energy Savings Performance Contracting Financial Institution Lending Programs Leasing Arrangements Loan Loss Reserve Funds and Other Credit Enhancements On-Bill Financing and

  4. Structural Simulation Toolkit. Lunch & Learn

    SciTech Connect (OSTI)

    Moore, Branden J.; Voskuilen, Gwendolyn Renae; Rodrigues, Arun F.; Hammond, Simon David; Hemmert, Karl Scott

    2015-09-01

    This is a presentation outlining a lunch and learn lecture for the Structural Simulation Toolkit, supported by Sandia National Laboratories.

  5. Performance and Architecture Lab Modeling Tool

    SciTech Connect (OSTI)

    2014-06-19

    Analytical application performance models are critical for diagnosing performance-limiting resources, optimizing systems, and designing machines. Creating models, however, is difficult. Furthermore, models are frequently expressed in forms that are hard to distribute and validate. The Performance and Architecture Lab Modeling tool, or Palm, is a modeling tool designed to make application modeling easier. Palm provides a source code modeling annotation language. Not only does the modeling language divide the modeling task into sub problems, it formally links an application's source code with its model. This link is important because a model's purpose is to capture application behavior. Furthermore, this link makes it possible to define rules for generating models according to source code organization. Palm generates hierarchical models according to well-defined rules. Given an application, a set of annotations, and a representative execution environment, Palm will generate the same model. A generated model is a an executable program whose constituent parts directly correspond to the modeled application. Palm generates models by combining top-down (human-provided) semantic insight with bottom-up static and dynamic analysis. A model's hierarchy is defined by static and dynamic source code structure. Because Palm coordinates models and source code, Palm's models are 'first-class' and reproducible. Palm automates common modeling tasks. For instance, Palm incorporates measurements to focus attention, represent constant behavior, and validate models. Palm's workflow is as follows. The workflow's input is source code annotated with Palm modeling annotations. The most important annotation models an instance of a block of code. Given annotated source code, the Palm Compiler produces executables and the Palm Monitor collects a representative performance profile. The Palm Generator synthesizes a model based on the static and dynamic mapping of annotations to program behavior. The model -- an executable program -- is a hierarchical composition of annotation functions, synthesized functions, statistics for runtime values, and performance measurements.

  6. Performance and Architecture Lab Modeling Tool

    Energy Science and Technology Software Center (OSTI)

    2014-06-19

    Analytical application performance models are critical for diagnosing performance-limiting resources, optimizing systems, and designing machines. Creating models, however, is difficult. Furthermore, models are frequently expressed in forms that are hard to distribute and validate. The Performance and Architecture Lab Modeling tool, or Palm, is a modeling tool designed to make application modeling easier. Palm provides a source code modeling annotation language. Not only does the modeling language divide the modeling task into sub problems, itmore » formally links an application's source code with its model. This link is important because a model's purpose is to capture application behavior. Furthermore, this link makes it possible to define rules for generating models according to source code organization. Palm generates hierarchical models according to well-defined rules. Given an application, a set of annotations, and a representative execution environment, Palm will generate the same model. A generated model is a an executable program whose constituent parts directly correspond to the modeled application. Palm generates models by combining top-down (human-provided) semantic insight with bottom-up static and dynamic analysis. A model's hierarchy is defined by static and dynamic source code structure. Because Palm coordinates models and source code, Palm's models are 'first-class' and reproducible. Palm automates common modeling tasks. For instance, Palm incorporates measurements to focus attention, represent constant behavior, and validate models. Palm's workflow is as follows. The workflow's input is source code annotated with Palm modeling annotations. The most important annotation models an instance of a block of code. Given annotated source code, the Palm Compiler produces executables and the Palm Monitor collects a representative performance profile. The Palm Generator synthesizes a model based on the static and dynamic mapping of annotations to program behavior. The model -- an executable program -- is a hierarchical composition of annotation functions, synthesized functions, statistics for runtime values, and performance measurements.« less

  7. Structure and Dynamics of Colliding Plasma Jets

    SciTech Connect (OSTI)

    Li, C.; Ryutov, D.; Hu, S.; Rosenberg, M.; Zylstra, A.; Seguin, F.; Frenje, J.; Casey, D.; Gatu Johnson, M.; Manuel, M.; Rinderknecht, H.; Petrasso, R.; Amendt, P.; Park, H.; Remington, B.; Wilks, S.; Betti, R.; Froula, D.; Knauer, J.; Meyerhofer, D.; Drake, R.; Kuranz, C.; Young, R.; Koenig, M.

    2013-12-01

    Monoenergetic-proton radiographs of laser-generated, high-Mach-number plasma jets colliding at various angles shed light on the structures and dynamics of these collisions. The observations compare favorably with results from 2D hydrodynamic simulations of multistream plasma jets, and also with results from an analytic treatment of electron flow and magnetic field advection. In collisions of two noncollinear jets, the observed flow structure is similar to the analytic model’s prediction of a characteristic feature with a narrow structure pointing in one direction and a much thicker one pointing in the opposite direction. Spontaneous magnetic fields, largely azimuthal around the colliding jets and generated by the well-known ?Te Ś?ne Biermann battery effect near the periphery of the laser spots, are demonstrated to be “frozen in” the plasma (due to high magnetic Reynolds number RM ~5Ś10?) and advected along the jet streamlines of the electron flow. These studies provide novel insight into the interactions and dynamics of colliding plasma jets.

  8. Solar Decathlon Technology Spotlight: Structural Insulated Panels

    Broader source: Energy.gov [DOE]

    Structural insulated panels (SIPs) are prefabricated structural elements used to build walls, ceilings, floors, and roofs.

  9. Structural Health Monitoring Tools

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

    Function Library LANL/UCSD Engineering Institute LA-CC-14-046 LA-UR-14-21142 © Copyright 2014, Los Alamos National Security, LLC All rights reserved. May 30, 2014 LA-CC-14-046 LA-UR-14-21142 Contents 1 File Index 1 1.1 File List . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 2 File Documentation 7 2.1 addResp2Geom_shm.m File Reference . . . . . . . . . . . . . . . . . 7 2.2 analyticSignal_shm.m File Reference . . . . . . . . . . . . . . . . . 9 2.3 arModel_shm.m File

  10. Structural Genomics of Protein Phosphatases

    SciTech Connect (OSTI)

    Almo,S.; Bonanno, J.; Sauder, J.; Emtage, S.; Dilorenzo, T.; Malashkevich, V.; Wasserman, S.; Swaminathan, S.; Eswaramoorthy, S.; et al

    2007-01-01

    The New York SGX Research Center for Structural Genomics (NYSGXRC) of the NIGMS Protein Structure Initiative (PSI) has applied its high-throughput X-ray crystallographic structure determination platform to systematic studies of all human protein phosphatases and protein phosphatases from biomedically-relevant pathogens. To date, the NYSGXRC has determined structures of 21 distinct protein phosphatases: 14 from human, 2 from mouse, 2 from the pathogen Toxoplasma gondii, 1 from Trypanosoma brucei, the parasite responsible for African sleeping sickness, and 2 from the principal mosquito vector of malaria in Africa, Anopheles gambiae. These structures provide insights into both normal and pathophysiologic processes, including transcriptional regulation, regulation of major signaling pathways, neural development, and type 1 diabetes. In conjunction with the contributions of other international structural genomics consortia, these efforts promise to provide an unprecedented database and materials repository for structure-guided experimental and computational discovery of inhibitors for all classes of protein phosphatases.

  11. Metalloproteomics: High-Throughput Structural and Functional Annotation of Proteins in Structural Genomics

    SciTech Connect (OSTI)

    Shi,W.; Zhan, C.; Lgnatov, A.; Manjasetty, B.; Marinkovic, N.; Sullivan, M.; Huang, R.; Chance, M.; Li, H.; et al.

    2005-01-01

    A high-throughput method for measuring transition metal content based on quantitation of X-ray fluorescence signals was used to analyze 654 proteins selected as targets by the New York Structural GenomiX Research Consortium. Over 10% showed the presence of transition metal atoms in stoichiometric amounts; these totals as well as the abundance distribution are similar to those of the Protein Data Bank. Bioinformatics analysis of the identified metalloproteins in most cases supported the metalloprotein annotation; identification of the conserved metal binding motif was also shown to be useful in verifying structural models of the proteins. Metalloproteomics provides a rapid structural and functional annotation for these sequences and is shown to be {approx}95% accurate in predicting the presence or absence of stoichiometric metal content. The project's goal is to assay at least 1 member from each Pfam family; approximately 500 Pfam families have been characterized with respect to transition metal content so far.

  12. Petroleum Market Model of the National Energy Modeling System

    SciTech Connect (OSTI)

    1997-01-01

    The purpose of this report is to define the objectives of the Petroleum Market Model (PMM), describe its basic approach, and provide detail on how it works. This report is intended as a reference document for model analysts, users, and the public. The PMM models petroleum refining activities, the marketing of petroleum products to consumption regions. The production of natural gas liquids in gas processing plants, and domestic methanol production. The PMM projects petroleum product prices and sources of supply for meeting petroleum product demand. The sources of supply include crude oil, both domestic and imported; other inputs including alcohols and ethers; natural gas plant liquids production; petroleum product imports; and refinery processing gain. In addition, the PMM estimates domestic refinery capacity expansion and fuel consumption. Product prices are estimated at the Census division level and much of the refining activity information is at the Petroleum Administration for Defense (PAD) District level. This report is organized as follows: Chapter 2, Model Purpose; Chapter 3, Model Overview and Rationale; Chapter 4, Model Structure; Appendix A, Inventory of Input Data, Parameter Estimates, and Model Outputs; Appendix B, Detailed Mathematical Description of the Model; Appendix C, Bibliography; Appendix D, Model Abstract; Appendix E, Data Quality; Appendix F, Estimation methodologies; Appendix G, Matrix Generator documentation; Appendix H, Historical Data Processing; and Appendix I, Biofuels Supply Submodule.

  13. Proline puckering parameters for collagen structure simulations

    SciTech Connect (OSTI)

    Wu, Di

    2015-03-15

    Collagen is made of triple helices rich in proline residues, and hence is influenced by the conformational motions of prolines. Because the backbone motions of prolines are restricted by the helical structures, the only side chain motion—proline puckering—becomes an influential factor that may affect the stability of collagen structures. In molecular simulations, a proper proline puckering population is desired so to yield valid results of the collagen properties. Here we design the proline puckering parameters in order to yield suitable proline puckering populations as demonstrated in the experimental results. We test these parameters in collagen and the proline dipeptide simulations. Compared with the results of the PDB and the quantum calculations, we propose the proline puckering parameters for the selected collagen model simulations.

  14. Molten uranium dioxide structure and dynamics

    SciTech Connect (OSTI)

    Skinner, L. B.; Parise, J. B.; Benmore, C. J.; Weber, J. K.R.; Williamson, M. A.; Tamalonis, A.; Hebden, A.; Wiencek, T.; Alderman, O. L.G.; Guthrie, M.; Leibowitz, L.

    2014-11-21

    Uranium dioxide (UO2) is the major nuclear fuel component of fission power reactors. A key concern during severe accidents is the melting and leakage of radioactive UO2 as it corrodes through its zirconium cladding and steel containment. Yet, the very high temperatures (>3140 kelvin) and chemical reactivity of molten UO2 have prevented structural studies. In this work, we combine laser heating, sample levitation, and synchrotron x-rays to obtain pair distribution function measurements of hot solid and molten UO2. The hot solid shows a substantial increase in oxygen disorder around the lambda transition (2670 K) but negligible U-O coordination change. On melting, the average U-O coordination drops from 8 to 6.7 ± 0.5. Molecular dynamics models refined to this structure predict higher U-U mobility than 8-coordinated melts.

  15. GraSPI (Graphical Structured Packing Interface)

    Energy Science and Technology Software Center (OSTI)

    2004-06-10

    GraSPI is a collection of macros (computer programs) written to work in concert with Fluent Inc. software GAMBIT and FLUENT for modeling and design of structured packing columns used in the chemical industry (the application focus is in distillation but other applications such as gas absorbers, and other chemical contactors can also be analyzed). GraSPI is an accessory to GAMBIT and FLUENT that drives the process of complex geometry creation, domain setup, and mesh generation.more » In addition, GraSPI manages automatic flow analysis in the aforementioned domain via either serial or parallel computing using FLUENT. A library of typical commercial structured packing elements is included in GraSPI, so is the capability for user-defined creation of new packings.« less

  16. Molten uranium dioxide structure and dynamics

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

    Skinner, L. B.; Parise, J. B.; Benmore, C. J.; Weber, J. K.R.; Williamson, M. A.; Tamalonis, A.; Hebden, A.; Wiencek, T.; Alderman, O. L.G.; Guthrie, M.; et al

    2014-11-21

    Uranium dioxide (UO2) is the major nuclear fuel component of fission power reactors. A key concern during severe accidents is the melting and leakage of radioactive UO2 as it corrodes through its zirconium cladding and steel containment. Yet, the very high temperatures (>3140 kelvin) and chemical reactivity of molten UO2 have prevented structural studies. In this work, we combine laser heating, sample levitation, and synchrotron x-rays to obtain pair distribution function measurements of hot solid and molten UO2. The hot solid shows a substantial increase in oxygen disorder around the lambda transition (2670 K) but negligible U-O coordination change. Onmore » melting, the average U-O coordination drops from 8 to 6.7 ± 0.5. Molecular dynamics models refined to this structure predict higher U-U mobility than 8-coordinated melts.« less

  17. 2010 Diffraction Methods in Structural Biology

    SciTech Connect (OSTI)

    Dr. Ana Gonzalez

    2011-03-10

    Advances in basic methodologies have played a major role in the dramatic progress in macromolecular crystallography over the past decade, both in terms of overall productivity and in the increasing complexity of the systems being successfully tackled. The 2010 Gordon Research Conference on Diffraction Methods in Structural Biology will, as in the past, focus on the most recent developments in methodology, covering all aspects of the process from crystallization to model building and refinement, complemented by examples of structural highlights and complementary methods. Extensive discussion will be encouraged and it is hoped that all attendees will participate by giving oral or poster presentations, the latter using the excellent poster display area available at Bates College. The relatively small size and informal atmosphere of the meeting provides an excellent opportunity for all participants, especially younger scientists, to meet and exchange ideas with leading methods developers.

  18. EFRC - Center for Defect Physics in Structural Materials | The Ames

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

    Laboratory EFRC - Center for Defect Physics in Structural Materials Research Personnel Publications Modeling This project will help incorporate our new, efficient, order-N (where N is the number of scattering sites in a defected crystal) method for solving the Poisson's equation for site-centered electronic-structure method used within the center (i.e., the LSMS code) for critical simulations. The method will be extended in collaboration to develop capabilities for relaxation by atomic

  19. Vessel structural support system

    DOE Patents [OSTI]

    Jenko, James X. (N. Versailles, PA); Ott, Howard L. (Kiski Twp., Allegheny County, PA); Wilson, Robert M. (Plum Boro, PA); Wepfer, Robert M. (Murrysville, PA)

    1992-01-01

    Vessel structural support system for laterally and vertically supporting a vessel, such as a nuclear steam generator having an exterior bottom surface and a side surface thereon. The system includes a bracket connected to the bottom surface. A support column is pivotally connected to the bracket for vertically supporting the steam generator. The system also includes a base pad assembly connected pivotally to the support column for supporting the support column and the steam generator. The base pad assembly, which is capable of being brought to a level position by turning leveling nuts, is anchored to a floor. The system further includes a male key member attached to the side surface of the steam generator and a female stop member attached to an adjacent wall. The male key member and the female stop member coact to laterally support the steam generator. Moreover, the system includes a snubber assembly connected to the side surface of the steam generator and also attached to the adjacent wall for dampening lateral movement of the steam generator. In addition, the system includes a restraining member of "flat" attached to the side surface of the steam generator and a bumper attached to the adjacent wall. The flat and the bumper coact to further laterally support the steam generator.

