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1

Myoglobin-CO Conformational Substate Dynamics: 2D Vibrational Echoes and MD Simulations  

E-Print Network (OSTI)

Myoglobin-CO Conformational Substate Dynamics: 2D Vibrational Echoes and MD Simulations Kusai A over a range of temperatures. The A1 and A3 conformational substates of MbCO are found to have assignments for the MbCO conformational substates. INTRODUCTION Protein dynamics have been the focus of both

Fayer, Michael D.

2

Molecular dynamics (MD) calculation of the real zeta potential of neutral surfaces  

E-Print Network (OSTI)

Molecular dynamics (MD) simulations of the zeta potential are so poor that it has become common to term their predictions "apparent". Here we demonstrate how MD methods can predict zeta potentials accurate enough they can be termed "real". The critical new aspects of our method are: (1) integrating the net average charge in surface-parallel layers from the midpoint of the fluid layer (where the electrostatic potential is zero) to and then into two solid caps, (2) determining the position of slipping plane with separate Couette flow models, and (3) calculating the charge distribution and electrostatic potential under static conditions. The solids are charge neutral surfaces composed of atoms with zero charge or charge balanced monovalent or divalent ions. The zeta potentials calculated are within a few millivolts of measured values, and the measured values fall within the simulation error bars. The zeta potentials calculated with the Helmholtz and Smoluchowski equation following current practice are 10's of mi...

Liu, Hongyi

2013-01-01T23:59:59.000Z

3

The dynamics of variable-density turbulence  

SciTech Connect

The dynamics of variable-density turbulent fluids are studied by direct numerical simulation. The flow is incompressible so that acoustic waves are decoupled from the problem, and implying that density is not a thermodynamic variable. Changes in density occur due to molecular mixing. The velocity field, is in general, divergent. A pseudo-spectral numerical technique is used to solve the equations of motion. Three-dimensional simulations are performed using a grid size of 128{sup 3} grid points. Two types of problems are studied: (1) the decay of isotropic, variable-density turbulence, and (2) buoyancy-generated turbulence in a fluid with large density fluctuations. In the case of isotropic, variable-density turbulence, the overall statistical decay behavior, for the cases studied, is relatively unaffected by the presence of density variations when the initial density and velocity fields are statistically independent. The results for this case are in quantitative agreement with previous numerical and laboratory results. In this case, the initial density field has a bimodal probability density function (pdf) which evolves in time towards a Gaussian distribution. The pdf of the density field is symmetric about its mean value throughout its evolution. If the initial velocity and density fields are statistically dependent, however, the decay process is significantly affected by the density fluctuations. For the case of buoyancy-generated turbulence, variable-density departures from the Boussinesq approximation are studied. The results of the buoyancy-generated turbulence are compared with variable-density model predictions. Both a one-point (engineering) model and a two-point (spectral) model are tested against the numerical data. Some deficiencies in these variable-density models are discussed and modifications are suggested.

Sandoval, D.L.

1995-11-01T23:59:59.000Z

4

The dynamics of variable-density turbulence  

SciTech Connect

The dynamics of variable-density turbulent fluids are studied by direct numerical simulation. The flow is incompressible so that acoustic waves are decoupled from the problem, and implying that density is not a thermodynamic variable. Changes in density occur due to molecular mixing. The velocity field is, in general, divergent. A pseudo-spectral numerical technique is used to solve the equations of motion. Three-dimensional simulations are performed using a grid size of 128{sup 3} grid points. Two types of problems are studied: (1) the decay of isotropic, variable-density turbulence, and (2) buoyancy-generated turbulence in a fluid with large density fluctuations (such that the Boussinesq approximation is not valid). In the case of isotropic, variable-density turbulence, the overall statistical decay behavior, for the cases studied, is relatively unaffected by the presence of density variations when the initial density and velocity fields are statistically independent. The results for this case are in quantitative agreement with previous numerical and laboratory results. In this case, the initial density field has a bimodal probability density function (pdf) which evolves in time towards a Gaussian distribution. The pdf of the density field is symmetric about its mean value throughout its evolution. If the initial velocity and density fields are statistically dependent, however, the decay process is significantly affected by the density fluctuations. For this case, the pdf of the density becomes asymmetric about its mean value during the early stages of its evolution. It is argued that these asymmetries in the pdf of the density field are due to different entrainment rates, into the mixing region, that favor the high speed fluid.

Sandoval, D.L.

1995-11-01T23:59:59.000Z

5

Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions  

SciTech Connect

We present a plane-wave basis set implementation of charge constrained density functional molecular dynamics (CDFT-MD) for simulation of electron transfer reactions in condensed phase systems. Following the earlier work of Wu and Van Voorhis [Phys. Rev. A 72, 024502 (2005)], the density functional is minimized under the constraint that the charge difference between donor and acceptor is equal to a given value. The classical ion dynamics is propagated on the Born-Oppenheimer surface of the charge constrained state. We investigate the dependence of the constrained energy and of the energy gap on the definition of the charge and present expressions for the constraint forces. The method is applied to the Ru{sup 2+}-Ru{sup 3+} electron self-exchange reaction in aqueous solution. Sampling the vertical energy gap along CDFT-MD trajectories and correcting for finite size effects, a reorganization free energy of 1.6 eV is obtained. This is 0.1-0.2 eV lower than a previous estimate based on a continuum model for solvation. The smaller value for the reorganization free energy can be explained by the fact that the Ru-O distances of the divalent and trivalent Ru hexahydrates are predicted to be more similar in the electron transfer complex than for the separated aqua ions.

Oberhofer, Harald; Blumberger, Jochen [Department of Chemistry, University of Cambridge, Cambridge CB2 1EW (United Kingdom)

2009-08-14T23:59:59.000Z

6

Path integral Monte Carlo and density functional molecular dynamics simulations of hot, dense helium  

Science Journals Connector (OSTI)

Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387–5.35?g?cm?3 and 500?K–1.28×108?K. One coherent equation of state is derived by combining DFT-MD data at lower temperatures with PIMC results at higher temperatures. Good agreement between both techniques is found in an intermediate-temperature range. For the highest temperatures, the PIMC results converge to the Debye-Hückel limiting law. In order to derive the entropy, a thermodynamically consistent free-energy fit is used that reproduces the internal energies and pressure derived from the first-principles simulations. The equation of state is presented in the form of a table as well as a fit and is compared with different free-energy models. Pair-correlation functions and the electronic density of states are discussed. Shock Hugoniot curves are compared with recent laser shock-wave experiments.

B. Militzer

2009-04-08T23:59:59.000Z

7

Dynamical density functional theory for colloidal particles with arbitrary shape  

E-Print Network (OSTI)

Starting from the many-particle Smoluchowski equation, we derive dynamical density functional theory for Brownian particles with an arbitrary shape. Both passive and active (self-propelled) particles are considered. The resulting theory constitutes a microscopic framework to explore the collective dynamical behavior of biaxial particles in nonequilibrium. For spherical and uniaxial particles, earlier derived dynamical density functional theories are recovered as special cases. Our study is motivated by recent experimental progress in preparing colloidal particles with many different biaxial shapes.

Raphael Wittkowski; Hartmut Löwen

2011-06-12T23:59:59.000Z

8

Chiral dynamics and peripheral transverse densities  

SciTech Connect

In the partonic (or light-front) description of relativistic systems the electromagnetic form factors are expressed in terms of frame-independent charge and magnetization densities in transverse space. This formulation allows one to identify the chiral components of nucleon structure as the peripheral densities at transverse distances b = O(M{sub {pi}}{sup -1}) and compute them in a parametrically controlled manner. A dispersion relation connects the large-distance behavior of the transverse charge and magnetization densities to the spectral functions of the Dirac and Pauli form factors near the two--pion threshold at timelike t = 4 M{ sub {pi}}{sup 2}, which can be computed in relativistic chiral effective field theory. Using the leading-order approximation we (a) derive the asymptotic behavior (Yukawa tail) of the isovector transverse densities in the "chiral" region b = O(M{sub {pi}}{sup -1}) and the "molecular" region b = O(M{sub N}{sup 2}/M{sub {pi}}{sup 3}); (b) perform the heavy-baryon expansion of the transverse densities; (c) explain the relative magnitude of the peripheral charge and magnetization densities in a simple mechanical picture; (d) include Delta isobar intermediate states and study the peripheral transverse densities in the large-N{ sub c} limit of QCD; (e) quantify the region of transverse distances where the chiral components of the densities are numerically dominant; (f) calculate the chiral divergences of the b{sup 2}-weighted moments of the isovector transverse densities (charge and anomalous magnetic radii) in the limit M{sub {pi}} -> 0 and determine their spatial support. Our approach provides a concise formulation of the spatial structure of the nucleon's chiral component and offers new insights into basic properties of the chiral expansion. It relates the information extracted from low-t elastic form factors to the generalized parton distributions probed in peripheral high-energy scattering processes.

Granados, Carlos G. [Uppsala University (Sweden); Weiss, Christian [JLAB, Newport News, VA (United States)

2014-01-01T23:59:59.000Z

9

Diffusion of the Cu monomer and dimer on Ag(111): Molecular dynamics simulations and density functional theory calculations  

Science Journals Connector (OSTI)

We present results of molecular dynamics (MD) simulations and density functional theory (DFT) calculations of the diffusion of Cu adatom and dimer on Ag(111). We have used potentials generated by the embedded-atom method for the MD simulations and pseudopotentials derived from the projected-augmented-wave method for the DFT calculations. The MD simulations (at three different temperatures: 300, 500, and 700 K) show that the diffusivity has an Arrhenius behavior. The effective energy barriers obtained from the Arrhenius plots are in excellent agreement with those extracted from scanning tunneling microscopy experiments. While the diffusion barrier for Cu monomers on Ag(111) is higher than that reported (both in experiment and theory) for Cu(111), the reverse holds for dimers [which, for Cu(111), has so far only been theoretically assessed]. In comparing our MD result with those for Cu islets on Cu(111), we conclude that the higher barriers for Cu monomers on Ag(111) results from the comparatively large Ag-Ag bond length, whereas for Cu dimers on Ag(111) the diffusivity is taken over and boosted by the competition in optimization of the Cu-Cu dimer bond and the five nearest-neighbor Cu-Ag bonds. Our DFT calculations confirm the relatively large barriers for the Cu monomer on Ag(111)—69 and 75 meV—compared to those on Cu(111) and hint a rationale for them. In the case of the Cu dimer, the relatively long Ag-Ag bond length makes available a diffusion route whose highest relevant energy barrier is only 72 meV and which is not favorable on Cu(111). This process, together with another involving an energy barrier of 83 meV, establishes the possibility of low-barrier intercell diffusion by purely zigzag mechanisms.

Sardar Sikandar Hayat; Marisol Alcántara Ortigoza; Muhammad A. Choudhry; Talat S. Rahman

2010-08-03T23:59:59.000Z

10

Where to find the mind: Identifying the scale of cognitive dynamics Luke Conlin, Department of Curriculum & Instruction,Benjamin Building, College Park, MD 20742 USA,  

E-Print Network (OSTI)

of Curriculum & Instruction,Benjamin Building, College Park, MD 20742 USA, luke.conlin@gmail.com Ayush Gupta, Department of Physics, Toll Building, College Park, MD 20742 USA, ayush@umd.edu David Hammer, Departments of Physics and Curriculum & Instruction, , Toll Building, College Park, MD 20742 USA, davidham

Hammer, David

11

Dynamics of localized particles from density functional theory  

E-Print Network (OSTI)

A fundamental assumption of the dynamical density functional theory (DDFT) of colloidal systems is that a grand-canonical free energy functional may be employed to generate the thermodynamic driving forces. Using one-dimensional hard-rods as a model system we analyze the validity of this key assumption and show that unphysical self-interactions of the tagged particle density fields, arising from coupling to a particle reservoir, are responsible for the excessively fast relaxation predicted by the theory. Moreover, our findings suggest that even employing a canonical functional would not lead to an improvement for many-particle systems, if only the total density is considered. We present several possible schemes to suppress these effects by incorporating tagged densities. When applied to confined systems we demonstrate, using a simple example, that DDFT neccessarily leads to delocalized tagged particle density distributions, which do not respect the fundamental geometrical contraints apparent in Brownian dynamics simulation data. The implication of these results for possible applications of DDFT to treat the glass transition are discussed.

Johannes Reinhardt; Joseph Michael Brader

2011-11-23T23:59:59.000Z

12

Effects of confinement on water structure and dynamics and on proton transport: a molecular simulation study  

E-Print Network (OSTI)

Classical molecular dynamics (MD) simulations are performed to study structural and dynamic properties of water confined within graphite surfaces. The surfaces are separated at distances varying between 7 and 14.5 Å and the water density is held...

Hirunsit, Pussana

2009-05-15T23:59:59.000Z

13

Last Name First Name Degree Abookire Susan MD, MPH  

E-Print Network (OSTI)

Frey-Vogel Ariel MD, MAT Garfield Joseph M.D. Gaufberg Elizabeth MD MPH Ghosh Arundhati MBBS, FRCS MD Miller Katherine MD Minehart Rebecca M.D. Mitchell John MD Monaghan Colleen MD Muto Michael MD-Vernaglia Shannon MD Shapiro Jo MD Sharma Niraj MD, MPH Sharp John MD Shields Helen MD Ship Amy MD Simone

Paulsson, Johan

14

Hybrid Dynamic Density Functional Theory for Polymer Melts and Blends  

E-Print Network (OSTI)

We propose a high-speed and accurate hybrid dynamic density functional theory for the computer simulations of the phase separation processes of polymer melts and blends. The proposed theory is a combination of the dynamic self-consistent field (SCF) theory and a time-dependent Ginzburg-Landau type theory with the random phase approximation (GRPA). The SCF theory is known to be accurate in evaluating the free energy of the polymer systems in both weak and strong segregation regions although it has a disadvantage of the requirement of a considerable amount of computational cost. On the other hand, the GRPA theory has an advantage of much smaller amount of required computational cost than the SCF theory while its applicability is limited to the weak segregation region. To make the accuracy of the SCF theory and the high-performance of the GRPA theory compatible, we adjust the chemical potential of the GRPA theory by using the SCF theory every constant time steps in the dynamic simulations. The performance of the GRPA and the hybrid theories is tested by using several systems composed of an A/B homopolymer, an AB diblock copolymer, or an ABC triblock copolymer. Using the hybrid theory, we succeeded in reproducing the metastable complex phase-separated domain structures of an ABC triblock copolymer observed by experiments.

Takashi Honda; Toshihiro Kawakatsu

2006-09-05T23:59:59.000Z

15

Dynamical density functional theory with hydrodynamic interactions and colloids in unstable traps  

E-Print Network (OSTI)

A density functional theory for colloidal dynamics is presented which includes hydrodynamic interactions between the colloidal particles. The theory is applied to the dynamics of colloidal particles in an optical trap which switches periodically in time from a stable to unstable confining potential. In the absence of hydrodynamic interactions, the resulting density breathing mode, exhibits huge oscillations in the trap center which are almost completely damped by hydrodynamic interactions. The predicted dynamical density fields are in good agreement with Brownian dynamics computer simulations.

M. Rex; H. Loewen

2008-03-13T23:59:59.000Z

16

The Dynamical Properties Derived from the More Generalized Lagrangian Density for A Gravitational System  

E-Print Network (OSTI)

The studies of the generalized Einstein Lagrangian densities without torsion are extended to those of the more generalized Lagrangian densities with torsion. The properties of the more generalized Lagrangian densities are studied systematically and thoroughly. The dynamical laws of a gravitational system such as the gravitational field equations, the conservation laws of the energy-momentum tensor densities, the conservation laws of the spin densities and the equations of motion for test particle are all derived from the Lagrangian densities. The differences between the more generalized Lagrangian densities and the generalized Einstein Lagrangian densities are discussed.

Fang-Pei Chen

2007-05-22T23:59:59.000Z

17

SciTech Connect: Chiral dynamics and peripheral transverse densities  

Office of Scientific and Technical Information (OSTI)

the bsup 2-weighted moments of the isovector transverse densities (charge and anomalous magnetic radii) in the limit Msub pi -> 0 and determine their spatial support. Our...

18

Generalized dynamical density functional theory for classical fluids and the significance of inertia and hydrodynamic interactions  

E-Print Network (OSTI)

We study the dynamics of a colloidal fluid including inertia and hydrodynamic interactions, two effects which strongly influence the non-equilibrium properties of the system. We derive a general dynamical density functional theory (DDFT) which shows very good agreement with full Langevin dynamics. In suitable limits, we recover existing DDFTs and a Navier-Stokes-like equation with additional non-local terms.

Benjamin D. Goddard; Andreas Nold; Nikos Savva; Grigorios A. Pavliotis; Serafim Kalliadasis

2012-08-08T23:59:59.000Z

19

Why are MD simulated protein folding times wrong? Dmitry Nerukh  

E-Print Network (OSTI)

Why are MD simulated protein folding times wrong? Dmitry Nerukh Unilever Centre for Molecular.ac.uk The question of significant deviations of protein folding times simulated using molecular dynamics from

Nerukh, Dmitry

20

Dynamical instabilities in density-dependent hadronic relativistic models  

SciTech Connect

Unstable modes in asymmetric nuclear matter (ANM) at subsaturation densities are studied in the framework of relativistic mean-field density-dependent hadron models. The size of the instabilities that drive the system are calculated and a comparison with results obtained within the nonlinear Walecka model is presented. The distillation and antidistillation effects are discussed.