  20. Phenomenological Modeling

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

    Phenomenological Modeling - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Fuel Cycle Defense Waste Management Programs

  1. Criticality Model

    SciTech Connect (OSTI)

    A. Alsaed

    2004-09-14

    The ''Disposal Criticality Analysis Methodology Topical Report'' (YMP 2003) presents the methodology for evaluating potential criticality situations in the monitored geologic repository. As stated in the referenced Topical Report, the detailed methodology for performing the disposal criticality analyses will be documented in model reports. Many of the models developed in support of the Topical Report differ from the definition of models as given in the Office of Civilian Radioactive Waste Management procedure AP-SIII.10Q, ''Models'', in that they are procedural, rather than mathematical. These model reports document the detailed methodology necessary to implement the approach presented in the Disposal Criticality Analysis Methodology Topical Report and provide calculations utilizing the methodology. Thus, the governing procedure for this type of report is AP-3.12Q, ''Design Calculations and Analyses''. The ''Criticality Model'' is of this latter type, providing a process evaluating the criticality potential of in-package and external configurations. The purpose of this analysis is to layout the process for calculating the criticality potential for various in-package and external configurations and to calculate lower-bound tolerance limit (LBTL) values and determine range of applicability (ROA) parameters. The LBTL calculations and the ROA determinations are performed using selected benchmark experiments that are applicable to various waste forms and various in-package and external configurations. The waste forms considered in this calculation are pressurized water reactor (PWR), boiling water reactor (BWR), Fast Flux Test Facility (FFTF), Training Research Isotope General Atomic (TRIGA), Enrico Fermi, Shippingport pressurized water reactor, Shippingport light water breeder reactor (LWBR), N-Reactor, Melt and Dilute, and Fort Saint Vrain Reactor spent nuclear fuel (SNF). The scope of this analysis is to document the criticality computational method. The criticality computational method will be used for evaluating the criticality potential of configurations of fissionable materials (in-package and external to the waste package) within the repository at Yucca Mountain, Nevada for all waste packages/waste forms. The criticality computational method is also applicable to preclosure configurations. The criticality computational method is a component of the methodology presented in ''Disposal Criticality Analysis Methodology Topical Report'' (YMP 2003). How the criticality computational method fits in the overall disposal criticality analysis methodology is illustrated in Figure 1 (YMP 2003, Figure 3). This calculation will not provide direct input to the total system performance assessment for license application. It is to be used as necessary to determine the criticality potential of configuration classes as determined by the configuration probability analysis of the configuration generator model (BSC 2003a).

  2. Structure of the CRA-2014: Structure of the CRA-2014

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

    Structure of the CRA-2014 United States Department of Energy Waste Isolation Pilot Plant Carlsbad Field Office Carlsbad, New Mexico Compliance Recertification Application 2014 Structure of the CRA-2014 Table of Contents Structure of the CRA-2014 List of Figures Figure STRUCT- 1. CRA-2014 Pictorial Roadmap This page intentionally left blank. Acronyms and Abbreviations CCA Compliance Certification Application CFR Code of Federal Regulations CRA Compliance Recertification Application DOE U.S.

  3. STORM: A STatistical Object Representation Model

    SciTech Connect (OSTI)

    Rafanelli, M. ); Shoshani, A. )

    1989-11-01

    In this paper we explore the structure and semantic properties of the entities stored in statistical databases. We call such entities statistical objects'' (SOs) and propose a new statistical object representation model,'' based on a graph representation. We identify a number of SO representational problems in current models and propose a methodology for their solution. 11 refs.

  4. Synchrotron IR microspectroscopy for protein structure analysis: Potential and questions

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

    Yu, Peiqiang

    2006-01-01

    Synchrotron radiation-based Fourier transform infrared microspectroscopy (S-FTIR) has been developed as a rapid, direct, non-destructive, bioanalytical technique. This technique takes advantage of synchrotron light brightness and small effective source size and is capable of exploring the molecular chemical make-up within microstructures of a biological tissue without destruction of inherent structures at ultra-spatial resolutions within cellular dimension. To date there has been very little application of this advanced technique to the study of pure protein inherent structure at a cellular level in biological tissues. In this review, a novel approach was introduced to show the potential of the newly developed, advancedmore » synchrotron-based analytical technology, which can be used to localize relatively “pure“ protein in the plant tissues and relatively reveal protein inherent structure and protein molecular chemical make-up within intact tissue at cellular and subcellular levels. Several complex protein IR spectra data analytical techniques (Gaussian and Lorentzian multi-component peak modeling, univariate and multivariate analysis, principal component analysis (PCA), and hierarchical cluster analysis (CLA) are employed to relatively reveal features of protein inherent structure and distinguish protein inherent structure differences between varieties/species and treatments in plant tissues. By using a multi-peak modeling procedure, RELATIVE estimates (but not EXACT determinations) for protein secondary structure analysis can be made for comparison purpose. The issues of pro- and anti-multi-peaking modeling/fitting procedure for relative estimation of protein structure were discussed. By using the PCA and CLA analyses, the plant molecular structure can be qualitatively separate one group from another, statistically, even though the spectral assignments are not known. The synchrotron-based technology provides a new approach for protein structure research in biological tissues at ultraspatial resolutions.« less

  5. Structure of the CRA-2014: Structure of the CRA-2014

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

    Structure of the CRA-2014 List of Figures Figure STRUCT- 1. CRA-2014 Pictorial Roadmap This page intentionally left blank. Acronyms and Abbreviations CCA Compliance...

  6. Engineering the Electronic Band Structure for Multiband Solar Cells

    SciTech Connect (OSTI)

    Lopez, N.; Reichertz, L.A.; Yu, K.M.; Campman, K.; Walukiewicz, W.

    2010-07-12

    Using the unique features of the electronic band structure of GaNxAs1-x alloys, we have designed, fabricated and tested a multiband photovoltaic device. The device demonstrates an optical activity of three energy bands that absorb, and convert into electrical current, the crucial part of the solar spectrum. The performance of the device and measurements of electroluminescence, quantum efficiency and photomodulated reflectivity are analyzed in terms of the Band Anticrossing model of the electronic structure of highly mismatched alloys. The results demonstrate the feasibility of using highly mismatched alloys to engineer the semiconductor energy band structure for specific device applications.

  7. NRT Rotor Structural / Aeroelastic Analysis for the Preliminary Design Review

    SciTech Connect (OSTI)

    Ennis, Brandon Lee; Paquette, Joshua A.

    2015-10-01

    This document describes the initial structural design for the National Rotor Testbed blade as presented during the preliminary design review at Sandia National Laboratories on October 28- 29, 2015. The document summarizes the structural and aeroelastic requirements placed on the NRT rotor for satisfactory deployment at the DOE/SNL SWiFT experimental facility to produce high-quality datasets for wind turbine model validation. The method and result of the NRT blade structural optimization is also presented within this report, along with analysis of its satisfaction of the design requirements.

  8. Review of structure representation and reconstruction on mesoscale and microscale

    SciTech Connect (OSTI)

    Li, Dongsheng

    2014-05-01

    Structure representation and reconstruction on mesoscale and microscale is critical in material design, advanced manufacturing and multiscale modeling. Microstructure reconstruction has been applied in different areas of materials science and technology, structural materials, energy materials, geology, hydrology, etc. This review summarizes the microstructure descriptors and formulations used to represent and algorithms to reconstruct structures at microscale and mesoscale. In the stochastic methods using correlation function, different optimization approaches have been adapted for objective function minimization. A variety of reconstruction approaches are compared in efficiency and accuracy.

  9. Integrated hydrogeological model of the general separations area. Volume 2: groundwater flow model

    SciTech Connect (OSTI)

    Flach, G.P.; Harris, M.K.

    1997-08-01

    This report models the Gordon aquifer, the Gordon confining unit, and the `lower` aquifer zone, `tan clay` confining zone, and `upper` aquifer zone of the Water Table aquifer. The report presents structure-contour and isopach maps of each unit.

  10. Dissipative structures and related methods

    DOE Patents [OSTI]

    Langhorst, Benjamin R; Chu, Henry S

    2013-11-05

    Dissipative structures include at least one panel and a cell structure disposed adjacent to the at least one panel having interconnected cells. A deformable material, which may comprise at least one hydrogel, is disposed within at least one interconnected cell proximate to the at least one panel. Dissipative structures may also include a cell structure having interconnected cells formed by wall elements. The wall elements may include a mesh formed by overlapping fibers having apertures formed therebetween. The apertures may form passageways between the interconnected cells. Methods of dissipating a force include disposing at least one hydrogel in a cell structure proximate to at least one panel, applying a force to the at least one panel, and forcing at least a portion of the at least one hydrogel through apertures formed in the cell structure.

  11. Crystal structure refinement with SHELXL

    SciTech Connect (OSTI)

    Sheldrick, George M., E-mail: gsheldr@shelx.uni-ac.gwdg.de [Department of Structural Chemistry, Georg-August Universität Göttingen, Tammannstraße 4, Göttingen 37077 (Germany)

    2015-01-01

    New features added to the refinement program SHELXL since 2008 are described and explained. The improvements in the crystal structure refinement program SHELXL have been closely coupled with the development and increasing importance of the CIF (Crystallographic Information Framework) format for validating and archiving crystal structures. An important simplification is that now only one file in CIF format (for convenience, referred to simply as ‘a CIF’) containing embedded reflection data and SHELXL instructions is needed for a complete structure archive; the program SHREDCIF can be used to extract the .hkl and .ins files required for further refinement with SHELXL. Recent developments in SHELXL facilitate refinement against neutron diffraction data, the treatment of H atoms, the determination of absolute structure, the input of partial structure factors and the refinement of twinned and disordered structures. SHELXL is available free to academics for the Windows, Linux and Mac OS X operating systems, and is particularly suitable for multiple-core processors.

  12. Modeling delamination growth in composites

    SciTech Connect (OSTI)

    Reedy, E.D. Jr.; Mello, F.J.

    1996-12-01

    A method for modeling the initiation and growth of discrete delaminations in shell-like composite structures is presented. The laminate is divided into two or more sublaminates, with each sublaminate modeled with four-noded quadrilateral shell elements. A special, eight-noded hex constraint element connects opposing sublaminate shell elements. It supplies the nodal forces and moments needed to make the two opposing shell elements act as a single shell element until a prescribed failure criterion is satisfied. Once the failure criterion is attained, the connection is broken, creating or growing a discrete delamination. This approach has been implemented in a 3D finite element code. This code uses explicit time integration, and can analyze shell-like structures subjected to large deformations and complex contact conditions. The shell elements can use existing composite material models that include in-plane laminate failure modes. This analysis capability was developed to perform crashworthiness studies of composite structures, and is useful whenever there is a need to estimate peak loads, energy absorption, or the final shape of a highly deformed composite structure. This paper describes the eight-noded hex constraint element used to model the initiation and growth of a delamination, and discusses associated implementation issues. Particular attention is focused on the delamination growth criterion, and it is verified that calculated results do not depend on element size. In addition, results for double cantilever beam and end notched flexure specimens are presented and compared to measured data to assess the ability of the present approach to model a growing delamination.

  13. Model documentation report: Transportation sector model of the National Energy Modeling System

    SciTech Connect (OSTI)

    1997-02-01

    Over the past year, several modifications have been made to the NEMS Transportation Model, incorporating greater levels of detail and analysis in modules previously represented in the aggregate or under a profusion of simplifying assumptions. This document is intended to amend those sections of the Model Documentation Report (MDR) which describe these superseded modules. Significant changes have been implemented in the LDV Fuel Economy Model, the Alternative Fuel Vehicle Model, the LDV Fleet Module, and the Highway Freight Model. The relevant sections of the MDR have been extracted from the original document, amended, and are presented in the following pages. A brief summary of the modifications follows: In the Fuel Economy Model, modifications have been made which permit the user to employ more optimistic assumptions about the commercial viability and impact of selected technological improvements. This model also explicitly calculates the fuel economy of an array of alternative fuel vehicles (AFV`s) which are subsequently used in the estimation of vehicle sales. In the Alternative Fuel Vehicle Model, the results of the Fuel Economy Model have been incorporated, and the program flows have been modified to reflect that fact. In the Light Duty Vehicle Fleet Module, the sales of vehicles to fleets of various size are endogenously calculated in order to provide a more detailed estimate of the impacts of EPACT legislation on the sales of AFV`s to fleets. In the Highway Freight Model, the previous aggregate estimation has been replaced by a detailed Freight Truck Stock Model, where travel patterns, efficiencies, and energy intensities are estimated by industrial grouping. Several appendices are provided at the end of this document, containing data tables and supplementary descriptions of the model development process which are not integral to an understanding of the overall model structure.

  14. Structure of Synaptic Connectors Solved

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

    Structure of Synaptic Connectors Solved Structure of Synaptic Connectors Solved Print Wednesday, 30 April 2008 00:00 Establishment of neural connections at specialized intercellular junctions called synapses is critical for proper brain function, and errors in the process are thought to be associated with autism and other disorders. Researchers from Stanford University and the University of Texas Southwestern Medical Center have reported high-resolution, three-dimensional structures of the

  15. Highest-Resolution Ribosome Structure

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

    Highest-Resolution Ribosome Structure Highest-Resolution Ribosome Structure Print Wednesday, 26 April 2006 00:00 The last step in converting the genetic information stored in DNA into the major functional parts of cells is protein biosynthesis. Protein synthesis occurs on the ribosome, a cellular factory found in all forms of life. In contrast to most cellular machines, the ribosome contains a functional core of RNA that is enhanced by ribosomal proteins and accessory factors. Two structures of

  16. Systems Modeling

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

    Modeling - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Fuel Cycle Defense Waste Management Programs Advanced Nuclear Energy

  17. Competency Models

    Broader source: Energy.gov [DOE]

    An industry-validated competency model is an excellent tool for identifying the skills needed to succeed in a particular job, developing curricula to teach them, and benchmarking their attainment. Particularly valuable in dynamic industries like solar energy, a competency framework is critical to any training program attempting to advance lower-skilled workers into navigable career pathways, or transition higher skilled workers into new industry sectors.

  18. VISION Model

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

    VISION Model (Argonne National Laboratory) Objectives To provide estimates of the potential energy use, oil use, and carbon emission impacts of advanced light- and heavy-duty highway vehicle technologies and alternative fuels, up to the year 2100. Key Attributes & Strengths Uses vehicle survival and age-dependent usage characteristics to project total light- and heavy-vehicle stock, total vehicle miles of travel, and total energy use by technology and fuel type by year, given market

  19. Nanoscale structure in AgSbTe2 determined by diffuse elastic neutron scattering

    SciTech Connect (OSTI)

    Specht, Eliot D [ORNL; Ma, Jie [ORNL; Delaire, Olivier A [ORNL; Budai, John D [ORNL; May, Andrew F [ORNL; Karapetrova, Evguenia A. [Argonne National Laboratory (ANL)

    2015-01-01

    Diffuse elastic neutron scattering measurements confirm that AgSbTe2 has a hierarchical structure, with defects on length scales from nanometers to microns. While scattering from mesoscale structure is consistent with previously-proposed structures in which Ag and Sb order on a NaCl lattice, more diffuse scattering from nanoscale structure suggests a structural rearrangement in which hexagonal layers form a combination of (ABC), (ABA), and (AAB) stacking sequences. The AgCrSe2 structure is the best-fitting model for the local atomic arrangements.

  20. Federal and State Structures to Support Financing Utility-Scale Solar

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

    Projects and the Business Models Designed to Utilize Them | Department of Energy and State Structures to Support Financing Utility-Scale Solar Projects and the Business Models Designed to Utilize Them Federal and State Structures to Support Financing Utility-Scale Solar Projects and the Business Models Designed to Utilize Them Evaluates policies regarding new renewable energy development based on industry literature, publically available data and questionnaires. Author: Michael Mendelsohn

  1. structured | OpenEI Community

    Open Energy Info (EERE)

    REEEP REEGLE structured tagging API Reegle and OpenEI share the vision that easy access to energy information will help drive future developments in clean energy development....

  2. Quasicrystalline structures and uses thereof

    DOE Patents [OSTI]

    Steinhardt, Paul Joseph (Princeton, NJ); Chaikin, Paul Michael (New York, NY); Man, Weining (San Francisco, CA)

    2011-11-22

    This invention relates generally to the field of quasicrystalline structures. In preferred embodiments, the stopgap structure is more spherically symmetric than periodic structures facilitating the formation of stopgaps in nearly all directions because of higher rotational symmetries. More particularly, the invention relates to the use of quasicrystalline structures for optical, mechanical, electrical and magnetic purposes. In some embodiments, the invention relates to manipulating, controlling, modulating and directing waves including electromagnetic, sound, spin, and surface waves, for a pre-selected range of wavelengths propagating in multiple directions.

  3. Magnetic cellulose-derivative structures

    DOE Patents [OSTI]

    Walsh, M.A.; Morris, R.S.

    1986-09-16

    Structures to serve as selective magnetic sorbents are formed by dissolving a cellulose derivative such as cellulose triacetate in a solvent containing magnetic particles. The resulting solution is sprayed as a fine mist into a chamber containing a liquid coagulant such as n-hexane in which the cellulose derivative is insoluble but in which the coagulant is soluble or miscible. On contact with the coagulant, the mist forms free-flowing porous magnetic microspheric structures. These structures act as containers for the ion-selective or organic-selective sorption agent of choice. Some sorption agents can be incorporated during the manufacture of the structure. 3 figs.

  4. Quasicrystalline structures and uses thereof

    DOE Patents [OSTI]

    Steinhardt, Paul J; Chaikin, Paul Michael; Man, Weining

    2013-12-03

    This invention relates generally to the field of quasicrystalline structures. In preferred embodiments, the stopgap structure is more spherically symmetric than periodic structures facilitating the formation of stopgaps in nearly all directions because of higher rotational symmetries. More particularly, the invention relates to the use of quasicrystalline structures for optical, mechanical, electrical and magnetic purposes. In some embodiments, the invention relates to manipulating, controlling, modulating and directing waves including electromagnetic, sound, spin, and surface waves, for pre-selected range of wavelengths propagating in multiple directions.

  5. Magnetic cellulose-derivative structures

    DOE Patents [OSTI]

    Walsh, Myles A. (Falmouth, MA); Morris, Robert S. (Fairhaven, MA)

    1986-09-16

    Structures to serve as selective magnetic sorbents are formed by dissolving a cellulose derivative such as cellulose triacetate in a solvent containing magnetic particles. The resulting solution is sprayed as a fine mist into a chamber containing a liquid coagulant such as n-hexane in which the cellulose derivative is insoluble but in which the coagulant is soluble or miscible. On contact with the coagulant, the mist forms free-flowing porous magnetic microspheric structures. These structures act as containers for the ion-selective or organic-selective sorption agent of choice. Some sorbtion agents can be incorporated during the manufacture of the structure.

  6. Appendix C Conducting Structured Walkthroughs

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

    1997-05-21

    This guide describes how to conduct a structured walkthroughs during the lifecycle stages of software engineering projects, regardless of hardware platform.

  7. Structural Genomics: Expectations and Reality

    Office of Scientific and Technical Information (OSTI)

    projects aim to expand our structural knowledge of biological macromolecules, while ... We expect that this analysis will be helpful for informing future strategy in both SG and ...

  8. Hadron Structure from Lattice QCD

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

    1 st order coupled PDE's * Large, sparse, matrix solve per ... * Requires capability resources 3 Analysis Compute ... methods for spectroscopy, hadron & nuclear structure ...

  9. Recent advances in modeling fission cross sections over intermediate

    Office of Scientific and Technical Information (OSTI)

    structures (Conference) | SciTech Connect modeling fission cross sections over intermediate structures Citation Details In-Document Search Title: Recent advances in modeling fission cross sections over intermediate structures × You are accessing a document from the Department of Energy's (DOE) SciTech Connect. This site is a product of DOE's Office of Scientific and Technical Information (OSTI) and is provided as a public service. Visit OSTI to utilize additional information resources in

  10. Combustible structural composites and methods of forming combustible structural composites

    DOE Patents [OSTI]

    Daniels, Michael A.; Heaps, Ronald J.; Steffler, Eric D.; Swank, W. David

    2013-04-02

    Combustible structural composites and methods of forming same are disclosed. In an embodiment, a combustible structural composite includes combustible material comprising a fuel metal and a metal oxide. The fuel metal is present in the combustible material at a weight ratio from 1:9 to 1:1 of the fuel metal to the metal oxide. The fuel metal and the metal oxide are capable of exothermically reacting upon application of energy at or above a threshold value to support self-sustaining combustion of the combustible material within the combustible structural composite. Structural-reinforcing fibers are present in the composite at a weight ratio from 1:20 to 10:1 of the structural-reinforcing fibers to the combustible material. Other embodiments and aspects are disclosed.

  11. Combustible structural composites and methods of forming combustible structural composites

    DOE Patents [OSTI]

    Daniels, Michael A.; Heaps, Ronald J.; Steffler, Eric D; Swank, William D.

    2011-08-30

    Combustible structural composites and methods of forming same are disclosed. In an embodiment, a combustible structural composite includes combustible material comprising a fuel metal and a metal oxide. The fuel metal is present in the combustible material at a weight ratio from 1:9 to 1:1 of the fuel metal to the metal oxide. The fuel metal and the metal oxide are capable of exothermically reacting upon application of energy at or above a threshold value to support self-sustaining combustion of the combustible material within the combustible structural composite. Structural-reinforcing fibers are present in the composite at a weight ratio from 1:20 to 10:1 of the structural-reinforcing fibers to the combustible material. Other embodiments and aspects are disclosed.

  12. Maria Goeppert Mayer, the Nuclear Shell Structure, and Magic Numbers

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

    Maria Goeppert-Mayer, the Nuclear Shell Model, and Magic Numbers Resources with Additional Information Maria Goeppert-Mayer Courtesy Argonne National Laboratory While working at Argonne National Laboratory (ANL) in 1948, physicist Maria Goeppert-Mayer developed the explanation of how neutrons and protons within atomic nuclei are structured. Called the "nuclear shell model," her work explains why the nuclei of some atoms are more stable than others and why some elements have many

  13. Macro System Model (MSM)

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

    Objectives Perform rapid cross-cutting analysis that utilizes and links other models. ... MSM is a static, cross-cutting model which links models from various modeling platforms. ...

  14. Structurally integrated steel solar collector

    DOE Patents [OSTI]

    Moore, S.W.

    1975-06-03

    Herein is disclosed a flate plate solar heat collector unit. The solar collector is integrated as a structural unit so that the collector also functions as the building roof. The functions of efficient heat collection, liquid coolant flow passages, roof structural support, and building insulation are combined into one unit.

  15. Structurally integrated steel solar collector

    DOE Patents [OSTI]

    Moore, Stanley W.

    1977-03-08

    Herein is disclosed a flat plate solar heat collector unit. The solar collector is integrated as a structural unit so that the collector also functions as the building roof. The functions of efficient heat collection, liquid coolant flow passages, roof structural support and building insulation are combined into one unit.

  16. Predictive Capability Maturity Model for computational modeling and simulation.

    SciTech Connect (OSTI)

    Oberkampf, William Louis; Trucano, Timothy Guy; Pilch, Martin M.

    2007-10-01

    The Predictive Capability Maturity Model (PCMM) is a new model that can be used to assess the level of maturity of computational modeling and simulation (M&S) efforts. The development of the model is based on both the authors experience and their analysis of similar investigations in the past. The perspective taken in this report is one of judging the usefulness of a predictive capability that relies on the numerical solution to partial differential equations to better inform and improve decision making. The review of past investigations, such as the Software Engineering Institute's Capability Maturity Model Integration and the National Aeronautics and Space Administration and Department of Defense Technology Readiness Levels, indicates that a more restricted, more interpretable method is needed to assess the maturity of an M&S effort. The PCMM addresses six contributing elements to M&S: (1) representation and geometric fidelity, (2) physics and material model fidelity, (3) code verification, (4) solution verification, (5) model validation, and (6) uncertainty quantification and sensitivity analysis. For each of these elements, attributes are identified that characterize four increasing levels of maturity. Importantly, the PCMM is a structured method for assessing the maturity of an M&S effort that is directed toward an engineering application of interest. The PCMM does not assess whether the M&S effort, the accuracy of the predictions, or the performance of the engineering system satisfies or does not satisfy specified application requirements.

  17. Thermal analysis of tank 241-SY-101 to support structural assessment

    SciTech Connect (OSTI)

    Beaver, T.R.

    1994-10-14

    This report documents a thermal model of tank 241-SY-101 and the surrounding soil column that was used to predict tank temperatures resulting from heating of the annulus ventilation air. Transient results from the model were input to a structural model of the tank for evaluation of the annulus heat-up event.

  18. First-time measurements will advance turbulence models

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

    First-time measurements will advance turbulence models First-time measurements will advance turbulence models An interdisciplinary Los Alamos team took a series of first-time measurements of turbulent mixing, providing new insights for turbulence modelers. February 11, 2014 The flow structure evolves in time and rapidly mixes as it moves from left to right on the image. The flow structure evolves in time and rapidly mixes as it moves from left to right on the image. Turbulent mixing has

  19. First-time measurements will advance turbulence models

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

    First-time measurements will advance turbulence models First-time measurements will advance turbulence models An interdisciplinary Los Alamos team took a series of first-time measurements of turbulent mixing, providing new insights for turbulence modelers. February 11, 2014 The flow structure evolves in time and rapidly mixes as it moves from left to right on the image. The flow structure evolves in time and rapidly mixes as it moves from left to right on the image. Turbulent mixing has

  20. Delineation of nuclear structures in 3D multicellular systems

    Energy Science and Technology Software Center (OSTI)

    2013-09-13

    A pipeline, implemented within the Insight Segmentation and Registration Toolkit (ITK) and The Visualization Toolkit (VTK) framework, to delineate each nucleus and to profile morphometric and colony organization. At an abstract level, our approach is an extension of a previously developed method for monolayer call structure models.

  1. Analysis of Modeling Parameters on Threaded Screws.

    SciTech Connect (OSTI)

    Vigil, Miquela S.; Brake, Matthew Robert; Vangoethem, Douglas

    2015-06-01

    Assembled mechanical systems often contain a large number of bolted connections. These bolted connections (joints) are integral aspects of the load path for structural dynamics, and, consequently, are paramount for calculating a structure's stiffness and energy dissipation prop- erties. However, analysts have not found the optimal method to model appropriately these bolted joints. The complexity of the screw geometry cause issues when generating a mesh of the model. This paper will explore different approaches to model a screw-substrate connec- tion. Model parameters such as mesh continuity, node alignment, wedge angles, and thread to body element size ratios are examined. The results of this study will give analysts a better understanding of the influences of these parameters and will aide in finding the optimal method to model bolted connections.

  2. A Simple Demonstration of Concrete Structural Health Monitoring Framework

    SciTech Connect (OSTI)

    Mahadevan, Sankaran; Agarwal, Vivek; Cai, Guowei; Nath, Paromita; Bao, Yanqing; Bru Brea, Jose Maria; Koester, David; Adams, Douglas; Kosson, David

    2015-03-01

    Assessment and management of aging concrete structures in nuclear power plants require a more systematic approach than simple reliance on existing code margins of safety. Structural health monitoring of concrete structures aims to understand the current health condition of a structure based on heterogeneous measurements to produce high confidence actionable information regarding structural integrity that supports operational and maintenance decisions. This ongoing research project is seeking to develop a probabilistic framework for health diagnosis and prognosis of aging concrete structures in a nuclear power plant subjected to physical, chemical, environment, and mechanical degradation. The proposed framework consists of four elements—damage modeling, monitoring, data analytics, and uncertainty quantification. This report describes a proof-of-concept example on a small concrete slab subjected to a freeze-thaw experiment that explores techniques in each of the four elements of the framework and their integration. An experimental set-up at Vanderbilt University’s Laboratory for Systems Integrity and Reliability is used to research effective combination of full-field techniques that include infrared thermography, digital image correlation, and ultrasonic measurement. The measured data are linked to the probabilistic framework: the thermography, digital image correlation data, and ultrasonic measurement data are used for Bayesian calibration of model parameters, for diagnosis of damage, and for prognosis of future damage. The proof-of-concept demonstration presented in this report highlights the significance of each element of the framework and their integration.

  3. Biosafety Risk Assessment Model

    Energy Science and Technology Software Center (OSTI)

    2011-05-27

    Software tool based on a structured methodology for conducting laboratory biosafety risk assessments by biosafety experts. Software is based upon an MCDA scheme and uses peer reviewed criteria and weights. The software was developed upon Microsoft’s .net framework. The methodology defines likelihood and consequence of a laboratory exposure for thirteen unique scenarios and provides numerical relative risks for each of the relevant thirteen. The software produces 2-d graphs reflecting the relative risk and a sensitivitymore » analysis which highlights the overall importance of each factor. The software works as a set of questions with absolute scales and uses a weighted additive model to calculate the likelihood and consequence.« less

  4. Thermal transfer structures coupling electronics card(s) to coolant-cooled structure(s)

    DOE Patents [OSTI]

    David, Milnes P; Graybill, David P; Iyengar, Madhusudan K; Kamath, Vinod; Kochuparambil, Bejoy J; Parida, Pritish R; Schmidt, Roger R

    2014-12-16

    Cooling apparatuses and coolant-cooled electronic systems are provided which include thermal transfer structures configured to engage with a spring force one or more electronics cards with docking of the electronics card(s) within a respective socket(s) of the electronic system. A thermal transfer structure of the cooling apparatus includes a thermal spreader having a first thermal conduction surface, and a thermally conductive spring assembly coupled to the conduction surface of the thermal spreader and positioned and configured to reside between and physically couple a first surface of an electronics card to the first surface of the thermal spreader with docking of the electronics card within a socket of the electronic system. The thermal transfer structure is, in one embodiment, metallurgically bonded to a coolant-cooled structure and facilitates transfer of heat from the electronics card to coolant flowing through the coolant-cooled structure.

  5. SSI (soil-structure interactions) and structural benchmarks

    SciTech Connect (OSTI)

    Philippacopoulos, A.J.; Miller, C.A.; Costantino, C.J.; Graves, H.

    1986-01-01

    This paper presents the latest results of the ongoing program entitled, ''Standard Problems for Structural Computer Codes'', currently being worked on at BNL for the USNRC, Office of Nuclear Regulatory Research. During FY 1986, efforts were focussed on three tasks, namely, (1) an investigation of ground water effects on the response of Category I structures, (2) the Soil-Structure Interaction Workshop and (3) studies on structural benchmarks associated with Category I structures. The objective of the studies on ground water effects is to verify the applicability and the limitations of the SSI methods currently used by the industry in performing seismic evaluations of nuclear plants which are located at sites with high water tables. In a previous study by BNL (NUREG/CR-4588), it has been concluded that the pore water can influence significantly the soil-structure interaction process. This result, however, is based on the assumption of fully saturated soil profiles. Consequently, the work was further extended to include cases associated with variable water table depths. In this paper, results related to ''cut-off'' depths beyond which the pore water effects can be ignored in seismic calculations, are addressed. Comprehensive numerical data are given for soil configurations typical to those encountered in nuclear plant sites. These data were generated by using a modified version of the SLAM code which is capable of handling problems related to the dynamic response of saturated soils.

  6. Thermal control structure and garment

    DOE Patents [OSTI]

    Klett, James W.; Cameron, Christopher Stan

    2012-03-13

    A flexible thermally conductive structure. The structure generally includes a plurality of thermally conductive yarns, at least some of which are at least partially disposed adjacent to an elastomeric material. Typically, at least a portion of the plurality of thermally conductive yarns is configured as a sheet. The yarns may be constructed from graphite, metal, or similar materials. The elastomeric material may be formed from urethane or silicone foam that is at least partially collapsed, or from a similar material. A thermal management garment is provided, the garment incorporating a flexible thermally conductive structure.

  7. Structural Interactions within Lithium Salt Solvates: Acyclic Carbonates and Esters

    SciTech Connect (OSTI)

    Afroz, Taliman; Seo, D. M.; Han, Sang D.; Boyle, Paul D.; Henderson, Wesley A.

    2015-03-06

    Solvate crystal structures serve as useful models for the molecular-level interactions within the diverse solvates present in liquid electrolytes. Although acyclic carbonate solvents are widely used for Li-ion battery electrolytes, only three solvate crystal structures with lithium salts are known for these and related solvents. The present work, therefore, reports six lithium salt solvate structures with dimethyl and diethyl carbonate: (DMC)2:LiPF6, (DMC)1:LiCF3SO3, (DMC)1/4:LiBF4, (DEC)2:LiClO4, (DEC)1:LiClO4 and (DEC)1:LiCF3SO3 and four with the structurally related methyl and ethyl acetate: (MA)2:LiClO4, (MA)1:LiBF4, (EA)1:LiClO4 and (EA)1:LiBF4.

  8. Highest-Resolution Ribosome Structure

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

    factors. Two structures of the intact ribosome from the common bacterium Escherichia coli, determined by a Berkeley-Berlin collaboration to a resolution of 3.5 , the highest...

  9. DOE Work Breakdown Structure Handbook

    Broader source: Energy.gov [DOE]

    This handbook provides suggested guidance and best practices on the development of product-oriented Work Breakdown Structures (WBS) that should be used by all projects within DOE to organize and...

  10. Covering complete proteomes with X-ray structures: A current snapshot

    SciTech Connect (OSTI)

    Mizianty, Marcin J.; Fan, Xiao; Yan, Jing; Chalmers, Eric; Woloschuk, Christopher; Joachimiak, Andrzej; Kurgan, Lukasz

    2014-10-23

    Structural genomics programs have developed and applied structure-determination pipelines to a wide range of protein targets, facilitating the visualization of macromolecular interactions and the understanding of their molecular and biochemical functions. The fundamental question of whether three-dimensional structures of all proteins and all functional annotations can be determined using X-ray crystallography is investigated. A first-of-its-kind large-scale analysis of crystallization propensity for all proteins encoded in 1953 fully sequenced genomes was performed. It is shown that current X-ray crystallographic knowhow combined with homology modeling can provide structures for 25% of modeling families (protein clusters for which structural models can be obtained through homology modeling), with at least one structural model produced for each Gene Ontology functional annotation. The coverage varies between superkingdoms, with 19% for eukaryotes, 35% for bacteria and 49% for archaea, and with those of viruses following the coverage values of their hosts. It is shown that the crystallization propensities of proteomes from the taxonomic superkingdoms are distinct. The use of knowledge-based target selection is shown to substantially increase the ability to produce X-ray structures. It is demonstrated that the human proteome has one of the highest attainable coverage values among eukaryotes, and GPCR membrane proteins suitable for X-ray structure determination were determined.