Santos, A. M.; Brito, L.; Providencia, C. [Centro de Fisica Teorica, Department of Physics, University of Coimbra, P-3004-516 Coimbra (Portugal)

2008-04-15T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


21

Investigating the Dynamics and Density Evolution of Returning Plasma Blobs from the 2011 June 7 Eruption  

E-Print Network (OSTI)

This work examines infalling matter following an enormous Coronal Mass Ejection (CME) on 2011 June 7. The material formed discrete concentrations, or blobs, in the corona and fell back to the surface, appearing as dark clouds against the bright corona. In this work we examined the density and dynamic evolution of these blobs in order to formally assess the intriguing morphology displayed throughout their descent. The blobs were studied in five wavelengths (94, 131, 171, 193 and 211 \\AA) using the Solar Dynamics Observatory Atmospheric Imaging Assembly (SDO/AIA), comparing background emission to attenuated emission as a function of wavelength to calculate column densities across the descent of four separate blobs. We found the material to have a column density of hydrogen of approximately 2 $\\times$ 10$^{19}$ cm$^{-2}$, which is comparable with typical pre-eruption filament column densities. Repeated splitting of the returning material is seen in a manner consistent with the Rayleigh-Taylor instability. Furthe...

Carlyle, Jack; van Driel-Gesztelyi, Lidia; Innes, Davina; Hillier, Andrew; Matthews, Sarah

2014-01-01T23:59:59.000Z

22

Dynamical friction in constant density cores: a failure of the Chandrasekhar formula  

E-Print Network (OSTI)

Using analytic calculations and N-body simulations we show that in constant density (harmonic) cores, sinking satellites undergo an initial phase of very rapid (super-Chandrasekhar) dynamical friction, after which they experience no dynamical friction at all. For density profiles with a central power law profile of log-slope, $-\\alpha$, the infalling satellite heats the background and causes $\\alpha$ to decrease. For $\\alpha < 0.5$ initially, the satellite generates a small central constant density core and stalls as in the $\\alpha = 0$ case. We discuss some astrophysical applications of our results to decaying satellite orbits, galactic bars and mergers of supermassive black hole binaries. In a companion paper we show that a central constant density core can provide a natural solution to the timing problem for Fornax's globular clusters.

J. I. Read; Tobias Goerdt; Ben Moore; A. P. Pontzen; Joachim Stadel; George Lake

2006-06-26T23:59:59.000Z

23

Category:Baltimore, MD | Open Energy Information  

Open Energy Info (EERE)

MD MD Jump to: navigation, search Go Back to PV Economics By Location Media in category "Baltimore, MD" The following 16 files are in this category, out of 16 total. SVFullServiceRestaurant Baltimore MD Baltimore Gas & Electric Co.png SVFullServiceRestauran... 69 KB SVQuickServiceRestaurant Baltimore MD Baltimore Gas & Electric Co.png SVQuickServiceRestaura... 67 KB SVHospital Baltimore MD Baltimore Gas & Electric Co.png SVHospital Baltimore M... 69 KB SVLargeHotel Baltimore MD Baltimore Gas & Electric Co.png SVLargeHotel Baltimore... 69 KB SVLargeOffice Baltimore MD Baltimore Gas & Electric Co.png SVLargeOffice Baltimor... 69 KB SVMediumOffice Baltimore MD Baltimore Gas & Electric Co.png SVMediumOffice Baltimo... 68 KB SVMidriseApartment Baltimore MD Baltimore Gas & Electric Co.png

24

Fluorescence of PRODAN in Water: a Computational QM/MM MD Study  

SciTech Connect

Fluorescent properties of PRODAN (6-propionyl-2-dimethylaminonaphthalene) in water were studied by means of excited state molecular dynamics simulations employing a combined quantum mechanical and molecular mechanical approach with the time-dependent density functional theory (TD-DFT QM/MM MD). The state of the art coupled cluster method was used to benchmark density functional theory calculations. The influence of the water environment on PRODAN emission was investigated by employing several computational schemes with varying description of the solvent. The issue of the molecular geometry of the excited state PRODAN molecule in water was addressed. The experimental emission spectrum was reproduced for the planar excited state conformer of PRODAN in the extended environment of 300 explicit water molecules. The planar conformer was shown to be predominantly responsible for fluorescence. The twisted isomer is strongly stabilized in water, but rapidly evolve towards a conical intersection, and hence the twisted conformer is fluorescently inactive.

Pederzoli, Marek; Sobek, Lukas; Brabec, Jiri; Kowalski, Karol; Cwiklik, Lukasz; Pittner, Jiri

2014-03-28T23:59:59.000Z

25

Dynamical density functional theory for the diffusion of injected Brownian particles  

E-Print Network (OSTI)

While the theory of diffusion of a single Brownian particle in confined geometries is well-established by now, we discuss here the theoretical framework necessary to generalize the theory of diffusion to dense suspensions of strongly interacting Brownian particles. Dynamical density functional theory (DDFT) for classical Brownian particles represents an ideal tool for this purpose. After outlining the basic ingredients to DDFT we show that it can be readily applied to flowing suspensions with time-dependent particle sources. Particle interactions lead to considerable layering in the mean density profiles, a feature that is absent in the trivial case of noninteracting, freely diffusing particles. If the particle injection rate varies periodically in time with a suitable frequency, a resonance in the layering of the mean particle density profile is predicted.

H. Löwen; M. Heinen

2014-09-08T23:59:59.000Z

26

Density matrix and dynamical aspects of Quantum Mechanics with Fundamental Length  

E-Print Network (OSTI)

In this paper Quantum Mechanics with Fundamental Length is built as a deformation of Quantum Mechanics. To this aim an approach is used which does not take into account commutator deformation as usually it is done, but density matrix deformation. The corresponding deformed density matrix, which is called density pro-matrix is given explicitly. It properties have been investigated as well as some dynamical aspects of the theory. In particular, the deformation of Liouville equation is analyzed in detail. It was shown that Liouville equation in Quantum Mechanics appears as a low energy limit of deformed Liouville equation in Quantum Mechanics with Fundamental Length. Some implications of obtained results are presented as well as their application to the calculation of black hole entropy.

A. E. Shalyt-Margolin; J. G. Suarez

2002-11-25T23:59:59.000Z

27

Density functional approaches to collective phenomena in nuclei: Time-dependent density-functional theory for perturbative and non-perturbative nuclear dynamics  

E-Print Network (OSTI)

We present the basic concepts and our recent developments in the density functional approaches with the Skyrme functionals for describing nuclear dynamics at low energy. The time-dependent density-functional theory (TDDFT) is utilized for the exact linear response with an external perturbation. For description of collective dynamics beyond the perturbative regime, we present a theory of a decoupled collective submanifold to describe for a slow motion based on the TDDFT. Selected applications are shown to demonstrate the quality of their performance and feasibility. Advantages and disadvantages in the numerical aspects are also discussed.

Takashi Nakatsukasa

2012-10-01T23:59:59.000Z

28

Vacancy diffusion in colloidal crystals as determined by dynamical density-functional theory and the phase-field-crystal model  

E-Print Network (OSTI)

A two-dimensional crystal of repulsive dipolar particles is studied in the vicinity of its melting transition by using Brownian dynamics computer simulation, dynamical density functional theory and phase-field crystal modelling. A vacancy is created by taking out a particle from an equilibrated crystal and the relaxation dynamics of the vacancy is followed by monitoring the time-dependent one-particle density. We find that the vacancy is quickly filled up by diffusive hopping of neighbouring particles towards the vacancy center. We examine the temperature dependence of the diffusion constant and find that it decreases with decreasing temperature in the simulations. This trend is reproduced by the dynamical density functional theory. Conversely, the phase field crystal calculations predict the opposite trend. Therefore, the phase-field model needs a temperature-dependent expression for the mobility to predict trends correctly.

Sven van Teeffelen; Cristian Vasile Achim; Hartmut Löwen

2013-02-05T23:59:59.000Z

29

Dynamic density functional theory of protein adsorption on polymer-coated nanoparticles  

E-Print Network (OSTI)

We present a theoretical model for the description of the adsorption kinetics of globular proteins onto charged core-shell microgel particles based on Dynamic Density Functional Theory (DDFT). This model builds on a previous description of protein adsorption thermodynamics [Yigit \\textit{et al}, Langmuir 28 (2012)], shown to well interpret the available calorimetric experimental data of binding isotherms. In practice, a spatially-dependent free-energy functional including the same physical interactions is built, and used to study the kinetics via a generalised diffusion equation. To test this model, we apply it to the case study of Lysozyme adsorption on PNIPAM coated nanoparticles, and show that the dynamics obtained within DDFT is consistent with that extrapolated from experiments. We also perform a systematic study of the effect of various parameters in our model, and investigate the loading dynamics as a function of proteins' valence and hydrophobic adsorption energy, as well as their concentration and that of the nanoparticles. Although we concentrated here on the case of adsorption for a single protein type, the model's generality allows to study multi-component system, providing a reliable instrument for future studies of competitive and cooperative adsorption effects often encountered in protein adsorption experiments.

Stefano Angioletti-Uberti; Matthias Ballauff; Joachim Dzubiella

2014-06-11T23:59:59.000Z

30

Mass-density and Phonon-frequency Relaxation Dynamics of Water and Ice at Cooling  

E-Print Network (OSTI)

Coulomb repulsion between the bonding electron pair in the H-O covalent bond (denoted by "-") and the nonbonding electron pair of O (":") and the specific-heat disparity between the O:H and the H-O segments of the entire hydrogen bond (O:H-O) are shown to determine the O:H-O bond angle-length-stiffness relaxation dynamics and the density anomalies of water and ice. The bonding part with relatively lower specific-heat is more easily activated by cooling, which serves as the "master" and contracts, while forcing the "slave" with higher specific-heat to elongate (via Coulomb repulsion) by different amounts. In the liquid and solid phases, the O:H van der Waals bond serves as the master and becomes significantly shorter and stiffer while the H-O bond becomes slightly longer and softer (phonon frequency is a measure of bond stiffness), resulting in an O:H-O cooling contraction and the seemingly "regular" process of cooling densification. In the water-ice transition phase, the master and the slave swap roles, thus resulting in an O:H-O elongation and volume expansion during freezing. In ice, the O--O distance is longer than it is in water, resulting in a lower density, so that ice floats.

Chang Q. Sun

2013-04-02T23:59:59.000Z

31

Interaction potential for silicon carbide: A molecular dynamics study of elastic constants and vibrational density of states for crystalline  

E-Print Network (OSTI)

Interaction potential for silicon carbide: A molecular dynamics study of elastic constants and vibrational density of states for crystalline and amorphous silicon carbide Priya Vashishta,a Rajiv K. Kalia Silicon carbide SiC has been proposed for a wide range of technological applications

Southern California, University of

32

Near quantitative agreement of model free DFT- MD predictions...  

NLE Websites -- All DOE Office Websites (Extended Search)

Near quantitative agreement of model free DFT- MD predictions with XAFS observations of the hydration structure of highly Near quantitative agreement of model free DFT- MD...

33

Editorial John Hickner, MD, MSc Editor-in-Chief  

E-Print Network (OSTI)

Health Care, Overland Park, Kan kEVin PEtErSon, MD, MPH University of Minnesota, St. Paul goutHAM rAo, MD

Alford, Simon

34

DOCTOR'S HEART George Stetten, M.D.  

E-Print Network (OSTI)

1 DOCTOR'S HEART George Stetten, M.D. "Resident Forum," Journal of the American Medical Association War --- soldier's heart. We should not be surprised or ashamed to find such reactions in ourselves

Stetten, George

35

David Brick, MD, FAAP, FACC Image credit  

E-Print Network (OSTI)

#12;David Brick, MD, FAAP, FACC #12;Image credit: www.imagewisely.org #12;1) Understand why Adolescent medicine 12-24 years Brain scans show unique features. Adult congenital Brand new natural

36

E-Print Network 3.0 - allen byrnes md Sample Search Results  

NLE Websites -- All DOE Office Websites (Extended Search)

, M.D., 1975 Sue K. Anderson, M.D., 1977 Terry Allen Boulware, M.D., 1977 William E. Stricker, M.D... BAMD program. We also accept students into MD-only and MDoral surgery...

37

E-Print Network 3.0 - applying dynamic flow-density Sample Search...  

NLE Websites -- All DOE Office Websites (Extended Search)

Collection: Energy Storage, Conversion and Utilization 17 Dynamic Origin-Destination Demand Flow Estimation under Congested Traffic Conditions Xuesong Zhou Summary: for the...

38

Instabilities in granular binary mixtures at moderate densities  

Science Journals Connector (OSTI)

A linear stability analysis of the Navier-Stokes (NS) granular hydrodynamic equations is performed to determine the critical length scale for the onset of vortices and clusters instabilities in granular dense binary mixtures. In contrast to previous attempts, our results (which are based on the solution to the inelastic Enskog equation to NS order) are not restricted to nearly elastic systems since they take into account the complete nonlinear dependence of the NS transport coefficients on the coefficients of restitution ?ij. The theoretical predictions for the critical length scales are compared to molecular dynamics (MD) simulations in flows of strong dissipation (?ij?0.7) and moderate solid volume fractions (??0.2). We find excellent agreement between MD and kinetic theory for the onset of velocity vortices, indicating the applicability of NS hydrodynamics to polydisperse flows even for strong inelasticity, finite density, and particle dissimilarity.

Peter P. Mitrano; Vicente Garzó; Christine M. Hrenya

2014-02-10T23:59:59.000Z

39

Water adsorption on stepped ZnO surfaces from MD simulation David Raymand a  

E-Print Network (OSTI)

Water adsorption on stepped ZnO surfaces from MD simulation David Raymand a , Adri C.T. van Duin b Keywords: Zinc oxide Water Solid­gas interfaces Construction and use of effective interatomic interactions force-field for use in molecular dynamics simulations of the ZnO­ water system. The force

Goddard III, William A.

40

Molecular dynamics study of a polymeric reverse osmosis membrane.  

SciTech Connect

Molecular dynamics (MD) simulations are used to investigate the properties of an atomic model of an aromatic polyamide reverse osmosis membrane. The monomers forming the polymeric membrane are cross-linked progressively on the basis of a heuristic distance criterion during MD simulations until the system interconnectivity reaches completion. Equilibrium MD simulations of the hydrated membrane are then used to determine the density and diffusivity of water within the membrane. Given a 3 MPa pressure differential and a 0.125 {micro}m width membrane, the simulated water flux is calculated to be 1.4 x 10{sup -6} m/s, which is in fair agreement with an experimental flux measurement of 7.7 x 10{sup -6} m/s.

Harder, E.; Walters, D. E.; Bodnar, Y. D.; Faibish, R. S.; Roux, B. (Nuclear Engineering Division); (Univ. of Chicago); (Rosalind Franklin Univ. of Medicine and Science)

2009-07-30T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


41

An experimental investigation of the dynamics of submarine leveed channel initiation as sediment-laden density currents experience sudden unconfinement  

SciTech Connect

Leveed submarine channels play a critical role in the transfer of sediment from the upper continental slopes to interslope basins and ultimately deepwater settings. Despite a reasonable understanding of how these channels grow once established, how such channels initiate on previously unchannelized portions of the seafloor remains poorly understood. We conducted a series of experiments that elucidate the influence of excess density relative to flow velocity on the dynamics of, and depositional morphologies arising from, density currents undergoing sudden unconfinement across a sloped bed. Experimental currents transported only suspended sediment across a non-erodible substrate. Under flow conditions ranging from supercritical to subcritical (bulk Richardson numbers of 0.02 to 1.2) our experiments failed to produce deposits resembling or exhibiting the potential to evolve into self-formed leveed channels. In the absence of excess density, a submerged sediment-laden flow produced sharp crested lateral deposits bounding the margins of the flow for approximately a distance of two outlet widths down basin. These lateral deposits terminated in a centerline deposit that greatly exceeded marginal deposits in thickness. As excess density increased relative to the outlet velocity, the rate of lateral spreading of the flow increased relative to the downstream propagation of the density current, transitioning from a narrow flow aligned with the channel outlet to a broad radially expanding flow. Coincident with these changes in flow dynamics, the bounding lateral deposits extended for shorter distances, had lower, more poorly defined crests that were increasingly wider in separation than the initial outlet, and progressively became more oblong rather than linear. Based on our results, we conclude that leveed channels cannot initiate from sediment-laden density currents under strictly depositional conditions. Partial confinement of these currents appears to be necessary to establish the hydrodynamic conditions needed for sediment deposition along the margins of a density current which ultimately may evolve into confining levees. We suggest that erosion into a previously unchannelized substrate is the mostly likely source of this partial confinement.

Rowland, Joel C [Los Alamos National Laboratory; Hilley, George E [STANFORD UNIV; Fildani, Andrea [CHEVRON ETC

2009-01-01T23:59:59.000Z

42

Community Academic Profile Jon D. Fuller, MD  

E-Print Network (OSTI)

-1987 University of Utah School of Medicine MD Salt Lake City, Utah 1979-1983 University of Wyoming BS with honors-2001 Education & Community Professional Education Fellowship, Charles A. Dana. Foundation Fellowship Laramie, Wyoming Zoology/Physiology PROFESSIONAL TRAINING 1992-1993 Stanford University Charles A. Dana

Ford, James

43

Community Academic Profile Mina Charon, MD  

E-Print Network (OSTI)

.S., University of California, Davis, CA, 1992 Community & International Work RotaCare Free Clinic in Mountain View, CA Scientific Focus Publications Charon, M. Chapter on Yucca roots. In: Rotblatt MD, Ziment I Treadmill Testing · Medical staff scheduling VOLUNTEER: · RotaCare Free Clinic in Mountain View, California

Ford, James

44

Heart Valve Disease James S. Gammie, MD  

E-Print Network (OSTI)

Heart Valve Disease James S. Gammie, MD Professor and Chief Division of Cardiac Surgery University USA Source: CDC #12;#12;CARDIOTHORACIC SURGEON: A SURGEON THAT TREATS HEART AND LUNG DISEASE #12;Valvular Heart Disease: Common and Under-diagnosed 0 2 4 6 8 10 12 14 18 - 44 45 - 54 55 - 64 65 - 74 > 75

Weber, David J.

45

Strategic Plan Update Lydia Pleotis Howell MD  

E-Print Network (OSTI)

diagnostic testing that is tailored to the prevention and management of disease. 4. Develop a culture....where are we at and what have we accomplished?? #12; Maximized resources, efficiency and effectiveness CultureStrategic Plan Update 2014-2015 Lydia Pleotis Howell MD Professor and Chair Pathology

Leistikow, Bruce N.

46

Strategic Plan Update Lydia Pleotis Howell MD  

E-Print Network (OSTI)

diagnostic testing that is tailored to the prevention and management of disease. 4. Develop a culture....where are we at and what have we accomplished?? #12; Maximized resources, efficiency and effectiveness CultureStrategic Plan Update 2013-2014 Lydia Pleotis Howell MD Professor and Chair Pathology

Leistikow, Bruce N.

47

Marylee M. Rothschild, MD Louisville, Kentucky  

E-Print Network (OSTI)

, which results in respiratory problems from indoor air pollution as well as burns. HELPS has installed Brookfield, Wisconsin Daniel L. Wegg, MD Winchester, Indiana Brett A. Wyrick, DO Hilo, Hawaii Solomon Adu the health effects of the stove program through a comparison of medical diagnoses before and after

48

Diffraction-Based Density Restraints for Membrane and Membrane-Peptide Molecular Dynamics Simulations  

E-Print Network (OSTI)

or neutron scattering-length density projected along the bilayer normal (5). These profiles represent, California; and z NIST Center for Neutron Research, National Institute of Standards and Technology. INTRODUCTION X-ray and neutron diffraction are commonly used for studying the structure of membrane systems (1

White, Stephen

49

Modeling of interface cracking in copper–graphite composites by MD and CFE method  

Science Journals Connector (OSTI)

Abstract Molecular dynamics (MD) method was used to study mechanical properties of copper–graphite composite interface. Mode I fracture of the interface of copper–graphite composite was modeled by considering fixed and free boundary conditions, which means slipping constraint conditions for atomic layers in the composite. The stress near crack tip and the energy changes of the system are obtained. Then a cohesive traction–separation law of copper–graphite interface can also be obtained by using the MD simulation. For the purpose of comparisons, a modeling of interfacial fracture of the composite by using a zero-thickness cohesive finite element (CFE) was carried out. It is found that there is a stress concentration but no singularity for the normal stress at the crack tip in interface obtained by using the present MD simulation and CFE method. While in the interface away from the crack tip, the obtained stress is consistent with the solution of classical interfacial fracture mechanics.

Shi-Jun Guo; Qing-Sheng Yang; X.Q. He; K.M. Liew

2014-01-01T23:59:59.000Z

50

DOE - Office of Legacy Management -- Johns Hopkins University - MD 02  

Office of Legacy Management (LM)

Johns Hopkins University - MD 02 Johns Hopkins University - MD 02 FUSRAP Considered Sites Site: JOHNS HOPKINS UNIVERSITY (MD.02 ) Eliminated from further consideration under FUSRAP Designated Name: Not Designated Alternate Name: None Location: Baltimore , Maryland MD.02-1 Evaluation Year: 1987 MD.02-2 Site Operations: Conducted spectroscopic studies under contract number AT(49-1)-309. MD.02-1 Site Disposition: Eliminated - Potential for contamination considered remote based on limited quantities of material used in a controlled environment MD.02-2 Radioactive Materials Handled: Yes Primary Radioactive Materials Handled: Tritium MD.02-1 Radiological Survey(s): None Indicated Site Status: Eliminated from further consideration under FUSRAP Also see Documents Related to JOHNS HOPKINS UNIVERSITY

51

Dynamical Monte Carlo study of equilibrium polymers: Effects of high density and ring formation  

Science Journals Connector (OSTI)

An off-lattice Monte Carlo algorithm for solutions of equilibrium polymers (EPs) is proposed. At low and moderate densities this is shown to reproduce faithfully the (static) properties found recently for flexible linear EPs using a lattice model. The molecular weight distribution (MWD) is well described in the dilute limit by a Schultz-Zimm distribution and becomes purely exponential in the semidilute limit. Additionally, very concentrated molten systems are studied. The MWD remains a pure exponential in contrast to recent claims. The mean chain mass is found to increase faster with density than in the semidilute regime due to additional entropic interactions generated by the dense packing of spheres. We also consider systems in which the formation of rings is allowed so that both the linear chains and the rings compete for the monomers. In agreement with earlier predictions the MWD of the rings reveals a strong singularity whereas the MWD of the coexisting linear chains remains essentially unaffected.

A. Milchev; J. P. Wittmer; D. P. Landau

2000-03-01T23:59:59.000Z

52

E-Print Network 3.0 - alan menter md Sample Search Results  

NLE Websites -- All DOE Office Websites (Extended Search)

MD (Chair) Psychiatry Psychiatry Marie Acierno, MD Ophthalmology... Ophthalmology David Smith, MD ... Source: Louisiana State University Health Sciences Center in New...

53

Phase separation, density fluctuation, and critical dynamics of N2 in aerogel  

Science Journals Connector (OSTI)

Light scattering was used to study N2 confined in aerogel. We find evidence of liquid-vapor phase separation that terminates at a critical point. Whereas the width of the coexistence curves is substantialy reduced relative to bulk N2, the shape of the coexistence curve is similar to that found for the bulk. Photon correlation spectroscopy shows that the density fluctuations decay algebraically in time, a result consistent with the random-field Ising model.

A. P. Y. Wong; S. B. Kim; W. I. Goldburg; M. H. W. Chan

1993-02-15T23:59:59.000Z

54

Modelling of the internal dynamics and density in a tens of joules plasma focus device  

SciTech Connect

Using MHD theory, coupled differential equations were generated using a lumped parameter model to describe the internal behaviour of the pinch compression phase in plasma focus discharges. In order to provide these equations with appropriate initial conditions, the modelling of previous phases was included by describing the plasma sheath as planar shockwaves. The equations were solved numerically, and the results were contrasted against experimental measurements performed on the device PF-50J. The model is able to predict satisfactorily the timing and the radial electron density profile at the maximum compression.

Marquez, Ariel [CNEA and Instituto Balseiro, 8402 Bariloche (Argentina); Gonzalez, Jose [INVAP-CONICET and Instituto Balseiro, 8402 Bariloche, Argentina. (Argentina); Tarifeno-Saldivia, Ariel; Pavez, Cristian; Soto, Leopoldo [CCHEN, Comision Chilena de Energia Nuclear, Casilla 188-D, Santiago (Chile); Center for Research and Applications in Plasma Physics and Pulsed Power, P4 (Chile); Clausse, Alejandro [CNEA-CONICET and Universidad Nacional del Centro, 7000 Tandil (Argentina)

2012-01-15T23:59:59.000Z

55

Modelling of the internal dynamics and density in a tens of joules plasma focus device  

Science Journals Connector (OSTI)

Using MHD theory coupled differential equations were generated using a lumped parameter model to describe the internal behaviour of the pinch compression phase in plasma focus discharges. In order to provide these equations with appropriate initial conditions the modelling of previous phases was included by describing the plasma sheath as planar shockwaves. The equations were solved numerically and the results were contrasted against experimental measurements performed on the device PF-50J. The model is able to predict satisfactorily the timing and the radial electron density profile at the maximum compression.

Ariel Márquez; José González; Ariel Tarifeño-Saldivia; Cristian Pavez; Leopoldo Soto; Alejandro Clausse

2012-01-01T23:59:59.000Z

56

DOE - Office of Legacy Management -- Maryland Disposal Site - MD 05  

Office of Legacy Management (LM)

Maryland Disposal Site - MD 05 Maryland Disposal Site - MD 05 FUSRAP Considered Sites Site: MARYLAND DISPOSAL SITE (MD.05 ) Eliminated from consideration under FUSRAP Designated Name: Not Designated Alternate Name: None Location: Baltimore - Vicinity , Maryland MD.05-1 Evaluation Year: 1989 MD.05-1 Site Operations: Proposed disposal site - never developed. MD.05-1 Site Disposition: Eliminated Radioactive Materials Handled: None Indicated Primary Radioactive Materials Handled: None Indicated Radiological Survey(s): None Indicated Site Status: Eliminated from consideration under FUSRAP Also see Documents Related to MARYLAND DISPOSAL SITE MD.05-1 - Report (DOE/OR/20722-131 Revision 0); Site Plan for the Maryland Disposal Site; April 1989 Historical documents may contain links which are no longer valid or to

57

Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework  

SciTech Connect

This article presents a time dependent density functional theory (TDDFT) implementation to propagate the Kohn-Sham equations in real time, including the effects of a molecular environment through a Quantum-Mechanics Molecular-Mechanics (QM-MM) hamiltonian. The code delivers an all-electron description employing Gaussian basis functions, and incorporates the Amber force-field in the QM-MM treatment. The most expensive parts of the computation, comprising the commutators between the hamiltonian and the density matrix—required to propagate the electron dynamics—, and the evaluation of the exchange-correlation energy, were migrated to the CUDA platform to run on graphics processing units, which remarkably accelerates the performance of the code. The method was validated by reproducing linear-response TDDFT results for the absorption spectra of several molecular species. Two different schemes were tested to propagate the quantum dynamics: (i) a leap-frog Verlet algorithm, and (ii) the Magnus expansion to first-order. These two approaches were confronted, to find that the Magnus scheme is more efficient by a factor of six in small molecules. Interestingly, the presence of iron was found to seriously limitate the length of the integration time step, due to the high frequencies associated with the core-electrons. This highlights the importance of pseudopotentials to alleviate the cost of the propagation of the inner states when heavy nuclei are present. Finally, the methodology was applied to investigate the shifts induced by the chemical environment on the most intense UV absorption bands of two model systems of general relevance: the formamide molecule in water solution, and the carboxy-heme group in Flavohemoglobin. In both cases, shifts of several nanometers are observed, consistently with the available experimental data.

Morzan, Uriel N.; Ramírez, Francisco F.; Scherlis, Damián A., E-mail: damian@qi.fcen.uba.ar, E-mail: mcgl@qb.ffyb.uba.ar [Departamento de Química Inorgánica, Analítica y Química Física/INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. II, Buenos Aires (C1428EHA) (Argentina); Oviedo, M. Belén; Sánchez, Cristián G. [Departamento de Matemática y Física, Facultad de Ciencias Químicas, INFIQC, Universidad Nacional de Córdoba, Ciudad Universitaria, X5000HUA Córdoba (Argentina)] [Departamento de Matemática y Física, Facultad de Ciencias Químicas, INFIQC, Universidad Nacional de Córdoba, Ciudad Universitaria, X5000HUA Córdoba (Argentina); Lebrero, Mariano C. González, E-mail: damian@qi.fcen.uba.ar, E-mail: mcgl@qb.ffyb.uba.ar [Instituto de Química y Fisicoquímica Biológicas, IQUIFIB, CONICET (Argentina)] [Instituto de Química y Fisicoquímica Biológicas, IQUIFIB, CONICET (Argentina)

2014-04-28T23:59:59.000Z

58

Thermodynamic properties and shear viscosity over entropy density ratio of nuclear fireball in a quantum-molecular dynamics model  

E-Print Network (OSTI)

Thermodynamic and transport properties of nuclear fireball created in the central region of heavy-ion collisions below 400 MeV/nucleon are investigated within the isospin-dependent quantum molecular dynamic (IQMD) model. These properties including the density, temperature, chemical potential, entropy density ($s$) and shear viscosity ($\\eta$), are calculated by a generalized hot Thomas Fermi formulism and a parameterized function, which was developed by Danielewicz. As the collision goes on, a transient minimal $\\eta/s=5/4\\pi-10/4\\pi$ occurs in the largest compression stage. Besides, the relationship of $\\eta/s$ to temperature ($T$) in the freeze-out stage displays a local minimum which is about 9-20 times $1/4\\pi$ around $T$ = 8-12 MeV, which can be argued as indicative of a liquid gas phase transition. In addition, the influences of nucleon-nucleon (NN) cross section ($\\sigma_{NN}$) and symmetry energy coefficient ($C_{s}$) are also discussed, and it is found that the results are sensitive to $\\sigma_{NN}$ but not to $C_{s}$.

C. L. Zhou; Y. G. Ma; D. Q. Fang; G. Q. Zhang

2012-12-20T23:59:59.000Z

59

Phenomenology of Psychogenic Movement Disorders in Children Joseph Ferrara, MD and Joseph Jankovic, MD  

E-Print Network (OSTI)

Phenomenology of Psychogenic Movement Disorders in Children Joseph Ferrara, MD and Joseph Jankovic little has been published regarding the frequency and phenomenology of PMDs in children. We reviewed (61) 14 (26) 7 (13) Objective: To assess the frequency and phenomenology of psychogenic movement

Lichtarge, Olivier

60

DOE - Office of Legacy Management -- Max Zuckerman and Sons Inc - MD 04  

Office of Legacy Management (LM)

Inc - MD 04 Inc - MD 04 FUSRAP Considered Sites Site: MAX ZUCKERMAN & SONS, INC. (MD.04 ) Eliminated from consideration under FUSRAP Designated Name: Not Designated Alternate Name: Maryland Alloys Corporation MD.04-1 Location: 5245 Fairlawn Avenue , Baltimore , Maryland MD.04-2 Evaluation Year: 1994 MD.04-1 MD.04-3 Site Operations: Scrap metals broker that arranged purchases of materials for third party buyers. MD.04-2 MD.04-4 Site Disposition: Eliminated - Potential for contamination remote MD.04-3 Radioactive Materials Handled: Yes Primary Radioactive Materials Handled: Uranium (Q-11) Oxide/Residue MD.04-2 MD.04-4 Radiological Survey(s): Yes MD.04-1 Site Status: Eliminated from consideration under FUSRAP MD.04-3 Also see Documents Related to MAX ZUCKERMAN & SONS, INC.

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


61

The evolution of solid density within a thermal explosion II. Dynamic proton radiography of cracking and solid consumption by burning  

SciTech Connect

We report proton transmission images obtained subsequent to the laser assisted thermal ignition of a sample of PBX 9501 (a plastic bonded formulation of the explosive nitramine octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)). We describe the laser assisted thermal ignition technique as a means to synchronize a non-linear thermal ignition event while preserving the subsequent post-ignition behavior. We have obtained dynamic proton transmission images at two spatial magnifications and viewed both the radial and transverse axis of a solid cylindrical sample encased in aluminum. Images have been obtained with 3 to 15 {mu}s temporal resolution and approximately 100 {mu}m spatial resolution at the higher magnification. We observe case expansion from very early in the experiment, until case fragmentation. We observe spatially anisotropic features in the transmission which we attribute to cracking in the solid explosive, in agreement with previous measurements conducted on two dimensional samples with optical viewing. Digital analysis of the images also reveals spatially isotropic features which we attribute to the evolution of the loss of density by burning subsequent to thermal ignition.

Smilowitz, L.; Henson, B. F.; Romero, J. J.; Asay, B. W.; Saunders, A.; Merrill, F. E.; Morris, C. L.; Kwiatkowski, K.; Grim, G.; Mariam, F.; Schwartz, C. L.; Hogan, G.; Nedrow, P.; Murray, M. M.; Thompson, T. N.; Espinoza, C.; Lewis, D.; Bainbridge, J.; McNeil, W.; Rightley, P. [Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); and others

2012-05-15T23:59:59.000Z

62

Ad hoc continuum-atomistic thermostat for modeling heat flow in molecular dynamics simulations  

E-Print Network (OSTI)

Ad hoc continuum-atomistic thermostat for modeling heat flow in molecular dynamics simulations J 2004) An ad hoc thermostating procedure that couples a molecular dynamics (MD) simulation

Brenner, Donald W.

63

NAMD - The Engine for Large-Scale Classical MD Simulations of Biomolecular  

NLE Websites -- All DOE Office Websites (Extended Search)

NAMD NAMD NAMD - The Engine for Large-Scale Classical MD Simulations of Biomolecular Systems Based on a Polarizable Force Field PI Name: Benoit Roux PI Email: roux@uchicago.edu Institution: Argonne National Laboratory & University of Chicago Allocation Program: ESP Allocation Hours at ALCF: 80 Million Year: 2010 to 2013 Research Domain: Biological Sciences Biology, at the atomic and molecular level, is governed by complex interactions involving a large number of key constituents, including water, ions, proteins, nucleic acids, and lipid membranes. The goal of this project is to develop new technologies to simulate virtual models of biomolecular systems with an unprecedented accuracy. Large-scale molecular dynamics (MD) simulations based on atomic models play an increasingly

64

Lattice Boltzmann versus Molecular Dynamics Simulation of Nanoscale Hydrodynamic Flows  

SciTech Connect

A fluid flow in a simple dense liquid, passing an obstacle in a two-dimensional thin film geometry, is simulated by molecular dynamics (MD) computer simulation and compared to results of lattice Boltzmann (LB) simulations. By the appropriate mapping of length and time units from LB to MD, the velocity field as obtained from MD is quantitatively reproduced by LB. The implications of this finding for prospective LB-MD multiscale applications are discussed.