  11. Covering complete proteomes with X-ray structures: A current snapshot

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

    Mizianty, Marcin J.; Fan, Xiao; Yan, Jing; Chalmers, Eric; Woloschuk, Christopher; Joachimiak, Andrzej; Kurgan, Lukasz

    2014-10-23

    Structural genomics programs have developed and applied structure-determination pipelines to a wide range of protein targets, facilitating the visualization of macromolecular interactions and the understanding of their molecular and biochemical functions. The fundamental question of whether three-dimensional structures of all proteins and all functional annotations can be determined using X-ray crystallography is investigated. A first-of-its-kind large-scale analysis of crystallization propensity for all proteins encoded in 1953 fully sequenced genomes was performed. It is shown that current X-ray crystallographic knowhow combined with homology modeling can provide structures for 25% of modeling families (protein clusters for which structural models can be obtainedmore » through homology modeling), with at least one structural model produced for each Gene Ontology functional annotation. The coverage varies between superkingdoms, with 19% for eukaryotes, 35% for bacteria and 49% for archaea, and with those of viruses following the coverage values of their hosts. It is shown that the crystallization propensities of proteomes from the taxonomic superkingdoms are distinct. The use of knowledge-based target selection is shown to substantially increase the ability to produce X-ray structures. It is demonstrated that the human proteome has one of the highest attainable coverage values among eukaryotes, and GPCR membrane proteins suitable for X-ray structure determination were determined.« less

  12. Structure of Synaptic Connectors Solved

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

    Structure of Synaptic Connectors Solved Print Establishment of neural connections at specialized intercellular junctions called synapses is critical for proper brain function, and errors in the process are thought to be associated with autism and other disorders. Researchers from Stanford University and the University of Texas Southwestern Medical Center have reported high-resolution, three-dimensional structures of the proteins, called neuroligin-1 and neurexin-1ÎČ, that form this connection.

  13. Structure of Synaptic Connectors Solved

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

    Structure of Synaptic Connectors Solved Print Establishment of neural connections at specialized intercellular junctions called synapses is critical for proper brain function, and errors in the process are thought to be associated with autism and other disorders. Researchers from Stanford University and the University of Texas Southwestern Medical Center have reported high-resolution, three-dimensional structures of the proteins, called neuroligin-1 and neurexin-1ÎČ, that form this connection.

  14. Highest-Resolution Ribosome Structure

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

    Highest-Resolution Ribosome Structure Print The last step in converting the genetic information stored in DNA into the major functional parts of cells is protein biosynthesis. Protein synthesis occurs on the ribosome, a cellular factory found in all forms of life. In contrast to most cellular machines, the ribosome contains a functional core of RNA that is enhanced by ribosomal proteins and accessory factors. Two structures of the intact ribosome from the common bacterium Escherichia coli,

  15. Highest-Resolution Ribosome Structure

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

    Highest-Resolution Ribosome Structure Print The last step in converting the genetic information stored in DNA into the major functional parts of cells is protein biosynthesis. Protein synthesis occurs on the ribosome, a cellular factory found in all forms of life. In contrast to most cellular machines, the ribosome contains a functional core of RNA that is enhanced by ribosomal proteins and accessory factors. Two structures of the intact ribosome from the common bacterium Escherichia coli,

  16. Electronic structure of metallic glasses

    SciTech Connect (OSTI)

    Oelhafen, P.; Lapka, R.; Gubler, U.; Krieg, J.; DasGupta, A.; Guentherodt, H.J.; Mizoguchi, T.; Hague, C.; Kuebler, J.; Nagel, S.R.

    1981-01-01

    This paper is organized in six sections and deals with (1) the glassy transition metal alloys, their d-band structure, the d-band shifts on alloying and their relation to the alloy heat of formation (..delta..H) and the glass forming ability, (2) the glass to crystal phase transition viewed by valence band spectroscopy, (3) band structure calculations, (4) metallic glasses prepared by laser glazing, (5) glassy normal metal alloys, and (6) glassy hydrides.

  17. Structure in the Proton and the Neutron

    DOE R&D Accomplishments [OSTI]

    Hofstadter, R.

    1958-06-01

    A survey of the recent work on the structures of the proton and the neutron carried out by high-energy electron-scattering methods is presented. Early work established finite size effects in the proton and led to information about the charge and magnetic density distributions in the proton. The rms size was established to be close to (0.77 plus or minus 0.10) x 10{sup -13} cm, and the density distributions of charge and anomalous magnetic moment were shown to be approximately of the same shape. The form factors could be described in terms of several alternative models given, for example, by an exponential, gaussian, hollow exponential, hollow gaussian, etc., distribution of densities. Many other shapes were excluded by the experimental data. Recent work by Bumiller and Hofstadter now fixes one among these models that is appropriate to the proton and provides an extremely good fit at all angles between energies of 200 and 650 Mev. The new evidence clearly favors the exponential model with rms radius (0.80 plus or minus 0.04) 10{sup -13} cm. Recent studies of the proton have attempted to answer the question: how closely similar are the charge and magnetic form factors? This work now shows that the distributions have the same sizes and shapes to within 10 per cent, and each distribution is given very closely by the exponential model described above with radius (0.80 plus or minus 0.04) x 10{sup -13}. Certain other similar models will be discussed. Early work on the inelastic continuum in the deuteron established that the neutron's magnetic structure was extended and not a point. It was further shown that the neutron's size was approximately the same as that of the proton. This work has recently been extended by Yearian and Hofstadter to a determination of the variation of the neutron's magnetic form factor over the range where the proton's form factor is known. The new results show: (1) the neutron is not a point, (2) the neutron's magnetic structure has a size lying between the limits 0.61 x 10{sup -13} cm and 0.80 x 10{sup -13} cm. The first value (0.61 x 10{sup -13} cm) is determined by examining the total deuteron electro-disintegration cross section at a given angle and incident energy and comparing this cross section with that of the free proton under the same conditions. The second value (0.80 x 10{sup -13} cm) is found by examining the peak of the deuteron electro-disintegration cross section. Because of possible contributions to the total cross section by mesonic exchange effects, the second method is believed to be slightly more accurate. The neutron size is, therefore, approximately (0.70 plus or minus 0.10) x 10{sup -13} cm and probably the larger size 0.90 x 10{sup -13} cm is correct. Thus the magnetic clouds of the neutron and proton are closely the same. The bearing of these results on the validity of electrodynamics is discussed. Because of the small radius implied by the neutron-electron experiments, there is an anomaly between the neutron and the proton. This is represented by the small charge radius for the neutron and the much larger radius of the proton. Additional information of the structure of the deuteron and on the production of pions by electrons is also furnished by the same experiments and will be discussed at the meeting. (auth)

  18. Wind Technology Modeling Within the System Advisor Model (SAM) (Poster)

    SciTech Connect (OSTI)

    Blair, N.; Dobos, A.; Ferguson, T.; Freeman, J.; Gilman, P.; Whitmore, J.

    2014-05-01

    This poster provides detail for implementation and the underlying methodology for modeling wind power generation performance in the National Renewable Energy Laboratory's (NREL's) System Advisor Model (SAM). SAM's wind power model allows users to assess projects involving one or more large or small wind turbines with any of the detailed options for residential, commercial, or utility financing. The model requires information about the wind resource, wind turbine specifications, wind farm layout (if applicable), and costs, and provides analysis to compare the absolute or relative impact of these inputs. SAM is a system performance and economic model designed to facilitate analysis and decision-making for project developers, financers, policymakers, and energy researchers. The user pairs a generation technology with a financing option (residential, commercial, or utility) to calculate the cost of energy over the multi-year project period. Specifically, SAM calculates the value of projects which buy and sell power at retail rates for residential and commercial systems, and also for larger-scale projects which operate through a power purchase agreement (PPA) with a utility. The financial model captures complex financing and rate structures, taxes, and incentives.

  19. Protein structure prediction enhanced with evolutionary diversity : SPEED.

    SciTech Connect (OSTI)

    DeBartolo, J.; Hocky, G.; Wilde, M.; Xu, J.; Freed, K. F.; Sosnick, T. R.; Univ. of Chicago; Toyota Technological Inst. at Chicago

    2010-03-01

    For naturally occurring proteins, similar sequence implies similar structure. Consequently, multiple sequence alignments (MSAs) often are used in template-based modeling of protein structure and have been incorporated into fragment-based assembly methods. Our previous homology-free structure prediction study introduced an algorithm that mimics the folding pathway by coupling the formation of secondary and tertiary structure. Moves in the Monte Carlo procedure involve only a change in a single pair of {phi},{psi} backbone dihedral angles that are obtained from a Protein Data Bank-based distribution appropriate for each amino acid, conditional on the type and conformation of the flanking residues. We improve this method by using MSAs to enrich the sampling distribution, but in a manner that does not require structural knowledge of any protein sequence (i.e., not homologous fragment insertion). In combination with other tools, including clustering and refinement, the accuracies of the predicted secondary and tertiary structures are substantially improved and a global and position-resolved measure of confidence is introduced for the accuracy of the predictions. Performance of the method in the Critical Assessment of Structure Prediction (CASP8) is discussed.

  20. Mechanical Models of Fault-Related Folding

    SciTech Connect (OSTI)

    Johnson, A. M.

    2003-01-09

    The subject of the proposed research is fault-related folding and ground deformation. The results are relevant to oil-producing structures throughout the world, to understanding of damage that has been observed along and near earthquake ruptures, and to earthquake-producing structures in California and other tectonically-active areas. The objectives of the proposed research were to provide both a unified, mechanical infrastructure for studies of fault-related foldings and to present the results in computer programs that have graphical users interfaces (GUIs) so that structural geologists and geophysicists can model a wide variety of fault-related folds (FaRFs).

  1. Fullerenic structures and such structures tethered to carbon materials

    DOE Patents [OSTI]

    Goel, Anish; Howard, Jack B.; Vander Sande, John B.

    2012-10-09

    The fullerenic structures include fullerenes having molecular weights less than that of C.sub.60 with the exception of C.sub.36 and fullerenes having molecular weights greater than C.sub.60. Examples include fullerenes C.sub.50, C.sub.58, C.sub.130, and C.sub.176. Fullerenic structure chemically bonded to a carbon surface is also disclosed along with a method for tethering fullerenes to a carbon material. The method includes adding functionalized fullerene to a liquid suspension containing carbon material, drying the suspension to produce a powder, and heat treating the powder.

  2. Fullerenic structures and such structures tethered to carbon materials

    DOE Patents [OSTI]

    Goel, Anish; Howard, Jack B.; Vander Sande, John B.

    2010-01-05

    The fullerenic structures include fullerenes having molecular weights less than that of C.sub.60 with the exception of C.sub.36 and fullerenes having molecular weights greater than C.sub.60. Examples include fullerenes C.sub.50, C.sub.58, C.sub.130, and C.sub.176. Fullerenic structure chemically bonded to a carbon surface is also disclosed along with a method for tethering fullerenes to a carbon material. The method includes adding functionalized fullerene to a liquid suspension containing carbon material, drying the suspension to produce a powder, and heat treating the powder.

  3. Sandia Energy - Phenomenological Modeling

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

    Phenomenological Modeling Home Stationary Power Nuclear Fuel Cycle Nuclear Energy Safety Technologies Phenomenological Modeling Phenomenological ModelingTara Camacho-Lopez2015-05-1...

  4. Spin structure functions of the neutron g{sub 1}{sup n}: SLAC...

    Office of Scientific and Technical Information (OSTI)

    0sup 1gsub 1sup n(x)dx, needed for testing quark-parton model and QCD sum rules. ... CENTER; STRUCTURE FUNCTIONS; SUM RULES Word Cloud More Like This Full Text ...

  5. Hypothetical AlF{sub 3} crystal structures

    SciTech Connect (OSTI)

    Le Bail, Armel . E-mail: alb@cristal.org; Calvayrac, Florent . E-mail: Florent.Calvayrac@univ-lemans.fr

    2006-10-15

    Applying a structure prediction computer programme (GRINSP=Geometrically Restrained INorganic Structure Prediction), the occurrence of 6-connected 3D networks was investigated, through AlF{sub 6} octahedra exclusive corner sharing. The five known AlF{sub 3} varieties were reproduced ({alpha}-, {beta}-, {eta}-, {kappa}- and {tau}-AlF{sub 3}) and seven hypothetical models were predicted. Among these still to be synthesized AlF{sub 3} phases, one can recognize two known structure t (TlCa{sub 2}Ta{sub 5}O{sub 15}, Ba{sub 4}CoTa{sub 10}O{sub 30}) and some easy to imagine intergrowths; however, a few others are completely unexpected, though simple. A comparison of the ab initio total energies of all the structures is provided, leading to the conclusion that the virtual models could well be viable. - Graphical abstract: Hypothetical AlF{sub 3} structure with a dense packing of corner-sharing AlF{sub 6} octahedra packed in tetrahedral blocks.

  6. Polarizability effects on the structure and dynamics of ionic liquids

    SciTech Connect (OSTI)

    Cavalcante, Ary de Oliveira; Ribeiro, Mauro C. C.; Skaf, Munir S.

    2014-04-14

    Polarization effects on the structure and dynamics of ionic liquids are investigated using molecular dynamics simulations. Four different ionic liquids were simulated, formed by the anions Cl{sup ?} and PF{sub 6}{sup ?}, treated as single fixed charge sites, and the 1-n-alkyl-3-methylimidazolium cations (1-ethyl and 1-butyl-), which are polarizable. The partial charge fluctuation of the cations is provided by the electronegativity equalization model (EEM) and a complete parameter set for the cations electronegativity (?) and hardness (J) is presented. Results obtained from a non-polarizable model for the cations are also reported for comparison. Relative to the fixed charged model, the equilibrium structure of the first solvation shell around the imidazolium cations shows that inclusion of EEM polarization forces brings cations closer to each other and that anions are preferentially distributed above and below the plane of the imidazolium ring. The polarizable model yields faster translational and reorientational dynamics than the fixed charges model in the rotational-diffusion regime. In this sense, the polarizable model dynamics is in better agreement with the experimental data.

  7. Correlation of Fukushima data with SSI models

    SciTech Connect (OSTI)

    Miller, C.A.; Costantino, C.J.; Philippacopoulos, A.J.

    1985-01-01

    The seismic response of nuclear power plant structures is often calculated using lumped parameter methods. A finite element model of the structure is coupled to the soil with a spring-dashpot system used to represent the interaction process. The parameters of the interaction model are based on analytic solutions to simple problems which are idealizations of the actual problem. The objective of this work is to compare predicted responses using the standard lumped parameter models with experimental data. Comparisons are made between response predictions based on lumped parameter models and measured data at the Fukushima Reactor Containment Building during a moderately large earthquake. These comparisons are shown to be good for fairly uniform soil systems. 6 refs., 4 figs.

  8. Statistical modeling support for calibration of a multiphysics model of subcooled boiling flows

    SciTech Connect (OSTI)

    Bui, A. V.; Dinh, N. T.; Nourgaliev, R. R.; Williams, B. J.

    2013-07-01

    Nuclear reactor system analyses rely on multiple complex models which describe the physics of reactor neutronics, thermal hydraulics, structural mechanics, coolant physico-chemistry, etc. Such coupled multiphysics models require extensive calibration and validation before they can be used in practical system safety study and/or design/technology optimization. This paper presents an application of statistical modeling and Bayesian inference in calibrating an example multiphysics model of subcooled boiling flows which is widely used in reactor thermal hydraulic analysis. The presence of complex coupling of physics in such a model together with the large number of model inputs, parameters and multidimensional outputs poses significant challenge to the model calibration method. However, the method proposed in this work is shown to be able to overcome these difficulties while allowing data (observation) uncertainty and model inadequacy to be taken into consideration. (authors)

  9. Chemical structure and dynamics. Annual report 1994

    SciTech Connect (OSTI)

    Colson, S.D.

    1995-07-01

    The Chemical Structure and Dynamics program was organized as a major component of Pacific Northwest Laboratory`s Environmental and Molecular Sciences Laboratory (EMSL), a state-of-the-art collaborative facility for studies of chemical structure and dynamics. Our program responds to the need for a fundamental, molecular-level understanding of chemistry at the wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces, and (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage. This research effort was initiated in 1989 and will continue to evolve over the next few years into a program of rigorous studies of fundamental molecular processes in model systems, such as well-characterized surfaces, single-component solutions, clusters, and biological molecules; and studies of complex systems found in the environment (multispecies, multiphase solutions; solid/liquid, liquid/liquid, and gas/surface interfaces; colloidal dispersions; ultrafine aerosols; and functioning biological systems). The success of this program will result in the achievement of a quantitative understanding of chemical reactions at interfaces, and more generally in condensed media, that is comparable to that currently available for gas-phase reactions. This understanding will form the basis for the development of a priori theories for predictions of macroscopic chemical behavior in condensed and heterogeneous media, adding significantly to the value of field-scale environmental models, the prediction of short- and long-term nuclear waste storage stabilities, and other problems related to the primary missions of the DOE.

  10. Spin structure in high energy processes: Proceedings

    SciTech Connect (OSTI)

    DePorcel, L.; Dunwoodie, C.