Horbach, Juergen [Institut fuer Physik, Johannes-Gutenberg-Universitaet Mainz, Staudinger Weg 7, D-55099 Mainz (Germany); Succi, Sauro [Istituto Applicazioni Calcolo, CNR, Via le del Policlinico 137, 00161, Rome (Italy)

2006-06-09T23:59:59.000Z

65

DOE - Office of Legacy Management -- Armco-Rustless Iron and Steel - MD 03  

Office of Legacy Management (LM)

Armco-Rustless Iron and Steel - MD Armco-Rustless Iron and Steel - MD 03 FUSRAP Considered Sites Site: Armco-Rustless Iron & Steel (MD.03 ) Eliminated from consideration under FUSRAP Designated Name: Not Designated Alternate Name: ARMCO Baltimore Works MD.03-1 Location: Baltimore , Maryland MD.03-2 Evaluation Year: 1987 MD.03-1 Site Operations: Test rolling of uranium billets. MD.03-2 MD.03-3 Site Disposition: Eliminated - Potential for contamination remote due to limited quantity of material and duration of test MD.03-1 Radioactive Materials Handled: Yes Primary Radioactive Materials Handled: Uranium MD.03-2 Radiological Survey(s): Health and safety monitoring conducted during operations MD.03-2 Site Status: Eliminated from consideration under FUSRAP MD.03-1 Also see

66

Serial Intraoperative MR Imaging of Brain Shift Arya Nabavi, M.D.1  

E-Print Network (OSTI)

Serial Intraoperative MR Imaging of Brain Shift Arya Nabavi, M.D.1 , Peter McL. Black, M.D. Ph.D.1 , David T. Gering, M.S.4 , Carl-Fredrik Westin, Ph.D3 , Vivek Mehta, M.D.1 , Richard S. Pergolizzi Jr., M, M.D., Ph.D.2 , William M. Wells III, Ph.D4 ., Ron Kikinis, M.D.3 , Ferenc A. Jolesz, M.D.3 1

67

Terrigal Burn MD Lean Physician Champion  

E-Print Network (OSTI)

Scientific reductionism is not definitive: dynamic, adaptive and interrelated systems, models of individuals of the processes of work, and the processes that support those processes, to support the people who create value for the patient (caregivers) 11 #12;lean six sigma Continuous improvement Process improvement The xx Way

Soloveichik, David

68

Upper limit on the gas density in the Beta-Pictoris system: On the effect of gas drag on the dust dynamics  

E-Print Network (OSTI)

We investigate in this paper the effect of gas drag on the dynamics of the dust particles in the edge-on Beta-Pictoris disc in order to derive an upper limit on the mass of gas in this system. Our study is motivated by the large uncertainties on the amount of gas in the Beta-Pictoris disc currently found in the literature. The dust particles are assumed to originate from a colliding annulus of planetesimals peaked around 100AU from the central star as proposed by Augereau et al.(2001). We consider the various gas densities that have been inferred from independent observing techniques and we discuss their impact on the dust dynamics and on the disc profile in scattered light along the midplane. We show that the observed scattered light profile of the disc cannot be properly reproduced if hydrogen gas number density at 117AU exceeds 10**4 cm**-3. This corresponds to an upper limit on the total gas mass of about 0.4 Mearth assuming the gas density profile inferred by Brandeker et al.(2004) and thus to a gas to dust mass ratio smaller than 1. Our approach therefore provides an independent diagnostic for a gas depletion in the Beta-Pictoris system relative to the dust disc. Such an approach could also be used to constrain the gas content of recently identified systems like the edge-on disc around AUmic.

P. Thebault; J. -C Augereau

2005-02-22T23:59:59.000Z

69

Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone  

Science Journals Connector (OSTI)

The potential for first-princples molecular dynamics simulations to predict thermal-motion parameters has been illustrated by good agreement between theoretical and neutron-diffraction-determined anisotropic displacement parameters of benzophenone.

Reilly, A.M.

2013-04-18T23:59:59.000Z

70

A molecular dynamics study of polymer/graphene interfacial systems  

SciTech Connect

Graphene based polymer nanocomposites are hybrid materials with a very broad range of technological applications. In this work, we study three hybrid polymer/graphene interfacial systems (polystyrene/graphene, poly(methyl methacrylate)/graphene and polyethylene/graphene) through detailed atomistic molecular dynamics (MD) simulations. Density profiles, structural characteristics and mobility aspects are being examined at the molecular level for all model systems. In addition, we compare the properties of the hybrid systems to the properties of the corresponding bulk ones, as well as to theoretical predictions.

Rissanou, Anastassia N.; Harmandaris, Vagelis [Department of Mathematics and Applied Mathematics, University of Crete, GR-71409, Heraklion, Crete, Greece and Institute of Applied and Computational Mathematics (IACM), Foundation for Research and Technology Hellas (FORTH), GR-71110, Heraklion, Cret (Greece)

2014-05-15T23:59:59.000Z

71

A computable evolution equation for the joint response-excitation probability density function of stochastic dynamical systems  

Science Journals Connector (OSTI)

...on the extended probability space consisting...response-excitation statistics. In particular...in the extended probability space consisting...response-excitation statistics, the standard...of the response probability density function...The relevant statistics, i.e. the mean...

2012-01-01T23:59:59.000Z

72

X–ray and neutron diffraction studies and MD simulation of atomic configurations in polyamorphic Y2O3-Al2O3 systems  

Science Journals Connector (OSTI)

...McMillan and David C. Clary X-ray and neutron diffraction studies and MD simulation...new results of structural studies using neutron and high-energy X-ray diffraction...pair-correlation functions obtained from X-ray and neutron scattering data. Unexpectedly large density...

2005-01-01T23:59:59.000Z

73

MD Simulation Study of the Influence of Branch Content on Relaxation and Crystallization of Branched Polyethylene Chains with Uniform Branch Distribution  

E-Print Network (OSTI)

of Branched Polyethylene Chains with Uniform Branch Distribution I. A. HUSSEIN, B. F. ABU-SHARKH* Department-density polyethylene (LLDPE) chains with different levels of branch content (BC), ranging from 10 to 80 branches/1000 C words: MD simulation, Polyethylene, branch content, chain conformation, radius of gyration

Hussein, Ibnelwaleed A.

74

TO J. A. QuigUy, M.D. NATIONALLPADCW~  

Office of Legacy Management (LM)

J. A. QuigUy, M.D. J. A. QuigUy, M.D. NATIONALLPADCW~ OF oliI0 Cincbnati 39, Ohio September 23, 1960 TRIP RBPCRT TO PIONRBR DIVISION, BENDIX AVI4TIONC~ ION, DAVBNPQRT, SOWA,oNSEPTEMBR6-9,196O F. J. Klein CENTRAL FILE The purpose of this trip was tot (1) determine if a Bendix ronic energy cleaning system can clean uranium-contaminated drums to the extent of rcduciug the @ha ccmtazuinatiou level belav that required for sale as %oa-contaminatecl** by AEC Manual Chapter 5182-0s UOOO a dMlOO& average and at peak not more than 25,OOO a d~lOOcm2, and (2) observe . the health and safety aspects of the wotk and insure the adequate decontauimtiou of the machinery, tools, equi~t, aud teat area. This waa a wet operation Md the tauk waa not ventilated; hawever, should

75

A method to simulate linear stability of impulsively accelerated density interfaces in ideal-MHD and gas dynamics  

Science Journals Connector (OSTI)

We present a numerical method to solve the linear stability of impulsively accelerated density interfaces in two dimensions such as those arising in the Richtmyer-Meshkov instability. The method uses an Eulerian approach, and is based on an upwind method ... Keywords: 02.60.Cb, 04.30.Nk, 47.11.Df, 47.20.Cq, 52.57.Fg, Numerical linear stability, Richtmyer-Meshkov, Upwind method

Ravi Samtaney

2009-10-01T23:59:59.000Z

76

DOE - Office of Legacy Management -- Bendix Corp Frieze Division - MD 0-01  

Office of Legacy Management (LM)

Bendix Corp Frieze Division - MD Bendix Corp Frieze Division - MD 0-01 FUSRAP Considered Sites Site: BENDIX CORP., FRIEZE DIVISION (MD.0-01 ) Eliminated from further consideration under FUSRAP Designated Name: Not Designated Alternate Name: None Location: Baltimore , Maryland MD.0-01-1 Evaluation Year: 1987 MD.0-01-3 Site Operations: Produced "classified units" believed to be electronics components - no radioactive materials involved. MD.0-01-1 MD.0-01-3 Site Disposition: Eliminated - No radioactive materials handled at this site MD.0-01-3 Radioactive Materials Handled: No Primary Radioactive Materials Handled: None MD.0-01-3 Radiological Survey(s): No Site Status: Eliminated from further consideration under FUSRAP Also see Documents Related to BENDIX CORP., FRIEZE DIVISION

77

DOE - Office of Legacy Management -- Naval Ordnance Laboratory - MD 0-03  

Office of Legacy Management (LM)

Ordnance Laboratory - MD 0-03 Ordnance Laboratory - MD 0-03 FUSRAP Considered Sites Site: NAVAL ORDNANCE LABORATORY (MD.0-03 ) Eliminated from further consideration under FUSRAP - Referred to DOD Designated Name: Not Designated Alternate Name: Naval Ordnance Laboratory - White Oak Location: White Oak Area , Silver Spring , Maryland MD.0-03-1 MD.0-03-2 Evaluation Year: 1987 MD.0-03-2 Site Operations: Research and development - may have involved radioactive materials because the site was identified on a 1955 Accountability Station List. MD.0-03-1 Site Disposition: Eliminated - NRC licensed MD.0-03-2 Radioactive Materials Handled: None Specifically Identified Primary Radioactive Materials Handled: None specifically indicated Radiological Survey(s): None Indicated Site Status: Eliminated from further consideration under FUSRAP - Referred to DOD MD.0-03-2

78

Correlation Effects in Diffusion of CH4/CF4 Mixtures in MFI Zeolite. A Study Linking MD Simulations with the Maxwell?Stefan Formulation  

Science Journals Connector (OSTI)

Correlation effects in diffusion of CH4 and CF4 in MFI zeolite have been investigated with the help of molecular dynamics (MD) simulations and the Maxwell?Stefan (M?S) formulation. For single-component diffusion, the correlations are captured by the self-...

Anastasios I. Skoulidas; David S. Sholl; Rajamani Krishna

2003-08-08T23:59:59.000Z

79

A time-dependent momentum-space density functional theoretical approach for electron transport dynamics in molecular devices  

E-Print Network (OSTI)

the Fermi energy. The eigen- value equation for the eigenfunctions is obtained by setting t= 0 in eq. (3) and replacing the term on the left-hand side of eq. (3) with E?(0). Note that VD(t) = 0 when t= 0. Applying the second-order split-operator method [31...), central (C), and right (R) zones [8–14]. The C zone is chosen to include the molecule and some atomic layers of the electrodes so that the Hamiltonian and the electron density of the L and R zones (the semi-infinite electrodes) are accurately described...

Chu, Shih-I; Zhou, Zhongyuan

2009-10-27T23:59:59.000Z

80

MD6151-8-10 Murdoch Counselling Service  

E-Print Network (OSTI)

MD6151-8-10 Murdoch Counselling Service Stress management What is stress? Stress is the way your to gather physical and emotional energy which helps you deal with changes and challenges in your daily life which drains you of emotional and physical energy. How is university stressful? University life can

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


81

GRANT AWARDS Justin Annes, MD, PhD  

E-Print Network (OSTI)

Therapy POSTDOCS AWARDS Joseph Cheng, PhD, MEng, BS Postdoctoral fellow, Radiology Pediatric Radiology, Pediatrics Gastroenterology Project: Translational Studies using Immune and Microbiota markers in Vancomycin-treated Children with GI disease Adam Frymoyer, MD Instructor, Pediatrics General Pediatrics & Neonatal

Bejerano, Gill

82

Joseph P. Vacanti, MD Chief of Pediatric Surgery  

E-Print Network (OSTI)

, neurosurgery, radiology, pediatric intensive care, genetic counseling, social work and palliative careJoseph P. Vacanti, MD Chief of Pediatric Surgery and Surgeon-in-Chief MassGeneral Hospital Pediatrics Debra Burke, RN, MSN, MBA Associate Chief Nurse Chiefs' Notes To provide optimal support

Mootha, Vamsi K.

83

Induced crystallization of single-chain polyethylene on a graphite surface: Molecular dynamics simulation  

Science Journals Connector (OSTI)

Molecular dynamics (MD) simulations have been carried out on the crystallization of single-chain polyethylene (PE) which was adsorbed on a graphite (001) surface on one side and exposed to vacuum on the other at different temperatures. The MD simulation data have been analyzed to provide information about the crystallization process of polymer adsorbed on the solid substrate. The isothermal crystallization of PE proceeds in two steps: (1) adsorption and (2) orientation. The results detail the radial density distribution function, ordered parameters, local bond-orientational order parameters, and the local properties displayed in layers of the polymer parallel to the graphite and vacuum interfaces. It was also shown that the film thickness affected the critical crystallization temperature of the adsorbed polymer on the substrate surface. Furthermore, the influence of the graphite surface area on the crystallization of PE is discussed by comparing the crystallinity evolution of PE on graphite with different coverage.

Hua Yang (??); Xiao Jun Zhao (???); Miao Sun (??)

2011-07-14T23:59:59.000Z

84

Influence of longitudinal isotope substitution on the thermal conductivity of carbon nanotubes: Results of nonequilibrium molecular dynamics and local density functional calculations  

SciTech Connect

We report reverse nonequilibrium molecular dynamics calculations of the thermal conductivity of isotope substituted (10,10) carbon nanotubes (CNTs) at 300 K. {sup 12}C and {sup 14}C isotopes both at 50% content were arranged either randomly, in bands running parallel to the main axis of the CNTs or in bands perpendicular to this axis. It is found that the systems with randomly distributed isotopes yield significantly reduced thermal conductivity. In contrast, the systems where the isotopes are organized in patterns parallel to the CNTs axis feature no reduction in thermal conductivity when compared with the pure {sup 14}C system. Moreover, a reduction of approximately 30% is observed in the system with the bands of isotopes running perpendicular to the CNT axis. The computation of phonon dispersion curves in the local density approximation and classical densities of vibrational states reveal that the phonon structure of carbon nanotubes is conserved in the isotope substituted systems with the ordered patterns, yielding high thermal conductivities in spite of the mass heterogeneity. In order to complement our conclusions on the {sup 12}C-{sup 14}C mixtures, we computed the thermal conductivity of systems where the {sup 14}C isotope was turned into pseudo-atoms of 20 and 40 atomic mass units.

Leroy, Frédéric, E-mail: f.leroy@theo.chemie.tu-darmstadt.de; Böhm, Michael C., E-mail: boehm@theo.chemie.tu-darmstadt.de [Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, D-64287 Darmstadt (Germany); Schulte, Joachim [Bruker Biospin GmbH, Silberstreifen, D-76287 Rheinstetten (Germany)] [Bruker Biospin GmbH, Silberstreifen, D-76287 Rheinstetten (Germany); Balasubramanian, Ganesh [Department of Mechanical Engineering, Iowa State University, Ames, Iowa 50011 (United States)] [Department of Mechanical Engineering, Iowa State University, Ames, Iowa 50011 (United States)

2014-04-14T23:59:59.000Z

85

Asbestos-related diseases in automobile mechanics Jacques Ameille, MD1  

E-Print Network (OSTI)

1 Asbestos-related diseases in automobile mechanics Jacques Ameille, MD1 , Nicole Rosenberg, MD2-related diseases in automobile mechanics Corresponding author Jacques Ameille, MD, Unité de pathologie plaques, automobile mechanics, HRCT inserm-00671970,version1-20Feb2012 Author manuscript, published

Paris-Sud XI, Université de

86

Molecular dynamics investigations of modulated phases in organic materials  

Science Journals Connector (OSTI)

Molecular dynamics (MD) has evolved into a reliable technique for simulating incommensurate modulated phases. The application of a compensating external pressure tensor to organic materials allows a better fit to the experimental measurements. An overview of the MD method and its applications is presented here.

Pan, Y.

2004-12-22T23:59:59.000Z

87

Structural transformation in densified silica glass: A molecular-dynamics study  

Science Journals Connector (OSTI)

Pressure-induced structural transformation and the concomitant loss of intermediate-range order (IRO) in high-density SiO2 glass are investigated with the molecular-dynamics (MD) approach. The MD simulations cover a wide range of mass densities—from normal density (2.20 g/cm3) to the density corresponding to stishovite (4.28 g/cm3). This twofold increase in the density produces significant changes in the short-range order and intermediate-range order. As the density increases from 2.20 to 4.28 g/cm3, the Si-O bond length increases from 1.61 to 1.67 Å, the Si-O and O-O coordinations change from 4 to 5.8 and from 6 to 12, respectively, and the O-Si-O bond angle changes from 109° to 90°. These results provide firm evidence of structural transition from a corner-sharing Si(O1/2)4 tetrahedral network to a network of Si(O1/3)6 octahedra jointed at corners and edges. At normal density, the first sharp diffraction peak (FSDP) in the static structure factor S(q) is at 1.6 A?-1 whereas under pressure the height of the FSDP is considerably diminished and its position shifts to larger q values. At a density of 2.64 g/cm3, a peak in S(q) appears at 2.85 A?-1. The height of this peak grows as the density increases. All of these results are in agreement with the recent high-pressure x-ray measurements on SiO2 glass.

Wei Jin; Rajiv K. Kalia; Priya Vashishta; José P. Rino

1994-07-01T23:59:59.000Z

88

Abstract 1277: The association between seasonality, vitamin D and calcium intake and mammographic density in Norwegian postmenopausal women  

Science Journals Connector (OSTI)

...Health Economic and Drug Unit, Oslo, Norway, Norway. Background: Mammographic density (MD...obtained, as well as vitamin D intake, energy and calcium intake in a population of women from Norway, a country with limited sunlight exposure...

Merete Ellingjord-Dale; Isabel dos Santos Silva; Tom Grotmol; Amrit Kaur Sakhi; Samera Qureshi; Solveig Hofvind; Marianne Skov Markussen; Elisabeth Couto; Lene Frost Andersen; Giske Ursin; and Giske Ursin

2014-10-01T23:59:59.000Z

89

Dynamic  

Office of Legacy Management (LM)

Dynamic Dynamic , and Static , Res.ponse of the Government Oil Shale Mine at ' , . , Rifle, Colorado, to the Rulison Event. , . ; . . DISCLAIMER Portions of this document may be illegible in electronic image products. Images are produced from the best available original document. p ( y c - - a 2-1 0 -4- REPORT AT (29-2) 914 USBM 1 0 0 1 UNITED STATES DEPARTMENT O F THE I NTERIOR BUREAU OF MINES e s.09 P. L. R U S S E L L RESEARCH D l RECTOR Februory 2, lB7O DYNAMIC AND STATIC RESPONSE 'OF THE GOVERNMENT OIL SHALE MINE A T RIFLE, COLORADO, T O THE, RULISON EVENT ORDER FROM CFSTl A S ~ B ~ &J C / This page intentionally left blank CONTENTS Page . . . . . . . . . . . . . . . . . . . . . . . . . H i s t o r i c . a l Des c r i p t i o n 1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Summary 2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Introduction 3

90

E-Print Network 3.0 - antioxidants bethesda md Sample Search...  

NLE Websites -- All DOE Office Websites (Extended Search)

Content and Inflammatory Cytokines Tumor Necrosis Summary: Cells. Lipid O staining and Image-Pro analysis (Media Cybernetics, Inc., Bethesda, MD) revealed that h... in human...

91

Anharmonic lattice dynamics of Ag2O studied by inelastic neutron scattering and first-principles molecular dynamics simulations  

SciTech Connect

Inelastic neutron scattering measurements on silver oxide (Ag2O) with the cuprite structure were performed at temperatures from 40 to 400 K, and Fourier transform far-infrared spectra were measured from 100 to 300 K. The measured phonon densities of states and the infrared spectra showed unusually large energy shifts with temperature, and large linewidth broadenings. First principles molecular dynamics (MD) calculations were performed at various temperatures, successfully accounting for the negative thermal expansion (NTE) and local dynamics. Using the Fourier-transformed velocity autocorrelation method, the MD calculations reproduced the large anharmonic effects of Ag2O, and were in excellent agreement with the neutron scattering data. The quasiharmonic approximation (QHA) was less successful in accounting for much of the phonon behavior. The QHA could account for some of the NTE below 250 K, although not at higher temperatures. Strong anharmonic effects were found for both phonons and for the NTE. The lifetime broadenings of Ag2O were explained by anharmonic perturbation theory, which showed rich interactions between the Ag-dominated modes and the O-dominated modes in both up- and down-conversion processes.

Lan, Tian [California Institute of Technology, Pasadena] [California Institute of Technology, Pasadena; Li, Chen [ORNL] [ORNL; Niedziela, Jennifer L [ORNL] [ORNL; Smith, Hillary [California Institute of Technology, Pasadena] [California Institute of Technology, Pasadena; Abernathy, Douglas L [ORNL] [ORNL; Rossman, George [California Institute of Technology, Pasadena] [California Institute of Technology, Pasadena; Fultz, B. [California Institute of Technology, Pasadena] [California Institute of Technology, Pasadena

2014-01-01T23:59:59.000Z

92

Dynamics  

NLE Websites -- All DOE Office Websites (Extended Search)

Hydration Hydration Water on Rutile Studied by Backscattering Neutron Spectroscopy and Molecular Dynamics Simulation E. Mamontov,* ,† D. J. Wesolowski, ‡ L. Vlcek, § P. T. Cummings, §,| J. Rosenqvist, ‡ W. Wang, ⊥ and D. R. Cole ‡ Spallation Neutron Source, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6473, Chemical Sciences DiVision, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6110, Department of Chemical Engineering, Vanderbilt UniVersity, NashVille, Tennessee 37235-1604, Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6496, and EnVironmental Sciences DiVision, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6036 ReceiVed: December 20, 2007; ReVised Manuscript ReceiVed: June 4, 2008 The high energy resolution, coupled with the wide dynamic range, of the new backscattering

93

Theinfluence of a hierarchical porous carbon network on the coherent dynamics of a nanoconfined room temperature ionic liquid: A neutron spin echo and atomistic simulation investigation  

SciTech Connect

The molecular-scale dynamic properties of the room temperature ionic liquid (RTIL) 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, or [C4mim+ ][Tf2N ], confined in hierarchical microporous mesoporous carbon, were investigated using neutron spin echo (NSE) and molecular dynamics (MD) simulations. Both NSE and MD reveal pronounced slowing of the overall collective dynamics, including the presence of an immobilized fraction of RTIL at the pore wall, on the time scales of these approaches. A fraction of the dynamics, corresponding to RTIL inside 0.75 nm micropores located along the mesopore surfaces, are faster than those of RTIL in direct contact with the walls of 5.8 nm and 7.8 nm cylindrical mesopores. This behavior is ascribed to the near-surface confined-ion density fluctuations resulting from the ion ion and ion wall interactions between the micropores and mesopores as well as their confinement geometries. Strong micropore RTIL interactions result in less-coordinated RTIL within the micropores than in the bulk fluid. Increasing temperature from 296 K to 353 K reduces the immobilized RTIL fraction and results in nearly an order of magnitude increase in the RTIL dynamics. The observed interfacial phenomena underscore the importance of tailoring the surface properties of porous carbons to achieve desirable electrolyte dynamic behavior, since this impacts the performance in applications such as electrical energy storage devices.

Banuelos, Jose Leo [ORNL; Feng, Guang [ORNL; Fulvio, Pasquale F [ORNL; Li, Song [Vanderbilt University, Nashville; Rother, Gernot [ORNL; Arend, Nikolas [ORNL; Faraone, Antonio [National Institute of Standards and Technology (NIST); Dai, Sheng [ORNL; Cummings, Peter T [ORNL; Wesolowski, David J [ORNL

2014-01-01T23:59:59.000Z

94

The Molecular Structure of a Phosphatidylserine Bilayer Determined by Scattering and Molecular Dynamics Simulations  

SciTech Connect

Phosphatidylserine (PS) lipids play essential roles in biological processes, including enzyme activation and apoptosis. We report on the molecular structure and atomic scale interactions of a fluid bilayer composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylserine (POPS). A scattering density profile model, aided by molecular dynamics (MD) simulations, was developed to jointly refine different contrast small-angle neutron and X-ray scattering data, which yielded a lipid area of 62.7 A2 at 25 C. MD simulations with POPS lipid area constrained at different values were also performed using all-atom and aliphatic united-atom models. The optimal simulated bilayer was obtained using a model-free comparison approach. Examination of the simulated bilayer, which agrees best with the experimental scattering data, reveals a preferential interaction between Na+ ions and the terminal serine and phosphate moieties. Long-range inter-lipid interactions were identified, primarily between the positively charged ammonium, and the negatively charged carboxylic and phosphate oxygens. The area compressibility modulus KA of the POPS bilayer was derived by quantifying lipid area as a function of surface tension from area-constrained MD simulations. It was found that POPS bilayers possess a much larger KA than that of neutral phosphatidylcholine lipid bilayers. We propose that the unique molecular features of POPS bilayers may play an important role in certain physiological functions.

Pan, Jianjun [University of South Florida, Tampa (USF)] [University of South Florida, Tampa (USF); Cheng, Xiaolin [ORNL] [ORNL; Monticelli, Luca [Institut National de la Santé et de la Recherche Médicale (INSERM) and INTS, France] [Institut National de la Santé et de la Recherche Médicale (INSERM) and INTS, France; Heberle, Frederick A [ORNL] [ORNL; Kucerka, Norbert [Atomic Energy of Canada Limited (AECL), Canadian Neutron Beam Centre (CNBC) and Comenius University,] [Atomic Energy of Canada Limited (AECL), Canadian Neutron Beam Centre (CNBC) and Comenius University,; Tieleman, D. Peter [University of Calgary, ALberta, Canada] [University of Calgary, ALberta, Canada; Katsaras, John [ORNL] [ORNL

2014-01-01T23:59:59.000Z

95

Oral Histories: Oncologist Helen Vodopick, M.D.  

NLE Websites -- All DOE Office Websites (Extended Search)

2 2 HUMAN RADIATION STUDIES: REMEMBERING THE EARLY YEARS Oral History of Oncologist Helen Vodopick, M.D. Conducted December 28, 1994 United States Department of Energy Office of Human Radiation Experiments August 1995 CONTENTS Foreword Short Biography Academic Fellowship at Oak Ridge Institute for Nuclear Studies (ORINS), 1960 Appointment to the Staff at ORINS Medical Division The Medium-Exposure-Rate Total Body Irradiator (METBI) ORINS Radioisotope Tracer Studies Participation by Regional Universities at Oak Ridge Associated Universities (ORAU) Treatment of Cancer Patients with the METBI Introduction of Immunotherapy Radiation Treatment for Leukemia Patients Bone Marrow Treatment of Leukemia Low-Exposure-Rate Total Body Irradiator (LETBI) Treatment of Radiation Accident Victims at ORAU

96

Enhanced heat transfer through filler-polymer interface by surface-coupling agent in heat-dissipation material: A non-equilibrium molecular dynamics study  

SciTech Connect

Developing a composite material of polymers and micrometer-sized fillers with higher heat conductance is crucial to realize modular packaging of electronic components at higher densities. Enhancement mechanisms of the heat conductance of the polymer-filler interfaces by adding the surface-coupling agent in such a polymer composite material are investigated through the non-equilibrium molecular dynamics (MD) simulation. A simulation system is composed of ?-alumina as the filler, bisphenol-A epoxy molecules as the polymers, and model molecules for the surface-coupling agent. The inter-atomic potential between the ?-alumina and surface-coupling molecule, which is essential in the present MD simulation, is constructed to reproduce the calculated energies with the electronic density-functional theory. Through the non-equilibrium MD simulation runs, we find that the thermal resistance at the interface decreases significantly by increasing either number or lengths of the surface-coupling molecules and that the effective thermal conductivity of the system approaches to the theoretical value corresponding to zero thermal-resistance at the interface. Detailed analyses about the atomic configurations and local temperatures around the interface are performed to identify heat-transfer routes through the interface.

Tanaka, Kouichi [DENSO CORPORATION, Kariya, Aichi 448-8661 (Japan); Graduate School of Engineering, Nagoya Institute of Technology, Nagoya 466-8555 (Japan); Ogata, Shuji; Kobayashi, Ryo; Tamura, Tomoyuki [Graduate School of Engineering, Nagoya Institute of Technology, Nagoya 466-8555 (Japan); Kitsunezuka, Masashi; Shinma, Atsushi [DENSO CORPORATION, Kariya, Aichi 448-8661 (Japan)

2013-11-21T23:59:59.000Z

97

An M.D. or Ph.D.? Good. Now, what are your choices?  

E-Print Network (OSTI)

1 An M.D. or Ph.D.? Good. Now, what are your choices? Martha A. Reitman, MD Stanford University-American Studies President & CEO Reitman Corporation HARVARD-BWH Trial #12;3 Products on Market · Aleve · Femstat · Palenosetron · Taxus stent · Nicardipine · Ticlopidine (predecessor to Plavix) #12;4 Products in Development

Puglisi, Joseph

98

Harry Greenspun, M.D. Senior Advisor, Health Care Transformation & Technology  

E-Print Network (OSTI)

Harry Greenspun, M.D. Senior Advisor, Health Care Transformation & Technology Deloitte Center for Health Solutions Deloitte LLP Bio highlights Harry Greenspun, M.D., is the Senior Advisor for Health Care a diverse range of clinical and executive roles, and is now responsible for helping Deloitte's health care

Stanford, Kyle

99

EA-1942: Cove Point Liquefaction Project, Lusby, MD | Department of Energy  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

2: Cove Point Liquefaction Project, Lusby, MD 2: Cove Point Liquefaction Project, Lusby, MD EA-1942: Cove Point Liquefaction Project, Lusby, MD SUMMARY The Federal Energy Regulatory Commission (FERC) is preparing, with DOE as a cooperating agency, an EA, to analyze the potential environmental impacts of a proposal to add natural gas liquefaction and exportation capabilities to an existing Cove Point LNG Terminal located on the Chesapeake Bay in Lusby, Maryland. PUBLIC COMMENT OPPORTUNITIES None available at this time. DOCUMENTS AVAILABLE FOR DOWNLOAD September 28, 2012 EA-1942: Notice of Intent to Prepare an Environmental Assessment Cove Point Liquefaction Project, Lusby, MD September 24, 2012 EA-1942: Notice of Intent of to Prepare an Environmental Assessment Cove Point Liquefaction Project, Lusby, MD

100

Molecular dynamics simulation of hydrogen diffusion in titanium  

National Nuclear Security Administration (NNSA)

9: Computation Physics 9: Computation Physics Atomistic Simulation of Hydrogen Diffusion in Titanium. Alexandr S. Rokhmanenkov, Alexey Yu. Kuksin, and Vladimir V. Stegailov All-Russia Research Institute of Automatics, Moscow 125412, Russia rohmanenkov@gmail.com Summary Study of the behavior of hydrogen in metals and alloys. The study is based on classical molecular dynamics (MD) and density functional theory (DFT) calculations. Study of the behavior of hydrogen in metals and alloys is of great importance due to the practical uses of hydrogen-metal systems for absorption of nuclear radiation, in neutron sources, for storage of hydrogen, or as catalyzers. This work is devoted to atomistic simulation of hydrogen diffusion in titanium hydrides and the effect of stresses and lattice defects on diffusivity.

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


101

Experimental determination of dynamic Young's modulus and mechanical damping, and theoretical prediction of dislocation density for depleted uranium-0.75 wt% titanium using the PUCOT  

Science Journals Connector (OSTI)

Dynamic Young's modulus (E) and mechanical damping (Q ?1) measurements were made for three microstructures (?, ? + ?, and ??) of a depleted uranium-0.75 wt% titanium alloy. The...E and Q ...

K. H. Keene; A. Wolfenden; G. M. Ludtka

1988-08-01T23:59:59.000Z

102

Ehrenfest dynamics with a time-dependent density-functional-theory calculation of lifetimes and resonant widths of charge-transfer states of Li+ near an aluminum cluster surface  

Science Journals Connector (OSTI)

We present a time-dependent density-functional-theory (TDDFT) Ehrenfest dynamics approach to study the lifetime and the charge neutralization rate of a lithium ion near an aluminum cluster surface. The lifetime of the excited state as a function of the surface-atom distance can be determined, including the effects of level crossings, without prior quantitative information about the coupling between atomic levels and surface states. This method can be used to compute lifetimes of excited atomic states near a surface in both the weak- and the strong-coupling regions and in the avoided crossing region. Because TDDFT Ehrenfest dynamics is a mean-field theory, the wave function consists of contributions from several different excited states during the time propagation. The shortest lifetime is predicted near the region of the avoided crossing between the Li+-Al and the Li-Al+ states.

Christopher L. Moss; Christine M. Isborn; Xiaosong Li

2009-08-19T23:59:59.000Z

103

Time-dependent density-functional theory for molecular processes in strong fields: Study of multiphoton processes and dynamical response of individual valence electrons of N2 in intense laser fields  

E-Print Network (OSTI)

in the exchange ~x!- only limit. In the latter approach @1#, theTime-dependent density-functional theor Study of multiphoton processes and dynam of N2 in inten Xi Chu and Department of Chemistry, University of Kansas, and Kansas Ce ~Received 30 July 2001; pu We...-I CHU PHYSICAL REVIEW A 64 0634041sg 21su 22sg 22su 21pu 43sg 2 . According to the valence bond theory, this molecule has a triple bond formed with 3sg and 1pu electrons. The 3sg orbital is parallel to the internuclear axis and the two degen- erate 1pu...