    1994-12-01

    This report contains papers as the following topics: Spin, Mass, and Symmetry; physics with polarized Z{sup 0}s; spin and precision electroweak physics; polarized electron sources; polarization phenomena in quantum chromodynamics; polarized lepton-nucleon scattering; polarized targets in high energy physics; spin dynamics in storage rings and linear accelerators; spin formalism and applications to new physics searches; precision electroweak physics at LEP; recent results on heavy flavor physics from LEP experiments using 1990--1992 data; precise measurement of the left-right cross section asymmetry in Z boson production by electron-positron collisions; preliminary results on heavy flavor physics at SLD; QCD tests with SLD and polarized beams; recent results from TRISTAN at KEK; recent B physics results from CLEO; searching for the H dibaryon at Brookhaven; recent results from the compton observatory; the spin structure of the deuteron; spin structure of the neutron ({sup 3}HE) and the Bjoerken sum rule; a consumer`s guide to lattice QCD results; top ten models constrained by b {yields} sy; a review of the Fermilab fixed target program; results from the D0 experiment; results from CDF at FNAL; quantum-mechanical suppression of bremsstrahlung; report from the ZEUS collaboration at HERA; physics from the first year of H1 at HERA, and hard diffraction. These papers have been cataloged separately elsewhere.

  11. Evidence for universal structure in galactic halos

    SciTech Connect (OSTI)

    Kinney, William H.; Sikivie, Pierre

    2000-04-15

    The late infall of dark matter onto a galaxy produces structure (such as caustics) in the distribution of dark matter in the halo. We argue that such structure is likely to occur generically on length scales proportional to l{approx}t{sub 0}v{sub rot}, where t{sub 0} is the age of the universe and v{sub rot} is the rotation velocity of the galaxy. A set of 32 extended galactic rotation curves is analyzed. For each curve, the radial coordinate is rescaled according to r{yields}r(tilde sign){identical_to}r(v{sub 0}/v{sub rot}), where we choose v{sub 0}=220 km/s. A linear fit to each rescaled rotation curve is subtracted, and the residuals are binned and averaged. The sample shows significant features near r(tilde sign)=40 kpc and r(tilde sign)=20 kpc. This is consistent with the predictions of the self-similar caustic ring model of galactic halos. (c) 2000 The American Physical Society.

  12. Quasicrystalline structures and uses thereof

    DOE Patents [OSTI]

    Steinhardt, Paul Joseph; Chaikin, Paul Michael; Man, Weining

    2013-08-13

    This invention relates generally to devices constructed from quasicrystalline heterostructures. In preferred embodiments, two or more dielectric materials are arranged in a two- or three-dimensional space in a lattice pattern having at least a five-fold symmetry axis and not a six-fold symmetry axis, such that the quasicrystalline heterostructure exhibits an energy band structure in the space, the band structure having corresponding symmetry, which symmetry is forbidden in crystals, and which band structure comprises a complete band gap. The constructed devices are adapted for manipulating, controlling, modulating, trapping, reflecting and otherwise directing waves including electromagnetic, sound, spin, and surface waves, for a pre-selected range of wavelengths propagating within or through the heterostructure in multiple directions.

  13. High temperature structural insulating material

    DOE Patents [OSTI]

    Chen, W.Y.

    1984-07-27

    A high temperature structural insulating material useful as a liner for cylinders of high temperature engines through the favorable combination of high service temperature (above about 800/sup 0/C), low thermal conductivity (below about 0.2 W/m/sup 0/C), and high compressive strength (above about 250 psi). The insulating material is produced by selecting hollow ceramic beads with a softening temperature above about 800/sup 0/C, a diameter within the range of 20-200 ..mu..m, and a wall thickness in the range of about 2 to 4 ..mu..m; compacting the beads and a compatible silicate binder composition under pressure and sintering conditions to provide the desired structural form with the structure having a closed-cell, compact array of bonded beads.

  14. High temperature structural insulating material

    DOE Patents [OSTI]

    Chen, Wayne Y.

    1987-01-01

    A high temperature structural insulating material useful as a liner for cylinders of high temperature engines through the favorable combination of high service temperature (above about 800.degree. C.), low thermal conductivity (below about 0.2 W/m.degree. C.), and high compressive strength (above about 250 psi). The insulating material is produced by selecting hollow ceramic beads with a softening temperature above about 800.degree. C., a diameter within the range of 20-200 .mu.m, and a wall thickness in the range of about 2-4 .mu.m; compacting the beads and a compatible silicate binder composition under pressure and sintering conditions to provide the desired structural form with the structure having a closed-cell, compact array of bonded beads.

  15. Thermographic inspection of massive structures

    SciTech Connect (OSTI)

    Renshaw, Jeremy B.; Guimaraes, Maria; Scott, David B.

    2014-02-18

    Nondestructive Evaluation of concrete structures is a growing concern for the nuclear industry as well as for many other industries. As critical concrete components continue to age, the ability to assess the health and suitability for continued service has become a key consideration. In some cases, repair of these structures is difficult and expensive, while replacement is prohibitively expensive or, in some cases, not feasible. Therefore, the ability to inspect these key assets is a primary concern, especially in the nuclear industry. Due to the large size of containment buildings, cooling towers, and other large concrete assets, the ability to rapidly inspect for defects of concern is very desirable. Thermographic inspection appears to have the required ability to rapidly inspect large structures to ascertain the location and size of many of the defects of concern. This ability was demonstrated by performing a thermographic inspection of a large concrete dam in 2 days.

  16. Collective network for computer structures

    DOE Patents [OSTI]

    Blumrich, Matthias A. (Ridgefield, CT); Coteus, Paul W. (Yorktown Heights, NY); Chen, Dong (Croton On Hudson, NY); Gara, Alan (Mount Kisco, NY); Giampapa, Mark E. (Irvington, NY); Heidelberger, Philip (Cortlandt Manor, NY); Hoenicke, Dirk (Ossining, NY); Takken, Todd E. (Brewster, NY); Steinmacher-Burow, Burkhard D. (Wernau, DE); Vranas, Pavlos M. (Bedford Hills, NY)

    2011-08-16

    A system and method for enabling high-speed, low-latency global collective communications among interconnected processing nodes. The global collective network optimally enables collective reduction operations to be performed during parallel algorithm operations executing in a computer structure having a plurality of the interconnected processing nodes. Router devices ate included that interconnect the nodes of the network via links to facilitate performance of low-latency global processing operations at nodes of the virtual network and class structures. The global collective network may be configured to provide global barrier and interrupt functionality in asynchronous or synchronized manner. When implemented in a massively-parallel supercomputing structure, the global collective network is physically and logically partitionable according to needs of a processing algorithm.

  17. I&C Modeling in SPAR Models

    SciTech Connect (OSTI)

    John A. Schroeder

    2012-06-01

    The Standardized Plant Analysis Risk (SPAR) models for the U.S. commercial nuclear power plants currently have very limited instrumentation and control (I&C) modeling [1]. Most of the I&C components in the operating plant SPAR models are related to the reactor protection system. This was identified as a finding during the industry peer review of SPAR models. While the Emergency Safeguard Features (ESF) actuation and control system was incorporated into the Peach Bottom Unit 2 SPAR model in a recent effort [2], various approaches to expend resources for detailed I&C modeling in other SPAR models are investigated.

  18. Conditional random fields for pattern recognition applied to structured data

    SciTech Connect (OSTI)

    Burr, Tom; Skurikhin, Alexei

    2015-07-14

    Pattern recognition uses measurements from an input domain, X, to predict their labels from an output domain, Y. Image analysis is one setting where one might want to infer whether a pixel patch contains an object that is “manmade” (such as a building) or “natural” (such as a tree). Suppose the label for a pixel patch is “manmade”; if the label for a nearby pixel patch is then more likely to be “manmade” there is structure in the output domain that can be exploited to improve pattern recognition performance. Modeling P(X) is difficult because features between parts of the model are often correlated. Therefore, conditional random fields (CRFs) model structured data using the conditional distribution P(Y|X = x), without specifying a model for P(X), and are well suited for applications with dependent features. This paper has two parts. First, we overview CRFs and their application to pattern recognition in structured problems. Our primary examples are image analysis applications in which there is dependence among samples (pixel patches) in the output domain. Second, we identify research topics and present numerical examples.

  19. Specifying structural constraints of architectural patterns in the ARCHERY language

    SciTech Connect (OSTI)

    Sanchez, Alejandro; Barbosa, Luis S.; Riesco, Daniel

    2015-03-10

    ARCHERY is an architectural description language for modelling and reasoning about distributed, heterogeneous and dynamically reconfigurable systems in terms of architectural patterns. The language supports the specification of architectures and their reconfiguration. This paper introduces a language extension for precisely describing the structural design decisions that pattern instances must respect in their (re)configurations. The extension is a propositional modal logic with recursion and nominals referencing components, i.e., a hybrid ”-calculus. Its expressiveness allows specifying safety and liveness constraints, as well as paths and cycles over structures. Refinements of classic architectural patterns are specified.

  20. Improved computer models support genetics research

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

    February » Simple computer models unravel genetic stress reactions in cells Simple computer models unravel genetic stress reactions in cells Integrated biological and computational methods provide insight into why genes are activated. February 8, 2013 When complete, these barriers will be a portion of the NMSSUP upgrade. This molecular structure depicts a yeast transfer ribonucleic acid (tRNA), which carries a single amino acid to the ribosome during protein construction. A combined

  1. Improved computer models support genetics research

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

    Simple computer models unravel genetic stress reactions in cells Simple computer models unravel genetic stress reactions in cells Integrated biological and computational methods provide insight into why genes are activated. February 8, 2013 When complete, these barriers will be a portion of the NMSSUP upgrade. This molecular structure depicts a yeast transfer ribonucleic acid (tRNA), which carries a single amino acid to the ribosome during protein construction. A combined experimental and

  2. Method and system for automated on-chip material and structural certification of MEMS devices

    DOE Patents [OSTI]

    Sinclair, Michael B.; DeBoer, Maarten P.; Smith, Norman F.; Jensen, Brian D.; Miller, Samuel L.

    2003-05-20

    A new approach toward MEMS quality control and materials characterization is provided by a combined test structure measurement and mechanical response modeling approach. Simple test structures are cofabricated with the MEMS devices being produced. These test structures are designed to isolate certain types of physical response, so that measurement of their behavior under applied stress can be easily interpreted as quality control and material properties information.

  3. Method of making diode structures

    DOE Patents [OSTI]

    Compaan, Alvin D.; Gupta, Akhlesh

    2006-11-28

    A method of making a diode structure includes the step of depositing a transparent electrode layer of any one or more of the group ZnO, ZnS and CdO onto a substrate layer, and depositing an active semiconductor junction having an n-type layer and a p-type layer onto the transparent electrode layer under process conditions that avoid substantial degradation of the electrode layer. A back electrode coating layer is applied to form a diode structure.

  4. Method for protein structure alignment

    DOE Patents [OSTI]

    Blankenbecler, Richard; Ohlsson, Mattias; Peterson, Carsten; Ringner, Markus

    2005-02-22

    This invention provides a method for protein structure alignment. More particularly, the present invention provides a method for identification, classification and prediction of protein structures. The present invention involves two key ingredients. First, an energy or cost function formulation of the problem simultaneously in terms of binary (Potts) assignment variables and real-valued atomic coordinates. Second, a minimization of the energy or cost function by an iterative method, where in each iteration (1) a mean field method is employed for the assignment variables and (2) exact rotation and/or translation of atomic coordinates is performed, weighted with the corresponding assignment variables.

  5. DNA attachment to support structures

    DOE Patents [OSTI]

    Balhorn, Rodney L. (Livermore, CA); Barry, Christopher H. (Fresno, CA)

    2002-01-01

    Microscopic beads or other structures are attached to nucleic acids (DNA) using a terminal transferase. The transferase adds labeled dideoxy nucleotide bases to the ends of linear strands of DNA. The labels, such as the antigens digoxigenin and biotin, bind to the antibody compounds or other appropriate complementary ligands, which are bound to the microscopic beads or other support structures. The method does not require the synthesis of a synthetic oligonucleotide probe. The method can be used to tag or label DNA even when the DNA has an unknown sequence, has blunt ends, or is a very large fragment (e.g., >500 kilobase pairs).

  6. computational-structural-mechanics-training

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

    Table of Contents Date Location Training Course: HyperMesh and HyperView April 12-14, 2011 Argonne TRACC Argonne, IL Introductory Course: Developing Compute-efficient, Quality Models with LS-PrePostÂź 3 on the TRACC Cluster October 21-22, 2010 Argonne TRACC West Chicago, IL Modeling and Simulation with LS-DYNAÂź: Insights into Modeling with a Goal of Providing Credible Predictive Simulations February 11-12, 2010 Argonne TRACC West Chicago, IL Introductory Course: Using LS-OPTÂź on the TRACC

  7. Palm: Easing the Burden of Analytical Performance Modeling

    SciTech Connect (OSTI)

    Tallent, Nathan R.; Hoisie, Adolfy

    2014-06-01

    Analytical (predictive) application performance models are critical for diagnosing performance-limiting resources, optimizing systems, and designing machines. Creating models, however, is difficult because they must be both accurate and concise. To ease the burden of performance modeling, we developed Palm, a modeling tool that combines top-down (human-provided) semantic insight with bottom-up static and dynamic analysis. To express insight, Palm defines a source code modeling annotation language. By coordinating models and source code, Palm's models are `first-class' and reproducible. Unlike prior work, Palm formally links models, functions, and measurements. As a result, Palm (a) uses functions to either abstract or express complexity (b) generates hierarchical models (representing an application's static and dynamic structure); and (c) automatically incorporates measurements to focus attention, represent constant behavior, and validate models. We discuss generating models for three different applications.

  8. Correlation Between Structure and Thermoelectric Properties of...

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

    Correlation Between Structure and Thermoelectric Properties of Bulk High Performance Materials for Energy Conversion Correlation Between Structure and Thermoelectric Properties of...

  9. Investigations of Interfacial Structure in Thermoelectric Tellurides...

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

    Interfacial Structure in Thermoelectric Tellurides Investigations of Interfacial Structure in Thermoelectric Tellurides Discusses examples of work on the investigation of atomic...

  10. Structural Interactions within Lithium Salt Solvates: Acyclic...

    Office of Scientific and Technical Information (OSTI)

    Structural Interactions within Lithium Salt Solvates: Acyclic Carbonates and Esters Citation Details In-Document Search Title: Structural Interactions within Lithium Salt Solvates: ...

  11. Structure Learning in Power Distribution Networks (Technical...

    Office of Scientific and Technical Information (OSTI)

    Structure Learning in Power Distribution Networks Citation Details In-Document Search Title: Structure Learning in Power Distribution Networks You are accessing a document from...

  12. Hybrid Rotaxanes: Interlocked Structures for Quantum Computing...

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

    Hybrid Rotaxanes: Interlocked Structures for Quantum Computing? Hybrid Rotaxanes: Interlocked Structures for Quantum Computing? Print Wednesday, 26 August 2009 00:00 Rotaxanes are...

  13. Challenges and opportunities for structural DNA nanotechnology

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

    Challenges and opportunities for structural DNA nanotechnology Authors: Pinheiro, A. V., Han, D., Shih, W. M., and Yan, H. Title: Challenges and opportunities for structural DNA...

  14. Solvate Structures and Computational/Spectroscopic Characterization...

    Office of Scientific and Technical Information (OSTI)

    Solvate Structures and ComputationalSpectroscopic Characterization of LiPF6 Electrolytes Citation Details In-Document Search Title: Solvate Structures and Computational...

  15. Solvate Structures and Computational/Spectroscopic Characterization...

    Office of Scientific and Technical Information (OSTI)

    Solvate Structures and ComputationalSpectroscopic Characterization of LiBF4 Electrolytes Citation Details In-Document Search Title: Solvate Structures and Computational...

  16. Brain Receptor Structures Key to Future Therapeutics

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

    Brain Receptor Structures Key to Future Therapeutics Brain Receptor Structures Key to Future Therapeutics Print Wednesday, 28 January 2015 00:00 With an aging population in ...

  17. Structure of Toxoplasma gondii fructose-1,6-bisphosphate aldolase

    SciTech Connect (OSTI)

    Boucher, Lauren E.; Bosch, Jürgen

    2014-08-29

    The structure of T. gondii fructose-1,6-bisphosphate aldolase, a glycolytic enzyme and structural component of the invasion machinery, was determined to a resolution of 2.0 Ć. The apicomplexan parasite Toxoplasma gondii must invade host cells to continue its lifecycle. It invades different cell types using an actomyosin motor that is connected to extracellular adhesins via the bridging protein fructose-1,6-@@bisphosphate aldolase. During invasion, aldolase serves in the role of a structural bridging protein, as opposed to its normal enzymatic role in the glycolysis pathway. Crystal structures of the homologous Plasmodium falciparum fructose-1,6-bisphosphate aldolase have been described previously. Here, T. gondii fructose-1,6-bisphosphate aldolase has been crystallized in space group P22{sub 1}2{sub 1}, with the biologically relevant tetramer in the asymmetric unit, and the structure has been determined via molecular replacement to a resolution of 2.0 Ć. An analysis of the quality of the model and of the differences between the four chains in the asymmetric unit and a comparison between the T. gondii and P. falciparum aldolase structures is presented.

  18. Mathematical models of cocurrent spray drying

    SciTech Connect (OSTI)

    Negiz, A.; Lagergren, E.S.; Cinar, A.

    1995-10-01

    A steady state mathematical model for a cocurrent spray dryer is developed. The model includes the mass, momentum, and energy balances for a single drying droplet as well as the total energy and mass balances of the drying medium. A log normal droplet size distribution is assumed to hold at the exit of the twin-fluid atomizer located at the top of the drying chamber. The discretization of this log normal distribution with a certain number of bins yields a system of nonlinear coupled first-order differential equations as a function of the axial distance of the drying chamber. This system of equations is used to compute the axial changes in droplet diameter, density, velocity, moisture, and temperature for the droplets at each representative bin. Furthermore, the distributions of important process parameters such as droplet moisture content, diameter, density, and temperature are also obtainable along the length of the chamber. On the basis of the developed model, a constrained nonlinear optimization problem is solved, where the exit particle moisture content is minimized with respect to the process inputs subjected to a fixed mean particle diameter at the chamber exit. Response surface studies based on empirical models are also performed to illustrate the effectiveness of these techniques in achieving the optimal solution when an a priori model is not available. The structure of empirical models obtained from the model is shown to be in agreement with the structure of the empirical models obtained from the experimental studies.

  19. 3-D Model for Deactivation & Decommissioning | Department of Energy

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

    -D Model for Deactivation & Decommissioning 3-D Model for Deactivation & Decommissioning The design and production of 3-D scale models that replicate the highly contaminated structures within the nuclear facility would provide a significant improvement in visualization of the work space, which would give managers and supervisors a more powerful tool for planning and communicating safety issues and work sequences to personnel executing the physical D&D tasks. PDF icon 3-D Model for

  20. Modeling fault-zone guided waves of microearthquakes in a geothermal...

    Open Energy Info (EERE)

    velocity structure have been estimated. It is suggested here that the identification and modeling of such guided waves is an effective tool to locate fracture-induced,...

  1. MeshMaker: Configurable Meshing Framework for Eco-Hydrology Models

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

    Nathan Collier; Jitendra Kumar

    2016-02-09

    MeshMaker is a Python-based framework for generation of high quality structured and unstructured grid computational meshes for Eco-Hydrological models.

  2. High temperature turbine engine structure

    DOE Patents [OSTI]

    Boyd, Gary L. (Tempe, AZ)

    1990-01-01

    A high temperature turbine engine includes a hybrid ceramic/metallic rotor member having ceramic/metal joint structure. The disclosed joint is able to endure higher temperatures than previously possible, and aids in controlling heat transfer in the rotor member.

  3. High temperature turbine engine structure

    DOE Patents [OSTI]

    Boyd, Gary L. (Tempe, AZ)

    1991-01-01

    A high temperature turbine engine includes a rotor portion having axially stacked adjacent ceramic rotor parts. A ceramic/ceramic joint structure transmits torque between the rotor parts while maintaining coaxial alignment and axially spaced mutually parallel relation thereof despite thermal and centrifugal cycling.

  4. Corrugated Membrane Fuel Cell Structures

    SciTech Connect (OSTI)

    Grot, Stephen President, Ion Power Inc.

    2013-09-30

    One of the most challenging aspects of traditional PEM fuel cell stacks is the difficulty achieving the platinum catalyst utilization target of 0.2 gPt/kWe set forth by the DOE. Good catalyst utilization can be achieved with state-of-the-art catalyst coated membranes (CCM) when low catalyst loadings (<0.3 mg/cm2) are used at a low current. However, when low platinum loadings are used, the peak power density is lower than conventional loadings, requiring a larger total active area and a larger bipolar plate. This results in a lower overall stack power density not meeting the DOE target. By corrugating the fuel cell membrane electrode structure, Ion Power?s goal is to realize both the Pt utilization targets as well as the power density targets of the DOE. This will be achieved by demonstrating a fuel cell single cell (50 cm2) with a twofold increase in the membrane active area over the geometric area of the cell by corrugating the MEA structure. The corrugating structure must be able to demonstrate the target properties of < 10 mOhm-cm2 electrical resistance at > 20 psi compressive strength over the active area, in combination with offering at least 80% of power density that can be achieved by using the same MEA in a flat plate structure. Corrugated membrane fuel cell structures also have the potential to meet DOE power density targets by essentially packaging more membrane area into the same fuel cell volume as compared to conventional stack constructions.

  5. Electronic structure of superconductivity refined

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

    667-7000 LOS ALAMOS, New Mexico, July 10, 2008- A team of physicists, including Neil Harrison and Charles Mielke from Los Alamos National Laboratory, propose a new model that...

  6. Model Specification for LED Roadway Luminaires, V2.0

    Broader source: Energy.gov [DOE]

    Version 2.0 of the Model Specification for LED Roadway Luminaires is now available. Changes are substantial and include streamlined structure and formatting, new diagrams, updated references, and leveraging of LED Lighting FactsÂź program guidance.

  7. Structural Health Monitoring for Impact Damage in Composite Structures.

    SciTech Connect (OSTI)

    Roach, Dennis P.; Raymond Bond; Doug Adams

    2014-08-01

    Composite structures are increasing in prevalence throughout the aerospace, wind, defense, and transportation industries, but the many advantages of these materials come with unique challenges, particularly in inspecting and repairing these structures. Because composites of- ten undergo sub-surface damage mechanisms which compromise the structure without a clear visual indication, inspection of these components is critical to safely deploying composite re- placements to traditionally metallic structures. Impact damage to composites presents one of the most signi fi cant challenges because the area which is vulnerable to impact damage is generally large and sometimes very dif fi cult to access. This work seeks to further evolve iden- ti fi cation technology by developing a system which can detect the impact load location and magnitude in real time, while giving an assessment of the con fi dence in that estimate. Fur- thermore, we identify ways by which impact damage could be more effectively identi fi ed by leveraging impact load identi fi cation information to better characterize damage. The impact load identi fi cation algorithm was applied to a commercial scale wind turbine blade, and results show the capability to detect impact magnitude and location using a single accelerometer, re- gardless of sensor location. A technique for better evaluating the uncertainty of the impact estimates was developed by quantifying how well the impact force estimate meets the assump- tions underlying the force estimation technique. This uncertainty quanti fi cation technique was found to reduce the 95% con fi dence interval by more than a factor of two for impact force estimates showing the least uncertainty, and widening the 95% con fi dence interval by a fac- tor of two for the most uncertain force estimates, avoiding the possibility of understating the uncertainty associated with these estimates. Linear vibration based damage detection tech- niques were investigated in the context of structural stiffness reductions and impact damage. A method by which the sensitivity to damage could be increased for simple structures was presented, and the challenges of applying that technique to a more complex structure were identi fi ed. The structural dynamic changes in a weak adhesive bond were investigated, and the results showed promise for identifying weak bonds that show little or no static reduction in stiffness. To address these challenges in identifying highly localized impact damage, the possi- bility of detecting damage through nonlinear dynamic characteristics was also identi fi ed, with a proposed technique which would leverage impact location estimates to enable the detection of impact damage. This nonlinear damage identi fi cation concept was evaluated on a composite panel with a substructure disbond, and the results showed that the nonlinear dynamics at the damage site could be observed without a baseline healthy reference. By further developing impact load identi fi cation technology and combining load and damage estimation techniques into an integrated solution, the challenges associated with impact detection in composite struc- tures can be effectively solved, thereby reducing costs, improving safety, and enhancing the operational readiness and availability of high value assets.

  8. Summary report of working group 3: High gradient and laser-structure based acceleration

    SciTech Connect (OSTI)

    Solyak, N.; Cowan, B.M.; /Tech-X, Boulder

    2010-01-01

    The charge for the working group on high gradient and laser-structure based acceleration was to assess the current challenges involved in developing an advanced accelerator based on electromagnetic structures, and survey state-of-the-art methods to address those challenges. The topics of more than 50 presentations in the working group covered a very broad range of issues, from ideas, theoretical models and simulations, to design and manufacturing of accelerating structures and, finally, experimental results on obtaining extremely high accelerating gradients in structures from conventional microwave frequency range up to THz and laser frequencies. Workshop discussion topics included advances in the understanding of the physics of breakdown and other phenomena, limiting high gradient performance of accelerating structures. New results presented in this workshop demonstrated significant progress in the fields of conventional vacuum structure-based acceleration, dielectric wakefield acceleration, and laser-structure acceleration.

  9. Reformulated Gasoline Complex Model

    Gasoline and Diesel Fuel Update (EIA)

    Refiners Switch to Reformulated Gasoline Complex Model Contents * Summary * Introduction o Table 1. Comparison of Simple Model and Complex Model RFG Per Gallon Requirements * Statutory, Individual Refinery, and Compliance Baselines o Table 2. Statutory Baseline Fuel Compositions * Simple Model * Complex Model o Table 3. Complex Model Variables * Endnotes Related EIA Short-Term Forecast Analysis Products * RFG Simple and Complex Model Spreadsheets * Areas Particpating in the Reformulated Gasoline

  10. 3D Modeling Engine Representation Summary Report

    SciTech Connect (OSTI)

    Steven Prescott; Ramprasad Sampath; Curtis Smith; Timothy Yang

    2014-09-01

    Computers have been used for 3D modeling and simulation, but only recently have computational resources been able to give realistic results in a reasonable time frame for large complex models. This summary report addressed the methods, techniques, and resources used to develop a 3D modeling engine to represent risk analysis simulation for advanced small modular reactor structures and components. The simulations done for this evaluation were focused on external events, specifically tsunami floods, for a hypothetical nuclear power facility on a coastline.

  11. Description of the stand-damage model: Part of the gypsy moth life system model. Forest Service general technical report (Final)

    SciTech Connect (OSTI)

    Colbert, J.J.; Sheehan, K.A.

    1995-08-16

    This document describes the structure, organization, and mathematical formulations for the Stand-Damage Model and the Biological basis for these formulations. Growth, mortality, and regeneration are modeled along with the effects of user-prescribed defoliation and stand-management actions. The appendices provide a full description of the logic and mathematics in the form of code listings, structure charts, and files.

  12. Modeling Anti-HIV Activity of HEPT Derivatives Revisited. Multiregression Models Are Not Inferior Ones

    SciTech Connect (OSTI)

    Basic, Ivan; Nadramija, Damir; Flajslik, Mario; Amic, Dragan; Lucic, Bono

    2007-12-26

    Several quantitative structure-activity studies for this data set containing 107 HEPT derivatives have been performed since 1997, using the same set of molecules by (more or less) different classes of molecular descriptors. Multivariate Regression (MR) and Artificial Neural Network (ANN) models were developed and in each study the authors concluded that ANN models are superior to MR ones. We re-calculated multivariate regression models for this set of molecules using the same set of descriptors, and compared our results with the previous ones. Two main reasons for overestimation of the quality of the ANN models in previous studies comparing with MR models are: (1) wrong calculation of leave-one-out (LOO) cross-validated (CV) correlation coefficient for MR models in Luco et al., J. Chem. Inf. Comput. Sci. 37 392-401 (1997), and (2) incorrect estimation/interpretation of leave-one-out (LOO) cross-validated and predictive performance and power of ANN models. More precise and fairer comparison of fit and LOO CV statistical parameters shows that MR models are more stable. In addition, MR models are much simpler than ANN ones. For real testing the predictive performance of both classes of models we need more HEPT derivatives, because all ANN models that presented results for external set of molecules used experimental values in optimization of modeling procedure and model parameters.

  13. Methodology for characterizing modeling and discretization uncertainties in computational simulation

    SciTech Connect (OSTI)

    ALVIN,KENNETH F.; OBERKAMPF,WILLIAM L.; RUTHERFORD,BRIAN M.; DIEGERT,KATHLEEN V.

    2000-03-01

    This research effort focuses on methodology for quantifying the effects of model uncertainty and discretization error on computational modeling and simulation. The work is directed towards developing methodologies which treat model form assumptions within an overall framework for uncertainty quantification, for the purpose of developing estimates of total prediction uncertainty. The present effort consists of work in three areas: framework development for sources of uncertainty and error in the modeling and simulation process which impact model structure; model uncertainty assessment and propagation through Bayesian inference methods; and discretization error estimation within the context of non-deterministic analysis.

  14. Unified spin gauge model and the top quark mass

    SciTech Connect (OSTI)

    Chisholm, J.S.R.; Farwell, R.S.

    1995-10-01

    Spin gauge models use a real Clifford algebraic structure R{sub p,q} associated with a real manifold of dimension p + q to describe the fundamental interactions of elementary particles. This review provides a comparison between those models and the standard model, indicating their similarities and differences. By contrast with the standard model, the spin gauge model based on R{sub 3,8} generates intermediate boson mass terms without the need to use the Higgs-Kibble mechanism and produces a precise prediction for the mass of the top quark. The potential of this model to account for exactly three families of fermions is considered.

  15. Embedded high-contrast distributed grating structures

    DOE Patents [OSTI]

    Zubrzycki, Walter J. (Albuquerque, NM); Vawter, Gregory A. (Albuquerque, NM); Allerman, Andrew A. (Albuquerque, NM)

    2002-01-01

    A new class of fabrication methods for embedded distributed grating structures is claimed, together with optical devices which include such structures. These new methods are the only known approach to making defect-free high-dielectric contrast grating structures, which are smaller and more efficient than are conventional grating structures.

  16. Investigations of Interfacial Structure in Thermoelectric Tellurides

    Broader source: Energy.gov [DOE]

    Discusses examples of work on the investigation of atomic structure of interfaces in thermoelectric tellurides

  17. Method and apparatus for synthesizing filamentary structures

    DOE Patents [OSTI]

    Height, Murray J. (Somerville, MA); Howard, Jack B. (Winchester, MA); Vandersande, John B. (Newbury, MA)

    2008-02-26

    Method and apparatus for producing filamentary structures. The structures include single-walled nanotubes. The method includes combusting hydrocarbon fuel and oxygen to establish a non-sooting flame and providing an unsupported catalyst to synthesize the filamentary structure in a post-flame region of the flame. Residence time is selected to favor filamentary structure growth.

  18. Modeling Temporal Behavior in Large Networks: A Dynamic Mixed-Membership Model

    SciTech Connect (OSTI)

    Rossi, R; Gallagher, B; Neville, J; Henderson, K

    2011-11-11

    Given a large time-evolving network, how can we model and characterize the temporal behaviors of individual nodes (and network states)? How can we model the behavioral transition patterns of nodes? We propose a temporal behavior model that captures the 'roles' of nodes in the graph and how they evolve over time. The proposed dynamic behavioral mixed-membership model (DBMM) is scalable, fully automatic (no user-defined parameters), non-parametric/data-driven (no specific functional form or parameterization), interpretable (identifies explainable patterns), and flexible (applicable to dynamic and streaming networks). Moreover, the interpretable behavioral roles are generalizable, computationally efficient, and natively supports attributes. We applied our model for (a) identifying patterns and trends of nodes and network states based on the temporal behavior, (b) predicting future structural changes, and (c) detecting unusual temporal behavior transitions. We use eight large real-world datasets from different time-evolving settings (dynamic and streaming). In particular, we model the evolving mixed-memberships and the corresponding behavioral transitions of Twitter, Facebook, IP-Traces, Email (University), Internet AS, Enron, Reality, and IMDB. The experiments demonstrate the scalability, flexibility, and effectiveness of our model for identifying interesting patterns, detecting unusual structural transitions, and predicting the future structural changes of the network and individual nodes.

  19. Process to make structured particles

    DOE Patents [OSTI]

    Knapp, Angela Michelle; Richard, Monique N; Luhrs, Claudia; Blada, Timothy; Phillips, Jonathan

    2014-02-04

    Disclosed is a process for making a composite material that contains structured particles. The process includes providing a first precursor in the form of a dry precursor powder, a precursor liquid, a precursor vapor of a liquid and/or a precursor gas. The process also includes providing a plasma that has a high field zone and passing the first precursor through the high field zone of the plasma. As the first precursor passes through the high field zone of the plasma, at least part of the first precursor is decomposed. An aerosol having a second precursor is provided downstream of the high field zone of the plasma and the decomposed first material is allowed to condense onto the second precursor to from structured particles.

  20. Nanowire structures and electrical devices

    DOE Patents [OSTI]

    Bezryadin, Alexey (Champaign, IL); Remeika, Mikas (Urbana, IL)

    2010-07-06

    The present invention provides structures and devices comprising conductive segments and conductance constricting segments of a nanowire, such as metallic, superconducting or semiconducting nanowire. The present invention provides structures and devices comprising conductive nanowire segments and conductance constricting nanowire segments having accurately selected phases including crystalline and amorphous states, compositions, morphologies and physical dimensions, including selected cross sectional dimensions, shapes and lengths along the length of a nanowire. Further, the present invention provides methods of processing nanowires capable of patterning a nanowire to form a plurality of conductance constricting segments having selected positions along the length of a nanowire, including conductance constricting segments having reduced cross sectional dimensions and conductance constricting segments comprising one or more insulating materials such as metal oxides.

  1. Multifunctional hyper-structured molecules

    SciTech Connect (OSTI)

    Wada, T.; Zhang, Y.; Aoyama, T.; Kubo, Y.; Sasabe, H.