Chu, Xi; Chu, Shih-I

2001-11-14T23:59:59.000Z

104

BERAC Meeting, October 6-7, 2011, Rockville, MD| U.S. DOE Office of Science  

Office of Science (SC) Website

Meeting, October 6-7, 2011, Rockville, MD Meeting, October 6-7, 2011, Rockville, MD Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (40KB) BER Committees of Visitors BER Home Meetings BERAC Meeting, October 6-7, 2011, Rockville, MD Print Text Size: A A A RSS Feeds FeedbackShare Page BERAC Meeting October 6-7, 2011 Rockville, MD Agenda .docx file (13KB) Presentations Sharlene Weatherwax, State of BER Report .pptx file (2.0MB) Gary Geernaert, Climate and Environmental Sciences Division Update .pptx file (24.0MB) Todd Anderson, Biological Systems Science Division Update .pptx file (8.0MB) Susan Hubbard, Science Talk - Geophysical Signatures of Subsurface Microbially-Mediated Processes: Toward Quantification of In-Situ Ecosystem

105

BERAC Meeting October 16, 2006 North Bethesda, MD | U.S. DOE Office of  

Office of Science (SC) Website

October 16, 2006 North Bethesda, MD October 16, 2006 North Bethesda, MD Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (40KB) BER Committees of Visitors BER Home Meetings BERAC Meeting October 16, 2006 North Bethesda, MD Print Text Size: A A A RSS Feeds FeedbackShare Page BERAC Meeting October 16, 2006 North Bethesda, MD Agenda .pdf file (8KB) Presentations Jerry Elwood .ppt file (4.1MB), State of BER James Ehleringer .ppt file (6.7MB), Report on BERAC Review of FACE Experiments David Kingsbury .ppt file (10.4MB), CAMERA-Metagenomics meets the Cyberinfrastructure Chris Somerville .ppt file (59KB), Life Sciences PART Measure Progress Report Joyce Penner .ppt file (116KB), Climate Change Science PART Measure

106

BERAC Meeting February 18 - 19, 2009 North Bethesda, MD | U.S. DOE Office  

Office of Science (SC) Website

18 - 19, 2009 North Bethesda, MD 18 - 19, 2009 North Bethesda, MD Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (40KB) BER Committees of Visitors BER Home Meetings BERAC Meeting February 18 - 19, 2009 North Bethesda, MD Print Text Size: A A A RSS Feeds FeedbackShare Page Biological and Environmental Research Advisory Committee Meeting February 18-19, 2009 North Bethesda, MD Meeting Agenda .pdf file (9KB) Presentations Anna Palmisano .ppt file (11.7MB), State of BER Sharlene Weatherwax .ppt file (8.7MB), Biological Systems Science Division Update Wanda Ferrell .ppt file (16.9MB), Climate and Environmental Sciences Division Update Jeff Amthor, Report on the Climate Change Research Strategic Plan

107

BERAC Meeting February 23-24, 2010 Gaithersburg, MD | U.S. DOE Office of  

Office of Science (SC) Website

February 23-24, 2010 Gaithersburg, MD February 23-24, 2010 Gaithersburg, MD Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (40KB) BER Committees of Visitors BER Home Meetings BERAC Meeting February 23-24, 2010 Gaithersburg, MD Print Text Size: A A A RSS Feeds FeedbackShare Page BERAC Meeting February 23-24,2010 Gaithersburg MD Agenda .pdf file (8KB) Presentations Patricia Dehmer .ppt file (7.4MB), News from the Office of Science Anna Palmisano .ppt file (18.0MB), State of BER Jeff Marqusee .ppt file (5.0MB), SERDP & ESTCP Phil Robertson .pdf file (3.1MB), Bioenergy & Sustainability (pdf format) Wanda Ferrell .ppt file (5.1MB), Climate and Environmental Sciences Division Update

108

BERAC Meeting September 1-2, 2009 Gaithersburg, MD | U.S. DOE Office of  

Office of Science (SC) Website

-2, 2009 Gaithersburg, MD -2, 2009 Gaithersburg, MD Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (40KB) BER Committees of Visitors BER Home Meetings BERAC Meeting September 1-2, 2009 Gaithersburg, MD Print Text Size: A A A RSS Feeds FeedbackShare Page BERAC Meeting September 1-2, 2009 Gaithersburg, MD Agenda .pdf file (8KB) Presentations Patricia Dehmer .ppt file (25.0MB), News from the Office of Science Anna Palmisano .pptx file (6.6MB), State of BER Barbara Alving, NIH .ppt file (6.6MB), Connecting the Nation's Researchers, Patients and Communities: Next Steps Horst Simon .pdf file (2.6MB), Future Trends in Computing Sharlene Weatherwax .pdf file (928KB), Biological Systems Science

109

BERAC Meeting May 19-20, 2008 Hilton Hotel Gaithersburg, MD | U.S. DOE  

Office of Science (SC) Website

9-20, 2008 Hilton Hotel Gaithersburg, MD 9-20, 2008 Hilton Hotel Gaithersburg, MD Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (40KB) BER Committees of Visitors BER Home Meetings BERAC Meeting May 19-20, 2008 Hilton Hotel Gaithersburg, MD Print Text Size: A A A RSS Feeds FeedbackShare Page BERAC Meeting May 19-20, 2008 Hilton Hotel Gaithersburg, MD Agenda .pdf file (17KB) Presentations Mike Hochella .ppt file (388KB), Environmental Remediation Sciences Division Committee of Visitors Report Jim Adelstein .ppt file (1.1MB), Report on the Low Dose Radiation Research Program Himadri Pakrasi .ppt file (22.3MB), Science Talk, Membrane Biology Grand Challenge Jeff Amthor .ppt file (11.7MB), Update on BER Program for Ecosystems

110

BERAC Meeting, June 6-7, 2012 Gaithersburg, MD| U.S. DOE Office of Science  

Office of Science (SC) Website

June 6-7, 2012 Gaithersburg, MD June 6-7, 2012 Gaithersburg, MD Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (40KB) BER Committees of Visitors BER Home Meetings BERAC Meeting, June 6-7, 2012 Gaithersburg, MD Print Text Size: A A A RSS Feeds FeedbackShare Page BERAC Meeting June 6-7, 2012 Gaithersburg, MD Agenda .pdf file (424KB) Presentations Sharlene Weatherwax, BER Associate Director State of BER Report .pdf file (482KB) Todd Anderson, Director, Biological Systems Science Division Biological Systems Science Division Update .pdf file (1.9MB) Gary Geernaert, Director, Climate and Environmental Sciences Division Climate and Environmental Sciences Division Update .pdf file (1.6MB) Jonathan Petters,

111

BERAC Meeting, February 21-22, 2013, Rockville, MD | U.S. DOE Office of  

Office of Science (SC) Website

February 21-22, 2013 BERAC Rockville, MD February 21-22, 2013 BERAC Rockville, MD Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (40KB) BER Committees of Visitors BER Home Meetings February 21-22, 2013 BERAC Rockville, MD Print Text Size: A A A RSS Feeds FeedbackShare Page BERAC Meeting, February 21-22, 2013, Rockville, MD Agenda .pdf file (10KB) Presentations: Sharlene Weatherwax .pdf file (1.9MB) - Office of Biological and Environmental Research Update Todd Anderson .pdf file (1.7MB) - Biological Systems Science Division Update Gary Geernaert .pdf file (2.3MB) - Climate and Environmental Sciences Division Update Judy Wall .pdf file (3.5MB) - The Genetic Basis for Bacterial Mercury Methylation

112

BERAC Meeting May 14-15, 2007 North Bethesda, MD | U.S. DOE Office of  

Office of Science (SC) Website

4-15, 2007 North Bethesda, MD 4-15, 2007 North Bethesda, MD Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (40KB) BER Committees of Visitors BER Home Meetings BERAC Meeting May 14-15, 2007 North Bethesda, MD Print Text Size: A A A RSS Feeds FeedbackShare Page BERAC Meeting May 14-15, 2007 North Bethesda, MD Agenda .pdf file (10KB) Presentations Joyce Penner .ppt file (74KB), Report on ARM Facilities Charge William Pizer .pdf file (292KB), Report on Integrated Assessment Charge John Ferrell .ppt file (2.7MB), Report on DOE Energy Efficiency and Renewable Energy Biomass Program Paul Vaska .ppt file (23.6MB), Science Talk, Advances in Instrumentation for Small-Animal PET Imaging Mike Viola .ppt file (2.3MB), State of BER

113

BERAC Meeting September 16-17, 2010 Gaithersburg, MD | U.S. DOE Office of  

Office of Science (SC) Website

6-17, 2010 Gaithersburg, MD 6-17, 2010 Gaithersburg, MD Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (40KB) BER Committees of Visitors BER Home Meetings BERAC Meeting September 16-17, 2010 Gaithersburg, MD Print Text Size: A A A RSS Feeds FeedbackShare Page BERAC Meeting September 16-17, 2010 Gaithersburg, MD Agenda .pdf file (8KB) Presentations Anna Palmisano .pptx file (6.5MB), State of BER Judy Wall .pptx file (904KB), CESD COV Report Gary Sayler .ppt file (65.0MB), Science Lecture, "From Microbes to Man: Environmental Biosensing with Bacterial Bioluminescence" Gary Geernaert .pptx file (4.5MB), Climate and Environmental Sciences Division Update Sharlene Weatherwax .pptx file (5.6MB), Biological Systems Science

114

Price of Cove Point, MD Natural Gas LNG Imports from Egypt (Nominal...  

U.S. Energy Information Administration (EIA) Indexed Site

Egypt (Nominal Dollars per Thousand Cubic Feet) Price of Cove Point, MD Natural Gas LNG Imports from Egypt (Nominal Dollars per Thousand Cubic Feet) Decade Year-0 Year-1 Year-2...

115

Price of Cove Point, MD Natural Gas LNG Imports from Algeria...  

U.S. Energy Information Administration (EIA) Indexed Site

Algeria (Dollars per Thousand Cubic Feet) Price of Cove Point, MD Natural Gas LNG Imports from Algeria (Dollars per Thousand Cubic Feet) Decade Year-0 Year-1 Year-2 Year-3 Year-4...

116

E-Print Network 3.0 - amory codman md Sample Search Results  

NLE Websites -- All DOE Office Websites (Extended Search)

proud. During... , Emergency Surgery, and Surgical Critical Care (TESSCC), led by George P. Velmahos, MD, PhD, MSEd. George... is a skilled and committed teacher who has recruited...

117

Intelligent Mobile Health Monitoring System (IMHMS) Rifat Shahriyar, Md. Faizul Bari, Gourab Kundu, Sheikh Iqbal Ahamed,  

E-Print Network (OSTI)

, Sheikh Iqbal Ahamed, Md. Mostofa Akbar Department of Computer Science and Engineering, Bangladesh.com, sheikh.ahamed@mu.edu, mostofa@cse.buet.ac.bd Abstract. Health monitoring is repeatedly mentioned as one

Boutaba, Raouf

118

NATIONAL HARBOR, Md.,May 21, 2013-Los Alamos National Laboratory...  

NLE Websites -- All DOE Office Websites (Extended Search)

director echoes cyber concerns May 21, 2013 Securing the grid will be key for energy security going forward NATIONAL HARBOR, Md.,May 21, 2013-Los Alamos National Laboratory...

119

CORS -A Cost Optimized Resource Reservation Scheme for Grid Rifat Shahriyar, Md. Mostofa Akbar, M. Sohel Rahman, Md. Faizul Bari and Shampa Shahriyar  

E-Print Network (OSTI)

management in different areas of computer science. Some approach uses data structures [2] [3] [4 problem. Some approaches apply algo- rithms for resource management to grid but fails to provide any. Sohel Rahman, Md. Faizul Bari and Shampa Shahriyar Department of Computer Science and Engineering (CSE

Boutaba, Raouf

120

Coupling Lattice Boltzmann and Molecular Dynamics models for dense fluids  

E-Print Network (OSTI)

We propose a hybrid model, coupling Lattice Boltzmann and Molecular Dynamics models, for the simulation of dense fluids. Time and length scales are decoupled by using an iterative Schwarz domain decomposition algorithm. The MD and LB formulations communicate via the exchange of velocities and velocity gradients at the interface. We validate the present LB-MD model in simulations of flows of liquid argon past and through a carbon nanotube. Comparisons with existing hybrid algorithms and with reference MD solutions demonstrate the validity of the present approach.

A. Dupuis; E. M. Kotsalis; P. Koumoutsakos

2006-10-27T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


121

Center for Understanding and Control of Acid Gas-induced Evolution...  

Office of Science (SC) Website

and scattering, electron microscopy, scanning probe microscopy, surface science, neutron diffraction and scattering, molecular dynamics (MD), density functional theory...

122

Correlation of chemical shifts predicted by molecular dynamics simulations for partially disordered proteins  

Science Journals Connector (OSTI)

There has been a longstanding interest in being able to accurately predict NMR chemical shifts from structural data. Recent studies have focused on using molecular dynamics (MD) simulation data as input for impro...

Jerome M. Karp; Ertan Erylimaz; David Cowburn

2014-11-01T23:59:59.000Z

123

E-Print Network 3.0 - anharmonic vibrational dynamics Sample...  

NLE Websites -- All DOE Office Websites (Extended Search)

of Coupled Anharmonic Systems Towards the 2D IR Spectrum of H2O A... -stretching vibration in pure water. We use molecular dynamics (MD) simulations in combination with an ab...

124

An unusual dimeric structure and assembly for TLR4 regulator RP105?MD-1  

SciTech Connect

RP105-MD-1 modulates the TLR4-MD-2-mediated, innate immune response against bacterial lipopolysaccharide (LPS). The crystal structure of the bovine 1:1 RP105-MD-1 complex bound to a putative endogenous lipid at 2.9 {angstrom} resolution shares a similar overall architecture to its homolog TLR4-MD-2 but assembles into an unusual 2:2 homodimer that differs from any other known TLR-ligand assembly. The homodimer is assembled in a head-to-head orientation that juxtaposes the N-terminal leucine-rich repeats (LRRs) of the two RP105 chains, rather than the usual tail-to-tail configuration of C-terminal LRRs in ligand-activated TLR dimers, such as TLR1-TRL2, TLR2-TLR6, TLR3-TLR3 and TLR4-TLR4. Another unusual interaction is mediated by an RP105-specific asparagine-linked glycan, which wedges MD-1 into the co-receptor binding concavity on RP105. This unique mode of assembly represents a new paradigm for TLR complexes and suggests a molecular mechanism for regulating LPS responses.

Yoon, Sung-il; Hong, Minsun; Wilson, Ian A (Scripps)

2011-11-16T23:59:59.000Z

125

Origin of the Difference in Structural Behavior of Poly(acrylic acid) and Poly(methacrylic acid) in Aqueous Solution Discerned by Explicit-Solvent Explicit-Ion MD Simulations  

Science Journals Connector (OSTI)

Origin of the Difference in Structural Behavior of Poly(acrylic acid) and Poly(methacrylic acid) in Aqueous Solution Discerned by Explicit-Solvent Explicit-Ion MD Simulations ... Polyelectrolytes such as sodium polyacrylate (Na-PAA) are widely used as adhesives, dispersants, wetting agents, and additives in coatings. ... Levitt, M.; Hirshberg, M.; Sharon, R.; Daggett, V.Potential energy function and parameters for simulations of the molecular dynamics of proteins and nucleic acids in solution Comput. ...

Muralidharan S. Sulatha; Upendra Natarajan

2011-10-10T23:59:59.000Z

126

BERAC Meeting September 5 2008 Gaithersburg MD | U.S. DOE Office of Science  

Office of Science (SC) Website

September 5 2008 Gaithersburg MD September 5 2008 Gaithersburg MD Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (40KB) BER Committees of Visitors BER Home Meetings BERAC Meeting September 5 2008 Gaithersburg MD Print Text Size: A A A RSS Feeds FeedbackShare Page BER September 5, 2008 Arlington, VA Agenda Presentations Peg Riley .ppt file (357KB), Life and Medical Sciences Division Committee of Visitors Report Patricia Dehmer .ppt file (2.6MB), Report from the Office of Science Todd Anderson .ppt file (1.2MB), Scientific Focus Area (SFA) Rollout & Discussion Robert Dickinson .ppt file (6.1MB), Report on Climate Research Grand Challenges Mike Kuperberg .ppt file (975KB), Climate & Environmental Sciences

127

Molecular dynamics simulation of complex molecules at interfaces: dendritic surfactants in clay and amyloid peptides near lipid bilayers  

E-Print Network (OSTI)

We apply a molecular dynamics (MD) simulation technique to complex molecules at interfaces. Partitioning of dendritic surfactants into clay gallery and Ab protein behavior near hydrated lipids are chosen for the purpose. Using a full atomistic model...

Han, Kunwoo

2009-06-02T23:59:59.000Z

128

Transport coefficients of liquid CF4 and SF6 computed by molecular dynamics using polycenter Lennard-Jones potentials  

Science Journals Connector (OSTI)

For several liquid states of CF4 and SF4, the shear and the bulk viscosity as well as the thermal conductivity were determined by equilibrium molecular dynamics (MD) calculations. Lennard-Jones four- and six-cent...

C. Hoheisel

1989-01-01T23:59:59.000Z

129

Dynamics of Different Hydrogen Classes in -lactoglobulin: A Quasielastic Neutron Scattering Investigation  

E-Print Network (OSTI)

Dynamics of Different Hydrogen Classes in -lactoglobulin: A Quasielastic Neutron Scattering investigated by means of quasielastic neutron scattering. To discriminate the possibly different dynamical- thods,11-13 molecular dynamics (MD) simulations,14 X-ray crys- tallography,15 and neutron scattering.6

Tuscia, Università Degli Studi Della

130

Molecular dynamics simulations of the nano-scale room-temperature oxidation of aluminum single crystals  

E-Print Network (OSTI)

Molecular dynamics simulations of the nano-scale room-temperature oxidation of aluminum single Abstract The oxidation of aluminum single crystals is studied using molecular dynamics (MD) simulations with dynamic charge transfer between atoms. The simulations are performed on three aluminum low-index surfaces

Southern California, University of

131

Comment on "Structure and dynamics of liquid water on rutile TiO2(110)  

SciTech Connect

Liu and co-workers [Phys. Rev. B 82, 161415 (2010)] discussed the long-standing debate regarding whether H2O molecules on the defect-free (110) surface of rutile ( -TiO2) sorb associatively, or there is dissociation of some or all first-layer water to produce hydroxyl surface sites. They conducted static density functional theory (DFT) and DFT molecular dynamics (DFT-MD) investigations using a range of cell configurations and functionals. We have reproduced their static DFT calculations of the influence of crystal slab thickness on water sorption energies. However, we disagree with several assertions made by these authors: (a) that second-layer water structuring and hydrogen bonding to surface oxygens and adsorbed water molecules are weak ; (b) that translational diffusion of water molecules in direct contact with the surface approaches that of bulk liquid water; and (c) that there is no dissociation of adsorbed water at this surface in contact with liquid water. These assertions directly contradict our publishedwork, which compared synchrotron x-ray crystal truncation rod, second harmonic generation, quasielastic neutron scattering, surface charge titration, and classical MD simulations of rutile (110) single-crystal surfaces and (110)-dominated powders in contact with bulk water, and (110)-dominated rutile nanoparticles with several monolayers of adsorbed water.