    1998-07-01

    To fill the gap between molecular design and the architecture of three-dimensional functional structures, the authors propose novel hyper-structured molecules (HSMs) based on well-defined and topologically controlled molecular systems. To this end they have developed carbazole dendrimers, trimers, cyclic oligomers and chromogenic calix[4]arenes as HSMs. Photorefractivity was selected as the primary target function of these HSMs. Oligomers developed in their laboratory exhibit intrinsic photocarrier generation, transport, electro-optic, film-forming and poling properties. These multifunctional properties allow us to demonstrate optical image processing using optical phase conjugation. The topological shapes of indoaniline-derived calix[4]arenes were studied by hyper-Rayleigh scattering. The two indoaniline moieties in calix[4]arene derivatives were pre-aligned so as to enhance the net molecular hyperpolarizability. Besides dendric oligomers, cyclic oligomers can be used as a molecular platform which allows molecular level tuning of shape, size and topology for superior opto-electronic functions.

  2. LANL PDMLink Product Structure Implementation

    SciTech Connect (OSTI)

    Scully, Christopher J.

    2012-08-29

    Over the past 2 and a half years LANL has done both functionality exploration as well as production implementations of PDMLink Product Structure to control the configuration of many of the LANL Design Agency Products. Based on this experience LANL has been recommending for over a year that future product structure implementation in PDMLink do not use the two digit suffix in the number field of enterprise parts (or WTParts). The suffix will be part of one of the attributes for Part Number. Per the TBP's the two digit suffix represents a change in form, fit, or function in a part or a change in the production agency or a number of other conditions. It also denotes backward compatibility with earlier suffixed parts (see TBP 402 section 3.1).

  3. Collective network for computer structures

    DOE Patents [OSTI]

    Blumrich, Matthias A; Coteus, Paul W; Chen, Dong; Gara, Alan; Giampapa, Mark E; Heidelberger, Philip; Hoenicke, Dirk; Takken, Todd E; Steinmacher-Burow, Burkhard D; Vranas, Pavlos M

    2014-01-07

    A system and method for enabling high-speed, low-latency global collective communications among interconnected processing nodes. The global collective network optimally enables collective reduction operations to be performed during parallel algorithm operations executing in a computer structure having a plurality of the interconnected processing nodes. Router devices are included that interconnect the nodes of the network via links to facilitate performance of low-latency global processing operations at nodes of the virtual network. The global collective network may be configured to provide global barrier and interrupt functionality in asynchronous or synchronized manner. When implemented in a massively-parallel supercomputing structure, the global collective network is physically and logically partitionable according to the needs of a processing algorithm.

  4. EINSTEIN'S SIGNATURE IN COSMOLOGICAL LARGE-SCALE STRUCTURE

    SciTech Connect (OSTI)

    Bruni, Marco; Hidalgo, Juan Carlos; Wands, David

    2014-10-10

    We show how the nonlinearity of general relativity generates a characteristic nonGaussian signal in cosmological large-scale structure that we calculate at all perturbative orders in a large-scale limit. Newtonian gravity and general relativity provide complementary theoretical frameworks for modeling large-scale structure in ?CDM cosmology; a relativistic approach is essential to determine initial conditions, which can then be used in Newtonian simulations studying the nonlinear evolution of the matter density. Most inflationary models in the very early universe predict an almost Gaussian distribution for the primordial metric perturbation, ?. However, we argue that it is the Ricci curvature of comoving-orthogonal spatial hypersurfaces, R, that drives structure formation at large scales. We show how the nonlinear relation between the spatial curvature, R, and the metric perturbation, ?, translates into a specific nonGaussian contribution to the initial comoving matter density that we calculate for the simple case of an initially Gaussian ?. Our analysis shows the nonlinear signature of Einstein's gravity in large-scale structure.

  5. 3D Structures of Biomolecules

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

    John Miao and Keith Hodgson Protein crystallography can routinely determine the 3D structure of protein molecules at near atomic or atomic resolution. The bottleneck of this methodology is to obtain sizable and good quality protein crystals. Overcoming the crystallization difficulty requires the development of the new methodologies. One approach is to use NMR to image protein molecules in solvent. However, it is only applicable primarily to macromolecules in the lower molecular weight range.

  6. Lithographically defined microporous carbon structures

    DOE Patents [OSTI]

    Burckel, David Bruce; Washburn, Cody M.; Polsky, Ronen; Brozik, Susan M.; Wheeler, David R.

    2013-01-08

    A lithographic method is used to fabricate porous carbon structures that can provide electrochemical electrodes having high surface area with uniform and controllable dimensions, providing enormous flexibility to tailor the electrodes toward specific applications. Metal nanoparticles deposited on the surface of the porous carbon electrodes exhibit ultra small dimensions with uniform size distribution. The resulting electrodes are rugged, electrically conductive and show excellent electrochemical behavior.

  7. GUI for Structural Mechanics Codes

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

    Development of GUI for Structural Mechanics Codes The TRACC Cluster gives its users a lot of flexibility when it comes to requesting software version of LS-DYNA and computational resources for submitted jobs. To fully utilize that flexibility, users need to get familiar with on-line documentation of all the installed releases of different software and modules on the cluster. As on other LINUX based HPC systems, the submission and controlling of LS-DYNA is done through text commands. Especially

  8. Glass Furnace Model Version 2

    Energy Science and Technology Software Center (OSTI)

    2003-05-06

    GFM2.0 is a derivative of the GFM code with substantially altered and enhanced capabilities. Like its predecessor, it is a fully three-dimensional, furnace simulation model that provides a more accurate representation of the entire furnace, and specifically, the glass melting process, by coupling the combustion space directly to the glass batch and glass melt via rigorous radiation heat transport models for both the combustion space and the glass melt. No assumptions are made with regardmore » to interfacial parameters of heat, flux, temperature distribution, and batch coverage as must be done using other applicable codes available. These critical parameters are calculated. GFM2.0 contains a processor structured to facilitate use of the code, including the entry of teh furnace geometry and operating conditions, the execution of the program, and display of the computational results. Furnace simulations can therefore be created in a straightforward manner.« less

  9. Modeling Incoherent Electron Cloud Effects

    SciTech Connect (OSTI)

    Vay, Jean-Luc; Benedetto, E.; Fischer, W.; Franchetti, G.; Ohmi, K.; Schulte, D.; Sonnad, K.; Tomas, R.; Vay, J.-L.; Zimmermann, F.; Rumolo, G.; Pivi, M.; Raubenheimer, T.

    2007-06-18

    Incoherent electron effects could seriously limit the beam lifetime in proton or ion storage rings, such as LHC, SPS, or RHIC, or blow up the vertical emittance of positron beams, e.g., at the B factories or in linear-collider damping rings. Different approaches to modeling these effects each have their own merits and drawbacks. We describe several simulation codes which simplify the descriptions of the beam-electron interaction and of the accelerator structure in various different ways, and present results for a toy model of the SPS. In addition, we present evidence that for positron beams the interplay of incoherent electron-cloud effects and synchrotron radiation can lead to a significant increase in vertical equilibrium emittance. The magnitude of a few incoherent e+e- scattering processes is also estimated. Options for future code development are reviewed.

  10. Fingerprints of anomalous primordial Universe on the abundance of large scale structures

    SciTech Connect (OSTI)

    Baghram, Shant; Abolhasani, Ali Akbar; Firouzjahi, Hassan; Namjoo, Mohammad Hossein E-mail: abolhasani@ipm.ir E-mail: MohammadHossein.Namjoo@utdallas.edu

    2014-12-01

    We study the predictions of anomalous inflationary models on the abundance of structures in large scale structure observations. The anomalous features encoded in primordial curvature perturbation power spectrum are (a): localized feature in momentum space, (b): hemispherical asymmetry and (c): statistical anisotropies. We present a model-independent expression relating the number density of structures to the changes in the matter density variance. Models with localized feature can alleviate the tension between observations and numerical simulations of cold dark matter structures on galactic scales as a possible solution to the missing satellite problem. In models with hemispherical asymmetry we show that the abundance of structures becomes asymmetric depending on the direction of observation to sky. In addition, we study the effects of scale-dependent dipole amplitude on the abundance of structures. Using the quasars data and adopting the power-law scaling k{sup n{sub A}-1} for the amplitude of dipole we find the upper bound n{sub A} < 0.6 for the spectral index of the dipole asymmetry. In all cases there is a critical mass scale M{sub c} in which for M M{sub c}) the enhancement in variance induced from anomalous feature decreases (increases) the abundance of dark matter structures in Universe.

  11. In silico modeling to predict drug-induced phospholipidosis

    SciTech Connect (OSTI)

    Choi, Sydney S.; Kim, Jae S.; Valerio, Luis G. Sadrieh, Nakissa

    2013-06-01

    Drug-induced phospholipidosis (DIPL) is a preclinical finding during pharmaceutical drug development that has implications on the course of drug development and regulatory safety review. A principal characteristic of drugs inducing DIPL is known to be a cationic amphiphilic structure. This provides evidence for a structure-based explanation and opportunity to analyze properties and structures of drugs with the histopathologic findings for DIPL. In previous work from the FDA, in silico quantitative structure–activity relationship (QSAR) modeling using machine learning approaches has shown promise with a large dataset of drugs but included unconfirmed data as well. In this study, we report the construction and validation of a battery of complementary in silico QSAR models using the FDA's updated database on phospholipidosis, new algorithms and predictive technologies, and in particular, we address high performance with a high-confidence dataset. The results of our modeling for DIPL include rigorous external validation tests showing 80–81% concordance. Furthermore, the predictive performance characteristics include models with high sensitivity and specificity, in most cases above ? 80% leading to desired high negative and positive predictivity. These models are intended to be utilized for regulatory toxicology applied science needs in screening new drugs for DIPL. - Highlights: • New in silico models for predicting drug-induced phospholipidosis (DIPL) are described. • The training set data in the models is derived from the FDA's phospholipidosis database. • We find excellent predictivity values of the models based on external validation. • The models can support drug screening and regulatory decision-making on DIPL.

  12. The National Energy Modeling System: An overview

    SciTech Connect (OSTI)

    Not Available

    1994-05-01

    The National Energy Modeling System (NEMS) is a computer-based, energy-economy modeling system of US energy markets for the midterm period of 1990 to 2010. NEMS projects the production, imports, conversion, consumption, and prices of energy, subject to assumptions on macroeconomic and financial factors, world energy markets, resource availability and costs, behavioral and technological choice criteria, cost and performance characteristics of energy technologies, and demographics. This report presents an overview of the structure and methodology of NEMS and each of its components. The first chapter provides a description of the design and objectives of the system. The second chapter describes the modeling structure. The remainder of the report summarizes the methodology and scope of the component modules of NEMS. The model descriptions are intended for readers familiar with terminology from economics, operations research, and energy modeling. Additional background on the development of the system is provided in Appendix A of this report, which describes the EIA modeling systems that preceded NEMS. More detailed model documentation reports for all the NEMS modules are also available from EIA.

  13. Conditional random fields for pattern recognition applied to structured data

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

    Burr, Tom; Skurikhin, Alexei

    2015-07-14

    Pattern recognition uses measurements from an input domain, X, to predict their labels from an output domain, Y. Image analysis is one setting where one might want to infer whether a pixel patch contains an object that is “manmade” (such as a building) or “natural” (such as a tree). Suppose the label for a pixel patch is “manmade”; if the label for a nearby pixel patch is then more likely to be “manmade” there is structure in the output domain that can be exploited to improve pattern recognition performance. Modeling P(X) is difficult because features between parts of the modelmore » are often correlated. Therefore, conditional random fields (CRFs) model structured data using the conditional distribution P(Y|X = x), without specifying a model for P(X), and are well suited for applications with dependent features. This paper has two parts. First, we overview CRFs and their application to pattern recognition in structured problems. Our primary examples are image analysis applications in which there is dependence among samples (pixel patches) in the output domain. Second, we identify research topics and present numerical examples.« less

  14. Coupled and extended quintessence: Theoretical differences and structure formation

    SciTech Connect (OSTI)

    Pettorino, Valeria [Institut fuer Theoretische Physik, Universitaet Heidelberg, Philosophenweg 16, D-69120 Heidelberg (Germany); Baccigalupi, Carlo [SISSA/ISAS, Via Beirut 4, I-34014 Trieste, and INFN, Sezione di Trieste, Via Valerio 2, I-34127 Trieste (Italy)

    2008-05-15

    The case of a coupling between dark energy and matter [coupled quintessence (CQ)] or gravity [extended quintessence (EQ)] has recently attracted a deep interest and has been widely investigated both in the Einstein and in the Jordan frames (EF, JF), within scalar-tensor theories. Focusing on the simplest models proposed so far, in this paper we study the relation existing between the two scenarios, isolating the Weyl scaling which allows one to express them in the EF and JF. Moreover, we perform a comparative study of the behavior of linear perturbations in both scenarios, which turn out to behave in a markedly different way. In particular, while the clustering is enhanced in the considered CQ models with respect to the corresponding quintessence ones where the coupling is absent and to the ordinary cosmologies with a cosmological constant and cold dark matter ({lambda}CDM), structures in EQ models may grow slower. This is likely to have direct consequences on the inner properties of nonlinear structures, like cluster concentration, as well as on the weak lensing shear on large scales. Finally, we specialize our study for interfacing linear dynamics and N-body simulations in these cosmologies, giving a recipe for the corrections to be included in N-body codes in order to take into account the modifications to the expansion rate, growth of structures, and strength of gravity.

  15. Heat pipe wick with structural enhancement

    DOE Patents [OSTI]

    Andraka, Charles E.; Adkins, Douglas R.; Moreno, James B.; Rawlinson, K. Scott; Showalter, Steven K.; Moss, Timothy A.

    2003-11-18

    Heat pipe wick structure wherein a stout sheet of perforated material overlays a high performance wick material such as stainless steel felt affixed to a substrate. The inventive structure provides a good flow path for working fluid while maintaining durability and structural stability independent of the structure (or lack of structure) associated with the wick material. In one described embodiment, a wick of randomly laid .about.8 micron thickness stainless steel fibers is sintered to a metal substrate and a perforated metal overlay.

  16. Solar Heat-Pipe Receiver Wick Modeling

    SciTech Connect (OSTI)

    Andraka, C.E.

    1998-12-21

    Stirling-cycle engines have been identified as a promising technology for the conversion of concentrated solar energy into usable electrical power. In previous experimented work, we have demonstrated that a heat pipe receiver can significantly improve system performance-over a directly-illuminated heater head. The design and operating conditions of a heat pipe receiver differ significantly from typical laboratory heat pipes. New wick structures have been developed to exploit the characteristics of the solar generation system. Typically, these wick structures allow vapor generation within the wick. Conventional heat pipe models do not handle this enhancement yet it can more than double the performance of the wick. In this study, I develop a steady-state model of a boiling-enhanced wick for a solar heat pipe receiver. The model is used for design-point calculations and is written in FORTRAN90. Some limited comparisons have been made with actual test data.

  17. Overview of the Biomass Scenario Model

    SciTech Connect (OSTI)

    Peterson, Steve

    2015-09-01

    This report describes the structure of the October 2012 version of the Biomass Scenario Model (BSM) in considerable detail, oriented towards readers with a background or interest in the underlying modeling structures. Readers seeking a less-detailed summary of the BSM may refer to Peterson (2013). BSM aims to provide a framework for exploring the potential contribution of biofuel technologies to the transportation energy supply for the United States over the next several decades. The model has evolved significantly from the prototype developed as part of the Role of Biomass in America" tm s Energy Future (RBAEF) project. BSM represents the supply chain surrounding conversion pathways for multiple fuel products, including ethanol, butanol, and infrastructure-compatible biofuels such as diesel, jet fuel, and gasoline.

  18. Electric Industry Structure and Regulatory Responses in a High Distributed Energy Resources Future

    SciTech Connect (OSTI)

    Corneli, Steve; Kihm, Steve; Schwartz, Lisa

    2015-11-01

    The emergence of distributed energy resources (DERs) that can generate, manage and store energy on the customer side of the electric meter is widely recognized as a transformative force in the power sector. This report focuses on two key aspects of that transformation: structural changes in the electric industry and related changes in business organization and regulation that are likely to result from them. Both industry structure and regulation are inextricably linked. History shows that the regulation of the power sector has responded primarily to innovation in technologies and business models that created significant structural changes in the sector’s cost and organizational structure.