Wesolowski, David J [ORNL; Sofo, Jorge O. [Pennsylvania State University; Bandura, Andrei V. [St. Petersburg State University, St. Petersburg, Russia; Zhang, Zhan [Argonne National Laboratory (ANL); Mamontov, Eugene [ORNL; Predota, M. [University of South Bohemia, Czech Republic; Kumar, Nitin [ORNL; Kubicki, James D. [Pennsylvania State University; Kent, Paul R [ORNL; Vlcek, Lukas [ORNL; Machesky, Michael L. [Illinois State Water Survey, Champaign, IL; Fenter, Paul [Argonne National Laboratory (ANL); Cummings, Peter T [ORNL; Anovitz, Lawrence {Larry} M [ORNL; Skelton, A A [Vanderbilt University; Rosenqvist, Jorgen K [ORNL

2012-01-01T23:59:59.000Z

132

Cost Analysis of NEMO Protocol Entities Md. Shohrab Hossain, Mohammed Atiquzzaman, William Ivancic  

E-Print Network (OSTI)

Cost Analysis of NEMO Protocol Entities Md. Shohrab Hossain, Mohammed Atiquzzaman, William Ivancic to ensure connectivity of the mobile nodes with the Internet. However, there has been no comprehensive cost analysis of mobility protocol entities that considers all possible costs. In this paper, we have developed

Atiquzzaman, Mohammed

133

DEWS: A Decentralized Engine for Web Search Reaz Ahmed, Rakibul Haque, Md. Faizul Bari, Raouf Boutaba  

E-Print Network (OSTI)

. Centrally controlled, company owned search engines, like Google, Yahoo and Bing, may not be sufficientDEWS: A Decentralized Engine for Web Search Reaz Ahmed, Rakibul Haque, Md. Faizul Bari, Raouf search engines, which is not healthy for our freedom in the Internet. A better solution is to enable

Waterloo, University of

134

says Michel Torbey, MD, medical director of OSU Medical Center's Neurovascular Stroke Center.  

E-Print Network (OSTI)

stroke says Michel Torbey, MD, medical director of OSU Medical Center's Neurovascular Stroke Center. "That means calling 911 as soon as you recognize signs in yourself or in someone nearby." When a stroke is brain,'" Dr. Torbey explains. `aMeriCa's best' stroke Care When a stroke patient arrives at The Ohio

135

Vendor Location PHS Assurance# A&G Pharmaceutical, Inc. MD A4404-01  

E-Print Network (OSTI)

BioScience Labs MD A3467-01 Alpha Genesis, Inc. SC A3645-01 Antibody Research Corporation MO A4489. On the BPA Program website open the current 'BPA Commodity List' and use the 'animal services', 'biological materials' or 'blood/blood products' tabs to search for these vendors. If a vendor is listed, the purchaser

Bandettini, Peter A.

136

RESEARCH Open Access HIV-1 Tat protein binds to TLR4-MD2 and signals  

E-Print Network (OSTI)

RESEARCH Open Access HIV-1 Tat protein binds to TLR4-MD2 and signals to induce TNF- and IL-10 Nawal in a TLR4 dependent manner. Conclusions: Collectively, our data showed for the first time that, HIV-1 Tat progression. Keywords: HIV-1, TLR4, Tat, IL-10, TNF- Background HIV-1 infects numerous cells of the immune

Boyer, Edmond

137

Hot Water DJ: Saving Energy by Pre-mixing Hot Water Md Anindya Prodhan  

E-Print Network (OSTI)

Hot Water DJ: Saving Energy by Pre-mixing Hot Water Md Anindya Prodhan Department of Computer University of Virginia whitehouse@virginia.edu Abstract After space heating and cooling, water heating consumption. Current water heating systems waste up to 20% of their energy due to poor insulation in pipes

Whitehouse, Kamin

138

Lupus research updateLupus research update Jennifer H. Anolik, MD, PhD  

E-Print Network (OSTI)

Lupus research updateLupus research update Jennifer H. Anolik, MD, PhD Division of Allergy · Yet, SLE is clearly multifactorial: ­ Genetic factors ­ Immunologic factors ­ Hormonal factors ­ Environmental factors EBV?EBV? Genetic predispoGenetic predispositionsition InfectionInfection Abnormal (control

Goldman, Steven A.

139

8501 La Salle Road Baltimore, MD 21284 USA SYRACUSE UNIVERSITY PARTICIPANTS  

E-Print Network (OSTI)

8501 La Salle Road Baltimore, MD 21284 USA SYRACUSE UNIVERSITY PARTICIPANTS ENGAGED IN INTERNATIONAL STUDIES SPONSOR TODAY'S DATE Syracuse University Month Day Year Date of Arrival in U.S.A. From Month Day Year * Valid for 1 year from enrollment date ENROLLMENT INFORMATION Last Name First Name USA

Kovalev, Leonid

140

HIV-1 Tat membrane interactions probed using X-ray and neutron scattering, CD spectroscopy and MD simulations  

E-Print Network (OSTI)

HIV-1 Tat membrane interactions probed using X-ray and neutron scattering, CD spectroscopy and MD translocation, were provided by wide-angle X-ray scattering (WAXS) and neutron scattering. CD spectroscopy for Neutron Research, 100 Bureau Drive, Stop 6102, Gaithersburg, MD 20899, United States d CHESS, Cornell

Nagle, John F.

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


141

Myoglobin-CO Substate Structures and Dynamics: Multidimensional Vibrational Echoes and Molecular Dynamics  

E-Print Network (OSTI)

Myoglobin-CO Substate Structures and Dynamics: Multidimensional Vibrational Echoes and Molecular) having its imidazole nitrogen protonated (N -H). The two conformational substate structures B and R observed in the MD simulations are assigned to the spectroscopic A1 and A3 conformational substates of Mb

Fayer, Michael D.

142

Dark Matter Density in Disk Galaxies  

E-Print Network (OSTI)

I show that the predicted densities of the inner dark matter halos in LCDM models of structure formation appear to be higher than estimates from real galaxies and constraints from dynamical friction on bars. This inconsistency would not be a problem for the LCDM model if physical processes that are omitted in the collisionless collapse simulations were able to reduce the dark matter density in the inner halos. I review the mechanisms proposed to achieve the needed density reduction.

J. A. Sellwood

2008-07-12T23:59:59.000Z

143

FINDING OF MD SIGNIFICANT IMPACT FORMERLY UTILIZED HED/AEC SITES REMEDIAL ACTION PROGRAM:  

Office of Legacy Management (LM)

FINDING OF MD SIGNIFICANT IMPACT FINDING OF MD SIGNIFICANT IMPACT FORMERLY UTILIZED HED/AEC SITES REMEDIAL ACTION PROGRAM: BAY0 CANYONS, NEW MEXICO Under the Formerly Utilized Sites Remedial Action Program (FUSRAP), the U.S. Department of Energy (DOE) has proposed to carry out rcmedfrl action at a site located in Bayo Canyon, Los Alamos County, New Mexico. Although the site as partially decontaminated and decommissioned in the 196Os, there remain above-background amounts of radionuclides. DOE has determined that strontium-90 in excess of DDE's proposed remedial- action criterir exists in subsurface materials underlying an area of about 0.6 ha (1.5 acres) at the Bayo Canyon site. The proposed action is to demarcate this are8 and restrict its use to activities that will not disturb this sub-

144

Ceramic Composites, Inc. 1110 Benfield Blvd, Ste Q, Millersville, MD 21108  

NLE Websites -- All DOE Office Websites (Extended Search)

Composites, Inc. Composites, Inc. 1110 Benfield Blvd, Ste Q, Millersville, MD 21108 A subsidiary of Technology Assessment and Transfer, Inc. 410-987-3435 fax 410-987-7172 www.techassess.com AGENCY: DOE / NETL CONTRACT: DE-FG02-03ER83627 TITLE: Enhanced Performance Carbon Foam Heat Exchanger for Power Plant Cooling REPORT: Final Technical Report PERIOD: 21 July 2003 - 13 July 2007 TPOC: Barbara Carney carney@netl.doe.gov PHONE: 304-285-4671 PI: Steven Seghi steve@techassess.com PHONE: 410-987-3435 COMPANY: Ceramic Composites, Inc. 133 Defense Hwy, Ste 212 Annapolis, MD 21401 SBIR/STTR Rights Notice These SBIR/STTR data are furnished with SBIR/STTR rights under Grant No. DE-FG02- 03ER83627. For a period of 4 years after the acceptance of all items to be delivered under this

145

Reaction Mechanism of HIV-1 Protease by Hybrid Car-Parrinello/Classical MD Simulations  

Science Journals Connector (OSTI)

Reaction Mechanism of HIV-1 Protease by Hybrid Car-Parrinello/Classical MD Simulations ... To form the hydrated intermediate, a water molecule (WAT) must attack the carbonyl carbon of SUB15,17,18,21,31 (chemical step 1). ... This result, surprising at first, can be rationalized by realizing that a fundamental ingredient of HIV-1 PR catalytic power is the low polarity of the cleavage site environment15 that destabilizes the negatively charged Asp dyad. ...

Stefano Piana; Denis Bucher; Paolo Carloni; Ursula Rothlisberger

2004-06-25T23:59:59.000Z

146

Letter from the President Hossein Jadvar, MD, PhD, MPH, MBA, FACNM  

E-Print Network (OSTI)

Letter from the President Hossein Jadvar, MD, PhD, MPH, MBA, FACNM This is my first presi- dent regarded jour- nal, Clinical Nuclear Medicine (with an impact factor of 3.674, ranking 16th of 116, PhD, MPH, MBA, FACNM SCANNERT H E O F F I C I A L N E W S L E T T E R O F A C N M The NMRO Board had

Jadvar, Hossein

147

Dynamic Evolution for Risk-Neutral Densities  

E-Print Network (OSTI)

ns × nt grid. For each ..... A technique for calibrating derivative security pricing models: ... A simple nonparametric approach to derivative security valuation.

2008-10-27T23:59:59.000Z

148

Figure 1. FA, MD, MK maps of a representative rat at baseline and 2 hour and 7 days after TBI.  

E-Print Network (OSTI)

, and R. Gullapalli1,2 1 Radiology, University of Maryland School of Medicine, Baltimore, MD, United) were subjected to left parietal CCI injury6 . A high-speed dental drill was used to perform a left

Simon, Jonathan Z.

149

A Linear Algorithm for Compact Box-Drawings of Trees Masud Hasan , Md. Saidur Rahman y , and Takao Nishizeki z  

E-Print Network (OSTI)

A Linear Algorithm for Compact Box-Drawings of Trees Masud Hasan #3; , Md. Saidur Rahman y, Bangladesh. Email: m2hasan@hopper.math.uwaterloo.ca y Graduate School of Information Sciences, Tohoku Univer

Wismath, Stephen

150

Computer, MD  

E-Print Network (OSTI)

Clinical decision support is an emerging type of healthcare information technology that aims to actively guide doctors' decision-making processes. In its various forms, it can help physicians design treatment regimens, ...

Feblowitz, Joshua

2010-01-01T23:59:59.000Z

151

Scales Depencence of Fracture Density and Fabric in the Damage Zone of a Large Displacement Continental Transform Fault  

E-Print Network (OSTI)

image (XPL) of the same thin section. .............................................................. 49 Figure 7. Linear transgranular fracture density variation relative to distance from the large mesoscale subsidiary fault (SF, blue line) located... at 3062.5 m MD shown in the wrap-around maps of the Phase 1 core (Figure 5). ...................... 50 Figure 8. Linear intragranular fracture density variation relative to distance from the large mesoscale subsidiary fault (SF, blue line) located...

Ayyildiz, Muhammed

2012-08-28T23:59:59.000Z

152

Molecular Dynamics Simulation of Nucleation of SWNT from a Metal Particle on a Substrate  

E-Print Network (OSTI)

a transition metal cluster on a substrate is studied using classical molecular dynamics (MD) simulations between pure metal and metal-carbide. Graphite structure gradually precipitates from the edgeMolecular Dynamics Simulation of Nucleation of SWNT from a Metal Particle on a Substrate Yasushi

Maruyama, Shigeo

153

Heart Rate Dynamics Before Spontaneous Onset of Ventricular  

E-Print Network (OSTI)

Heart Rate Dynamics Before Spontaneous Onset of Ventricular Fibrillation in Patients With Healed V. Huikuri, MD The traditional methods of analyzing heart rate (HR) variability have failed myocardial infarction has been shown to be in- creased in patients with reduced heart rate (HR) vari- ability

154

Laboratory Density Functionals  

E-Print Network (OSTI)

We compare several definitions of the density of a self-bound system, such as a nucleus, in relation with its center-of-mass zero-point motion. A trivial deconvolution relates the internal density to the density defined in the laboratory frame. This result is useful for the practical definition of density functionals.

B. G. Giraud

2007-07-26T23:59:59.000Z

155

Mapping molecular dynamics computations to hypercubes  

E-Print Network (OSTI)

What Is MD? 35 37 HI. C Mathematical Issues In MD 42 HI. D Why Is Protein MD a GC HI E EIIIcient MD Alger)thms 49 52 IV A GRAPH THEORETIC REPRESENTATION OF MD 53 IV A Parallel Link Cells Algorithm 54 IV B Algorithm make cube() IV. C Algorithm... What Is MD? 35 37 HI. C Mathematical Issues In MD 42 HI. D Why Is Protein MD a GC HI E EIIIcient MD Alger)thms 49 52 IV A GRAPH THEORETIC REPRESENTATION OF MD 53 IV A Parallel Link Cells Algorithm 54 IV B Algorithm make cube() IV. C Algorithm...

Lakamsani, Vamsee Krishna

2012-06-07T23:59:59.000Z

156

Symmetric Density Functionals  

E-Print Network (OSTI)

Variations in distinct restricted spaces of wave functions generate distinct density functionals. In particular, angular momentum projected Slater determinants define a new density functional, compatible simultaneously with angular momentum quantum number and mean field descriptions.

B. G. Giraud

2005-07-13T23:59:59.000Z

157

Density measurements Viscosity measurements  

E-Print Network (OSTI)

Density measurements Viscosity measurements Temperature measurements Pressure measurements Flow rate measurements Velocity measurements Sensors How to measure fluid flow properties ? Am´elie Danlos Ravelet Experimental methods for fluid flows: an introduction #12;Density measurements Viscosity

Ravelet, Florent

158

Instabilities in the Nuclear Energy Density Functional  

E-Print Network (OSTI)

In the field of Energy Density Functionals (EDF) used in nuclear structure and dynamics, one of the unsolved issues is the stability of the functional. Numerical issues aside, some EDFs are unstable with respect to particular perturbations of the nuclear ground-state density. The aim of this contribution is to raise questions about the origin and nature of these instabilities, the techniques used to diagnose and prevent them, and the domain of density functions in which one should expect a nuclear EDF to be stable.

M. Kortelainen; T. Lesinski

2010-02-05T23:59:59.000Z

159

X-AND W-BAND EPR SPECTROSCOPY COMBINED WITH MOLECULAR DYNAMICS SIMULATIONS UNRAVEL THE STRUCTURE AND STRUCTURAL  

E-Print Network (OSTI)

X- AND W-BAND EPR SPECTROSCOPY COMBINED WITH MOLECULAR DYNAMICS SIMULATIONS UNRAVEL THE STRUCTURE (EPR) spectroscopy is combined with molecular dynamics (MD) simulations to study the structure and thus the EPR spectral line shape contain direct information about the secondary and tertiary structure

Steinhoff, Heinz-Jürgen

160

Density Perturbations for Running Cosmological Constant  

E-Print Network (OSTI)

The dynamics of density and metric perturbations is investigated for the previously developed model where the decay of the vacuum energy into matter (or vice versa) is due to the renormalization group (RG) running of the cosmological constant (CC) term. The evolution of the CC depends on the single parameter \

Julio C. Fabris; Ilya L. Shapiro; Joan Sola

2007-01-26T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


161

DOE Challenge Home Case Study, Nexus EnergyHomes, Frederick, MD, Production  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Nexus Nexus EnergyHomes Frederick, MD BUILDING TECHNOLOGIES OFFICE DOE Challenge Home builders are in the top 1% of builders in the country meeting the extraordinary levels of excellence and quality specifi ed by the U.S. Department of Energy. Every DOE Challenge Home starts with ENERGY STAR for Homes Version 3 for an energy-effi cient home built on a solid foundation of building science research. Then, even more advanced technologies are designed in for a home that goes above and beyond current code to give you the superior quality construction, HVAC, appliances, indoor air quality, safety, durability, comfort, and solar-ready components along with ultra-low or no utility bills. This provides homeowners with a quality home that will last for generations to come.

162

DEPARTMENT OF HEALTH AN~~.N~dtAN, MD. Y.P.H.  

Office of Legacy Management (LM)

,' ,...- ,' ,...- -., -.- . . we#lnty..: - DEPARTMENT OF HEALTH AN~~.N~dtAN, MD. Y.P.H. April 30, 1979 . _-- _' . U.S.E.P.A. Radiation Branch 26 Federal Plaz;a, Boom 9079 New York, N. Y. 10007 Attention: Miss Feldman:, Gentlemen: In accordance with your request to Calvin E. Weber, P.E., Assistant Commissioner of Health for Environmental Quality, I am forwarding a copy of a report prepared by him concerning a radiation survey conducted in the vicinity of the former Canadian Radium and Uranium Corpora+on plant on Railroad Avenue in the Village of Mount Kisco, Westchester County, New Yor Please transmit any comments you may have regarding this matter directly to Mr. Weber. Very truly Yours, Conmissioner of Health xc:rr cc: Sherwood Davies, P.E. lbm Cashman

163

Recipient: County of Howard, MD ENERGY EFFICIENCY AND CONSERVATION BLOCK GRANTS NEPA COMPLIANCE FORM  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

2 2 Recipient: County of Howard, MD ENERGY EFFICIENCY AND CONSERVATION BLOCK GRANTS NEPA COMPLIANCE FORM Activities Determination/ Categorical Exclusion Reviewer's Specific Instructions and Rationale (Restrictions and Allowable Activity) Electric Pick-up truck for on- site use at Alpha Ridge Landfill B5.1 None Landfill Forced Draft Heater A9 This CX applies to preliminary engineering and design tasks only. Additional information is required to make a NEPA determination for construction and operation tasks. Diesel Hybrid Truck B5.1 None Home Energy Audits A9 None Park Ballfield Lights Energy Efficiency B5.1 Waste Stream Clause Energy Efficiency Analysis via Monitoring of Sub-Meters Installation B5.1 None Energy Management Consultant A9 None High Efficiency Lighting - Rec & Parks B5.1

164

Recipient. County of Baltimore, MD ENERGY EFFICIENCY AND CONSERVATION BLOCK GRANTS NEPA  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

0 0 Recipient. County of Baltimore, MD ENERGY EFFICIENCY AND CONSERVATION BLOCK GRANTS NEPA COMPLIANCE FORM Activities Determination/ Categorical Exclusion Reviewer's Specific Instructions and Rationale (Restrictions and Allowable Activity) Renovation for the Green Resource Center B5.1 All administrative activities, audits, outreach, and technical advice should be CX'd. All EE activities are subject to the Waste Stream Clause, Historic Preservation clause, and Engineering clause. Energy Audits for Business & Government Structures A9, All, B5.1 None Revolving Loan Fund A9, All, B5.1 All administrative activities, audits, outreach, and technical advice should be CX'd. All EE activities are subject to the Waste Stream Clause, Historic Preservation clause, and Engineering clause.