  19. Covering complete proteomes with X-ray structures: a current snapshot

    SciTech Connect (OSTI)

    Mizianty, Marcin J.; Fan, Xiao; Yan, Jing; Chalmers, Eric; Woloschuk, Christopher; Joachimiak, Andrzej; Kurgan, Lukasz

    2014-11-01

    The current and the attainable coverage by X-ray structures of proteins and their functions on the scale of the ‘protein universe’ are estimated. A detailed analysis of the coverage across nearly 2000 proteomes from all superkingdoms of life and functional annotations is performed, with particular focus on the human proteome and the family of GPCR proteins. Structural genomics programs have developed and applied structure-determination pipelines to a wide range of protein targets, facilitating the visualization of macromolecular interactions and the understanding of their molecular and biochemical functions. The fundamental question of whether three-dimensional structures of all proteins and all functional annotations can be determined using X-ray crystallography is investigated. A first-of-its-kind large-scale analysis of crystallization propensity for all proteins encoded in 1953 fully sequenced genomes was performed. It is shown that current X-ray crystallographic knowhow combined with homology modeling can provide structures for 25% of modeling families (protein clusters for which structural models can be obtained through homology modeling), with at least one structural model produced for each Gene Ontology functional annotation. The coverage varies between superkingdoms, with 19% for eukaryotes, 35% for bacteria and 49% for archaea, and with those of viruses following the coverage values of their hosts. It is shown that the crystallization propensities of proteomes from the taxonomic superkingdoms are distinct. The use of knowledge-based target selection is shown to substantially increase the ability to produce X-ray structures. It is demonstrated that the human proteome has one of the highest attainable coverage values among eukaryotes, and GPCR membrane proteins suitable for X-ray structure determination were determined.

  20. Annual Report 1998: Chemical Structure and Dynamics

    SciTech Connect (OSTI)

    SD Colson; RS McDowell

    1999-05-10

    The Chemical Structure and Dynamics (CS&D) program is a major component of the William R. Wiley Environmental Molecular Sciences Labo- ratory (EMSL), developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of- the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interracial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in envi- ronmental chemistry and in nuclear waste proc- essing and storage; and (3) developing state-of- the-art analytical methods for characterizing com- plex materials of the types found in stored wastes and contaminated soils, and for detecting and monitoring trace atmospheric species. Our program aims at achieving a quantitative understanding of chemical reactions at interfaces and, more generally, in condensed media, compa- rable to that currently available for gas-phase reactions. This understanding will form the basis for the development of a priori theories for pre- dicting macroscopic chemical behavior in con- densed and heterogeneous media, which will add significantly to the value of field-scale envi- ronmental models, predictions of short- and long- term nuclear waste storage stabilities, and other areas related to the primary missions of the U.S. Department of Energy (DOE).

  1. Sandia Modeling Tool Webinar

    Broader source: Energy.gov [DOE]

    Webinar attendees will learn what collaborative, stakeholder-driven modeling is, how the models developed have been and could be used, and how specifically this process and resulting models might...

  2. X-ray Structure of the Mature Ectodomain of Phogrin

    SciTech Connect (OSTI)

    Noguera, M. E.; Primo, M.; Jakoncic, J.; Poskus, E.; Solimena, M.; Ermacora, M. R.

    2014-11-26

    Phogrin/IA-2? and ICA512/IA-2 are two paralogs receptor-type protein-tyrosine phosphatases (RPTP) that localize in secretory granules of various neuroendocrine cells. In pancreatic islet ?-cells, they participate in the regulation of insulin secretion, ensuring proper granulogenesis, and ?-cell proliferation. The role of their cytoplasmic tail has been partially unveiled, while that of their luminal region remains unclear. To advance the understanding of its structure–function relationship, the X-ray structure of the mature ectodomain of phogrin (ME phogrin) at pH 7.4 and 4.6 has been solved at 1.95- and 2.01-Ć resolution, respectively. Likewise to the ME of ICA512, ME phogrin adopts a ferredoxin-like fold: a sheet of four antiparallel ?-strands packed against two ?-helices. Furthermore, sequence conservation among vertebrates, plants and insects suggests that the structural similarity extends to all the receptor family. Crystallized ME phogrin is monomeric, in agreement with solution studies but in striking contrast with the behavior of homodimeric ME ICA512. The structural details that may cause the quaternary structure differences are analyzed. The results provide a basis for building models of the overall orientation and oligomerization state of the receptor in biological membranes.

  3. Semi-Automated Discovery of Application Session Structure

    SciTech Connect (OSTI)

    Kannan, J.; Jung, J.; Paxson, V.; Koksal, C.

    2006-09-07

    While the problem of analyzing network traffic at the granularity of individual connections has seen considerable previous work and tool development, understanding traffic at a higher level---the structure of user-initiated sessions comprised of groups of related connections---remains much less explored. Some types of session structure, such as the coupling between an FTP control connection and the data connections it spawns, have prespecified forms, though the specifications do not guarantee how the forms appear in practice. Other types of sessions, such as a user reading email with a browser, only manifest empirically. Still other sessions might exist without us even knowing of their presence, such as a botnet zombie receiving instructions from its master and proceeding in turn to carry them out. We present algorithms rooted in the statistics of Poisson processes that can mine a large corpus of network connection logs to extract the apparent structure of application sessions embedded in the connections. Our methods are semi-automated in that we aim to present an analyst with high-quality information (expressed as regular expressions) reflecting different possible abstractions of an application's session structure. We develop and test our methods using traces from a large Internet site, finding diversity in the number of applications that manifest, their different session structures, and the presence of abnormal behavior. Our work has applications to traffic characterization and monitoring, source models for synthesizing network traffic, and anomaly detection.

  4. Quasi-static energy absorption of hollow microlattice structures

    SciTech Connect (OSTI)

    Liu, YL; Schaedler, TA; Jacobsen, AJ; Chen, X

    2014-12-01

    We present a comprehensive modeling and numerical study focusing on the energy quasi-static crushing behavior and energy absorption characteristics of hollow tube microlattice structures. The peak stress and effective plateau stress of the hollow microlattice structures are deduced for different geometrical parameters which gives volume and mass densities of energy absorption, D-v and D-m, scale with the relative density, (rho) over bar, as D-v similar to (rho) over bar (1) (5) and D-m similar to (rho) over bar (0 5), respectively, fitting very well to the experimental results of both 60 degrees inclined and 90 degrees predominately microlattices. Then the strategies for energy absorption enhancement are proposed for the engineering design of microlattice structures. By introducing a gradient in the thickness or radius of the lattice members, the buckle propagation can be modulated resulting in an increase in energy absorption density that can exceed 40%. Liquid filler is another approach to improve energy absorption by strengthening the microtruss via circumference expansion, and the gain may be over 100% in terms of volume density. Insight into the correlations between microlattice architecture and energy absorption performance combined with the high degree of architecture control paves the way for designing high performance microlattice structures for a range of impact and impulse mitigation applications for vehicles and structures. (C) 2014 Elsevier Ltd. All rights reserved.

  5. Study of spatial spin-modulated structures by Mössbauer spectroscopy using SpectrRelax

    SciTech Connect (OSTI)

    Matsnev, Mikhail E. Rusakov, Vyacheslav S.

    2014-10-27

    SpectrRelax is an application for analysis and fitting of absorption and emission Mössbauer spectra. It includes a large selection of static and relaxation spectrum models, and allows fitting and searching for optimal model parameters. Recently, we have added new models for Mössbauer spectra of nuclides in spatial spin modulated structures. In these structures, spin density or direction changes in a periodic way along a single direction, and this wave is incommensurate with the underlying lattice. The models include Spin/Charge density wave, where the shape of this wave is represented as a sum of odd harmonics, Anharmonic spin modulation where the spin direction has a cycloidal type modulation, and a Spiral-like spin structure, in which magnetic moments rotate in a plane perpendicular to the wave propagation vector, forming a spiral.

  6. Structural Diversity in Free and Bound States of Intrinsically Disordered Protein Phosphatase 1 Regulators

    SciTech Connect (OSTI)

    Marsh, J.A.; Allaire, M.; Dancheck, B.; Ragusa, M.J.; Forman-Kay, J.D.; Peti, Wolfgang

    2010-09-08

    Complete folding is not a prerequisite for protein function, as disordered and partially folded states of proteins frequently perform essential biological functions. In order to understand their functions at the molecular level, we utilized diverse experimental measurements to calculate ensemble models of three nonhomologous, intrinsically disordered proteins: I-2, spinophilin, and DARPP-32, which bind to and regulate protein phosphatase 1 (PP1). The models demonstrate that these proteins have dissimilar propensities for secondary and tertiary structure in their unbound forms. Direct comparison of these ensemble models with recently determined PP1 complex structures suggests a significant role for transient, preformed structure in the interactions of these proteins with PP1. Finally, we generated an ensemble model of partially disordered I-2 bound to PP1 that provides insight into the relationship between flexibility and biological function in this dynamic complex.

  7. Intrinsic Uncertainties in Modeling Complex Systems.

    SciTech Connect (OSTI)

    Cooper, Curtis S; Bramson, Aaron L.; Ames, Arlo L.

    2014-09-01

    Models are built to understand and predict the behaviors of both natural and artificial systems. Because it is always necessary to abstract away aspects of any non-trivial system being modeled, we know models can potentially leave out important, even critical elements. This reality of the modeling enterprise forces us to consider the prospective impacts of those effects completely left out of a model - either intentionally or unconsidered. Insensitivity to new structure is an indication of diminishing returns. In this work, we represent a hypothetical unknown effect on a validated model as a finite perturba- tion whose amplitude is constrained within a control region. We find robustly that without further constraints, no meaningful bounds can be placed on the amplitude of a perturbation outside of the control region. Thus, forecasting into unsampled regions is a very risky proposition. We also present inherent difficulties with proper time discretization of models and representing in- herently discrete quantities. We point out potentially worrisome uncertainties, arising from math- ematical formulation alone, which modelers can inadvertently introduce into models of complex systems. Acknowledgements This work has been funded under early-career LDRD project %23170979, entitled %22Quantify- ing Confidence in Complex Systems Models Having Structural Uncertainties%22, which ran from 04/2013 to 09/2014. We wish to express our gratitude to the many researchers at Sandia who con- tributed ideas to this work, as well as feedback on the manuscript. In particular, we would like to mention George Barr, Alexander Outkin, Walt Beyeler, Eric Vugrin, and Laura Swiler for provid- ing invaluable advice and guidance through the course of the project. We would also like to thank Steven Kleban, Amanda Gonzales, Trevor Manzanares, and Sarah Burwell for their assistance in managing project tasks and resources.

  8. S-wave QQqq state in the constituent quark model

    SciTech Connect (OSTI)

    Yang Youchang; Deng Chengrong; Ping Jialun; Goldman, T.

    2009-12-01

    Many proposals have been put forward to explore four-quark states QQqq (Q=s, c, b; q=u, d) by experiment, so a systematic study of QQqq spectrum with different constituent quark models by a high precision, few-body method, the Gaussian expression method, is useful. Three quark models: the Bhaduri, Cohler, Nogami quark model, the chiral quark model (ChQM), and the quark delocalization color screening model are all employed for a systematic calculation of the S-wave QQqq spectrum with different color structures, using the Gaussian expression method. The results show that only the bbqq state with (I,J)=(0,1) is bound in different color structures within the different quark models. The binding energy varies from several MeV for a di-meson structure to over 100 MeV for a diquark-antidiquark structure. For the ccqq system, the state with (I,J)=(0,1) is bound in a di-meson structure, and also bound in a diquark-antidiquark structure if pseudoscalar meson exchanges are accounted for. All are weakly bound states. The mixture of diquark-antidiquark and molecular structures is discussed in the framework of quark models for the first time; ccqq with (I,J)=(0,1) is below the threshold in addition to bbqq in both the ChQM and the Bhaduri, Cohler, Nogami quark model. In the same channel, ssqq is also a possible bound state with mass around 1.4 GeV in ChQM.

  9. CAMPUS ENERGY MODEL

    Energy Science and Technology Software Center (OSTI)

    003655IBMPC00 Campus Energy Model for Control and Performance Validation  https://github.com/NREL/CampusEnergyModeling/releases/tag/v0.2.1 

  10. Fuel Model | NISAC

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

    Fuels Model This model informs analyses of the availability of transportation fuel in the event the fuel supply chain is disrupted. The portion of the fuel supply system...

  11. Multiscale Subsurface Biogeochemical Modeling

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

    Biogeochemical Modeling Multiscale Subsurface Biogeochemical Modeling ScheibeSmaller.jpg Simulation of flow inside an experimental packed bed, performed on Franklin Key...

  12. Building Energy Modeling Library

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

    Building Energy Modeling (BEM) Library * Define and develop a best-practices BEM knowledge ... Links within modeling process for informing design Terms Methods Project Phase Key ...

  13. Single-Column Modeling

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

    of the Atmospheric Radiation Measurement (ARM) Program. The model contains a full set of modern GCM parameterizations of subgrid physical processes. To force the model, the...

  14. Modeling and Analysis

    Broader source: Energy.gov [DOE]

    DOE modeling and analysis activities focus on reducing uncertainties and improving transparency in photovoltaics (PV) and concentrating solar power (CSP) performance modeling. The overall goal of...

  15. Nuclear Structure at the Limits

    SciTech Connect (OSTI)

    Nazarewicz, W.

    1998-01-12

    One of the frontiers of today?s nuclear science is the ?journey to the limits? of atomic charge and nuclear mass, of neutron-to-proton ratio, and of angular momentum. The tour to the limits is not only a quest for new, exciting phenomena, but the new data are expected, as well, to bring qualitatively new information about the fundamental properties of the nucleonic many-body system, the nature of the nuclear interaction, and nucleonic correlations at various energy-distance scales. In this series of lectures, current developments in nuclear structure at the limits are discussed from a theoretical perspective, mainly concentrating on medium-mass and heavy nuclei.

  16. Nuclear Structure at the Limits

    SciTech Connect (OSTI)

    Nazarewicz, Witold

    1997-12-31

    One of the frontiers of today`s nuclear science is the ``journey to the limits``: of atomic charge and nuclear mass, of neutron-to-proton ratio, and of angular momentum. The tour to the limits is not only a quest for new, exciting phenomena but the new data are expected, as well, to bring qualitatively new information about the fundamental properties of the nucleonic many-body system, the nature of the nuclear interaction, and nucleonic correlations at various energy-distance scales. In this talk, current developments in nuclear structure at the limits are discussed from a theoretical perspective.

  17. Quantum superpositions of crystalline structures

    SciTech Connect (OSTI)

    Baltrusch, Jens D.; Morigi, Giovanna [Theoretische Physik, Universitaet des Saarlandes, D-66123 Saarbruecken (Germany); Grup d'Optica, Departament de Fisica, Universitat Autonoma de Barcelona, E-08193 Bellaterra (Spain); Cormick, Cecilia [Theoretische Physik, Universitaet des Saarlandes, D-66123 Saarbruecken (Germany); De Chiara, Gabriele [Grup d'Optica, Departament de Fisica, Universitat Autonoma de Barcelona, E-08193 Bellaterra (Spain); Centre for Theoretical Atomic, Molecular and Optical Physics, School of Mathematics and Physics, Queen's University, Belfast BT7 1NN (United Kingdom); Calarco, Tommaso [Institut fuer Quanteninformationsverarbeitung, Universitaet Ulm, D-89069 Ulm (Germany)

    2011-12-15

    A procedure is discussed for creating coherent superpositions of motional states of ion strings. The motional states are across the structural transition linear-zigzag, and their coherent superposition is achieved by means of spin-dependent forces, such that a coherent superposition of the electronic states of one ion evolves into an entangled state between the chain's internal and external degrees of freedom. It is shown that the creation of such an entangled state can be revealed by performing Ramsey interferometry with one ion of the chain.

  18. Convectively cooled electrical grid structure

    DOE Patents [OSTI]

    Paterson, J.A.; Koehler, G.W.

    1980-11-10

    Undesirable distortions of electrical grid conductors from thermal cycling are minimized and related problems such as unwanted thermionic emission and structural failure from overheating are avoided by providing for a flow of fluid coolant within each conductor. The conductors are secured at each end to separate flexible support elements which accommodate to individual longitudinal expansion and contraction of each conductor while resisting lateral displacements, the coolant flow preferably being directed into and out of each conductor through passages in the flexible support elements. The grid may have a modular or divided construction which facilitates manufacture and repairs.

  19. Explosive scabbling of structural materials

    DOE Patents [OSTI]

    Bickes, Jr., Robert W. (Albuquerque, NM); Bonzon, Lloyd L. (Albuquerque, NM)

    2002-01-01

    A new approach to scabbling of surfaces of structural materials is disclosed. A layer of mildly energetic explosive composition is applied to the surface to be scabbled. The explosive composition is then detonated, rubbleizing the surface. Explosive compositions used must sustain a detonation front along the surface to which it is applied and conform closely to the surface being scabbled. Suitable explosive compositions exist which are stable under handling, easy to apply, easy to transport, have limited toxicity, and can be reliably detonated using conventional techniques.

  20. Nonlinear structural crack growth monitoring

    DOE Patents [OSTI]

    Welch, Donald E. (Oak Ridge, TN); Hively, Lee M. (Philadelphia, TN); Holdaway, Ray F. (Clinton, TN)

    2002-01-01

    A method and apparatus are provided for the detection, through nonlinear manipulation of data, of an indicator of imminent failure due to crack growth in structural elements. The method is a process of determining energy consumption due to crack growth and correlating the energy consumption with physical phenomena indicative of a failure event. The apparatus includes sensors for sensing physical data factors, processors or the like for computing a relationship between the physical data factors and phenomena indicative of the failure event, and apparatus for providing notification of the characteristics and extent of such phenomena.