165

Oral Histories: Dr. John W. Gofman, M.D., Ph.D.  

NLE Websites -- All DOE Office Websites (Extended Search)

7 7 HUMAN RADIATION STUDIES: REMEMBERING THE EARLY YEARS Oral History of Dr. John W. Gofman, M.D., Ph.D. Conducted December 20, 1994 United States Department of Energy Office of Human Radiation Experiments June 1995 CONTENTS Foreword Short Biography Oberlin College, Enrollment in Western Reserve Medical School To University of California, Berkeley to Study Physical Chemistry Assisting Seaborg's Research, Discovery of Uranium-233 The Manhattan Project From Research to Laboratory Production of Plutonium Joe Hamilton's Cavalier Approach to Radiation Medical Treatments With Radioactive Phosphorus (32P) Conflict Between University of California San Francisco and Berkeley Reflections on Ernest Lawrence Heart Disease Studies AEC Support for Heart Disease Studies Heparin and Lipoprotein Research With Human Subjects

166

Oral Histories: Oral History of Radiologist Henry I. Kohn, M.D., Ph.D.  

NLE Websites -- All DOE Office Websites (Extended Search)

1 1 HUMAN RADIATION STUDIES: REMEMBERING THE EARLY YEARS Oral History of Radiologist Henry I. Kohn, M.D., Ph.D. Conducted September 13, 1994 United States Department of Energy Office of Human Radiation Experiments June 1995 CONTENTS Foreword Short Biography Studying the Effects of X Rays on Animal Blood Chemistry at Oak Ridge Work at UCSF's Radiological Laboratory Advantages of Yeast Cells for Studying Radiation Effects Reflections on Bert Low-Beer and Joseph Hamilton Radiation Genetics Experiments on Mice Reflections on Reynold Brown and Henry Kaplan Establishment of Harvard's Joint Center for Radiation Therapy (Mid '60s) Radiological Assessment for the National Academy of Science Survey of Nuclear and Alternative Energy (1975–79) Biologist and Physicist Perspectives on Radiological Effects

167

Felix F? Camacho Governor Michael W. Cruz, M.D. Lieutenant Governor  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

O. Box 2950 Haghiia, Guam 96932 O. Box 2950 Haghiia, Guam 96932 TEL: (671) 472-8931 FAX: (671) 477-4826 EMAIL: governo@mail.gov.gu Felix F? Camacho Governor Michael W. Cruz, M.D. Lieutenant Governor 0 6 MAW 2009 The Honorable Steven Chu Secretary U.S. Department of Energy 1000 Independence Avenue, S. W. Washington, D.C. 20585 Re: State Energy Program Assurances Dear Secretary Chu: As a condition of receiving Guam's share of the $3.1 billion funding for the State Energy Program (SEP) under the American Recovery and Renewal Act of 2009 (H.R. l)(ARRA), I am providing the following assurances. I have written to the Consolidated Commission on Utilities, Guam's public utility commission, and requested that they consider additional actions to promote energy efficiency, consistent with the Federal

168

ANL/ALCF/ESP-13/14 NAMD - The Engine for Large-Scale Classical MD  

NLE Websites -- All DOE Office Websites (Extended Search)

4 4 NAMD - The Engine for Large-Scale Classical MD Simulations of Biomolecular Systems Based on a Polarizable Force Field ALCF-2 Early Science Program Technical Report Argonne Leadership Computing Facility About Argonne National Laboratory Argonne is a U.S. Department of Energy laboratory managed by UChicago Argonne, LLC under contract DE-AC02-06CH11357. The Laboratory's main facility is outside Chicago, at 9700 South Cass Avenue, Argonne, Illinois 60439. For information about Argonne and its pioneering science and technology programs, see www.anl.gov. Availability of This Report This report is available, at no cost, at http://www.osti.gov/bridge. It is also available on paper to the U.S. Department of Energy and its contractors, for a processing fee, from:

169

A study of QM/Langevin-MD simulation for oxygen-evolving center of photosystem II  

SciTech Connect

We have performed three QM/Langevin-MD simulations for oxygen-evolving complex (OEC) and surrounding residues, which are different configurations of the oxidation numbers on Mn atoms in the Mn{sub 4}O{sub 5}Ca cluster. By analyzing these trajectories, we have observed sensitivity of the change to the configuration of Mn oxidation state on O atoms of carboxyl on three amino acids, Glu354, Ala344, and Glu333. The distances from Mn to O atoms in residues contacting with the Mn{sub 4}O{sub 5}Ca cluster were analyzed for the three trajectories. We found the good correlation of the distances among the simulations. However, the distances with Glu354, Ala344, and Glu333 have not shown the correlation. These residues can be sensitive index of the changes of Mn oxidation numbers.

Uchida, Waka; Kimura, Yoshiro; Wakabayashi, Masamitsu [Department of Biomolecular Engineering, Tokyo Institute of Technology, Nagatsuta, Midori-ku, Yokohama 226-8503 (Japan); Hatakeyama, Makoto; Ogata, Koji; Nakamura, Shinichiro [RIKEN Research Cluster for Innovation, Nakamura Laboratory, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Yokojima, Satoshi [Tokyo University of Pharmacy and Life Sciences, 1432-1 Horinouchi, Hachioji, Tokyo 192-0392, Japan and RIKEN Research Cluster for Innovation, Nakamura Laboratory, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan)

2013-12-10T23:59:59.000Z

170

Hydrogen-Bonding Structure and Dynamics of Aqueous Carbonate Species from Car?Parrinello Molecular Dynamics Simulations  

Science Journals Connector (OSTI)

A comprehensive Car?Parrinello molecular dynamics (CP-MD) study of aqueous solutions of carbonic acid (H2CO3), bicarbonate (HCO3?), carbonate (CO32?), and carbon dioxide (CO2) provides new quantitative insight into the structural and dynamic aspects of the hydrogen-bonding environments for these important aqueous species and their effects on the structure, H-bonding, and dynamical behavior of the surrounding water molecules. ... The power spectra of the carbonate species were calculated as Fourier transforms of their velocity autocorrelation functions over the 14 ps production trajectories of the CP-MD simulations. ... The first solvation shell of the anion was found to contain between five and six hydrogen bonded water mols., compared to the six to seven waters found in analogous classical studies based on empirical potentials. ...

P. Padma Kumar; Andrey G. Kalinichev; R. James Kirkpatrick

2008-12-24T23:59:59.000Z

171

Surface Tensions in NaCl-Water-Air Systems from MD Simulations Ranjit Bahadur, Lynn M. Russell,*, and Saman Alavi  

E-Print Network (OSTI)

Surface Tensions in NaCl-Water-Air Systems from MD Simulations Ranjit Bahadur, Lynn M. Russell, Ottawa, Ontario K1A 0R6, Canada ReceiVed: July 9, 2007; In Final Form: July 30, 2007 Surface tensions to the surface tension, while the energy-integral and test area methods provide direct estimates. At 1 atm

Russell, Lynn

172

DSM-5What's new, what's controversial, and how does it fit with ICD? Presented by JanTerpstra, MD  

E-Print Network (OSTI)

The DSM-5What's new, what's controversial, and how does it fit with ICD? Presented by Jan of the development of the DSM-5. · Understand why some of the changes to diagnostic categories and specific mental. · Understand the current state of DSM and ICD integration. JanTerpstra, MD, is an assistant professor

Tipple, Brett

173

Alamethicin in lipid bilayers: Combined use of X-ray scattering and MD simulations Jianjun Pan a  

E-Print Network (OSTI)

Alamethicin in lipid bilayers: Combined use of X-ray scattering and MD simulations Jianjun Pan of Biological Sciences, Carnegie Mellon University, Pittsburgh, PA 15213, USA d Canadian Neutron Beam Centre:1PC with varying amounts of alamethicin (Alm). We combine the use of X-ray diffuse scattering

Nagle, John F.

174

Transient Analysis of a Preemptive Resume M/D/1/2/2 through Petri Nets \\Lambda  

E-Print Network (OSTI)

Transient Analysis of a Preemptive Resume M/D/1/2/2 through Petri Nets \\Lambda Andrea Bobbio a semantical generalization of the DSPNs by including preemptive mechanisms of resume type. This generalization different preemptive resume policies. Key words: Markov regenerative processes, Stochastic Petri Nets

Telek, Miklós

175

Multiscale simulation of polymer nano-composites (PNC) using molecular dynamics (MD) and generalized interpolation material point method (GIMP).  

E-Print Network (OSTI)

??Recent mechanical characterization experiments with pultruded E-Glass / polypropylene (PP) and compression molded E-Glass/Nylon-6 composite samples with 3-4 weight% nanoclay and baseline polymer (polymer without… (more)

Nair, Abilash Rajendran

2010-01-01T23:59:59.000Z

176

Nanoparticle coalescence and sintering: molecular dynamics simulation  

Science Journals Connector (OSTI)

Molecular Dynamics (MD) simulations are employed to better understand coalescence and sintering processes of gold nanoparticles. During coalescence in the liquid phase, the initial neck growth can be well described by the viscous flow model. With initial temperature right below the single particle melting temperature, the initial neck growth is controlled by viscous flow at first and then, by grain boundary diffusion. At initial temperatures well below melting, the sintering process occurs very rapidly, which may be attributed to a formation of liquid-like neck regions. The sintering of two free Au nanoparticles irradiated by a femtosecond laser pulse is also simulated by combining the two-temperature and MD models. It is shown that by increasing laser input energy, nanoparticles can be melted forming a single larger nanoparticle. The effects of multinanoparticle melting, solidification and sintering are also investigated.

N. Wang; S.I. Rokhlin; D.F. Farson

2007-01-01T23:59:59.000Z

177

Hydrogen storage and delivery mechanism of metal nanoclusters on a nanosheet.  

E-Print Network (OSTI)

??In this study, we used the Density functional theory (DFT) and Molecular dynamics (MD) to obtain the suitable hydrogen storage structure of Rh nanoclusters on… (more)

Huang, Li-Fan

2012-01-01T23:59:59.000Z

178

Reliable Identification of Compton-thick Quasars at z ? 2: Spitzer Mid-Infrared Spectroscopy of HDF-oMD49  

Science Journals Connector (OSTI)

Many models that seek to explain the origin of the unresolved X-ray background predict that Compton-thick active galactic nuclei (AGNs) are ubiquitous at high redshift. However, few distant Compton-thick AGNs have been reliably identified to date. Here we present Spitzer IRS spectroscopy and 3.6-70 ?m photometry of a -->z = 2.211 optically identified AGN (HDF-oMD49) that is formally undetected in the 2 Ms Chandra Deep Field-North (CDF-N) survey. The Spitzer IRS spectrum and spectral energy distribution of this object is AGN dominated, and a comparison of the energetics at X-ray wavelengths to those derived from mid-infrared (mid-IR) and optical spectroscopy shows that the AGN is intrinsically luminous ( -->L2–10 keV ? 3 ? 1044 ergs s?1) but heavily absorbed by Compton-thick material ( -->NH 1024 cm?2); i.e., this object is a Compton-thick quasar. Adopting the same approach that we applied to HDF-oMD49, we found a further six objects at -->z ? 2–2.5 in the literature that are also X-ray weak/undetected but have evidence for AGN activity from optical and/or mid-IR spectroscopy, and show that all of these sources are likely to be Compton-thick quasars with 10^{44}"/> -->L2–10 keV > 1044 ergs s?1. On the basis of the definition of Daddi et al., these Compton-thick quasars would be classified as mid-IR excess galaxies, and our study provides the first spectroscopic confirmation of Compton-thick AGN activity in a subsample of these -->z ? 2 mid-IR-bright galaxies. Using the four objects that lie in the CDF-N field, we estimate the space density of reliably identified Compton-thick quasars [ -->? ? (0.7–2.5) ? 10?5 Mpc?3 for 10^{44}"/> -->L2–10 keV > 1044 ergs s?1 objects at -->z ? 2–2.5] and show that Compton-thick accretion was probably as ubiquitous as unobscured accretion in the distant universe.

D. M. Alexander; R.-R. Chary; A. Pope; F. E. Bauer; W. N. Brandt; E. Daddi; M. Dickinson; D. Elbaz; N. A. Reddy

2008-01-01T23:59:59.000Z

179

Determination of the Dynamic Characteristics in the CO Transient Process in a PEM Fuel Cell Woo-kum Lee and J. W. Van Zee  

E-Print Network (OSTI)

Determination of the Dynamic Characteristics in the CO Transient Process in a PEM Fuel Cell Woo Road, Elkton, MD 21922-1488 Key words: PEM Fuel Cell, CO transient, Time constant Prepared publications #12;1 Determination of the Dynamic Characteristics in the CO Transient Process in a PEM Fuel Cell

Van Zee, John W.

180

Inner magnetosphere plasma densities  

E-Print Network (OSTI)

The radio plasma imager (RPI) on the IMAGE satellite performs radio sounding in the magnetosphere, transmitting coded signals stepping through the frequency range of interest and receiving the returned echoes. The measurements provide the echo amplitude as a function of frequency and echo delay time on a so-called plasmagram. A newly developed algorithm inverts THE echo traces on a plasmagram to electron density spatial distributions. Based on these observed density distributions, an empirical model is constructed to describe the two-dimensional density distribution in the inner magnetosphere.

Reinisch, B W

2002-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


181

Oral Histories: Physician James S. Robertson, M.D., Ph.D.  

NLE Websites -- All DOE Office Websites (Extended Search)

8 8 HUMAN RADIATION STUDIES: REMEMBERING THE EARLY YEARS Oral History of Physician James S. Robertson, M.D., Ph.D. Conducted January 20, 1995 United States Department of Energy Office of Human Radiation Experiments September 1995 CONTENTS Foreword Short Biography Education Research on Human Subjects at Berkeley Invited to Join the New Lab at Brookhaven (1950) Boron Neutron Capture Therapy Other AEC Biomedical Programs Brookhaven Human Use Committee Castle Bravo Atomic Weapon Test (March 1, 1954) Studies on Marshallese at Brookhaven Modern BNCT Treatment Leaves Brookhaven for the Mayo Clinic (1975) Joins the Department of Energy (1983) Work at the Naval Radiological Defense Laboratory (1953–55) Controversial Treatments and the "Crackpot File" FOREWORD I n December 1993, U.S. Secretary of Energy Hazel R. O'Leary announced her Openness Initiative. As part of this initiative, the Department of Energy undertook an effort to identify and catalog historical documents on radiation experiments that had used human subjects. The Office of Human Radiation Experiments coordinated the Department's search for records about these experiments. An enormous volume of historical records has been located. Many of these records were disorganized; often poorly cataloged, if at all; and scattered across the country in holding areas, archives, and records centers.

182

Slow dynamics of a protein backbone in molecular dynamics simulation revealed by time-structure based independent component analysis  

SciTech Connect

We recently proposed the method of time-structure based independent component analysis (tICA) to examine the slow dynamics involved in conformational fluctuations of a protein as estimated by molecular dynamics (MD) simulation [Y. Naritomi and S. Fuchigami, J. Chem. Phys. 134, 065101 (2011)]. Our previous study focused on domain motions of the protein and examined its dynamics by using rigid-body domain analysis and tICA. However, the protein changes its conformation not only through domain motions but also by various types of motions involving its backbone and side chains. Some of these motions might occur on a slow time scale: we hypothesize that if so, we could effectively detect and characterize them using tICA. In the present study, we investigated slow dynamics of the protein backbone using MD simulation and tICA. The selected target protein was lysine-, arginine-, ornithine-binding protein (LAO), which comprises two domains and undergoes large domain motions. MD simulation of LAO in explicit water was performed for 1 ?s, and the obtained trajectory of C{sub ?} atoms in the backbone was analyzed by tICA. This analysis successfully provided us with slow modes for LAO that represented either domain motions or local movements of the backbone. Further analysis elucidated the atomic details of the suggested local motions and confirmed that these motions truly occurred on the expected slow time scale.

Naritomi, Yusuke [Department of Supramolecular Biology, Graduate School of Nanobioscience, Yokohama City University, 1-7-29 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045 (Japan)] [Department of Supramolecular Biology, Graduate School of Nanobioscience, Yokohama City University, 1-7-29 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045 (Japan); Fuchigami, Sotaro, E-mail: sotaro@tsurumi.yokohama-cu.ac.jp [Department of Medical Life Science, Graduate School of Medical Life Science, Yokohama City University, 1-7-29 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045 (Japan)] [Department of Medical Life Science, Graduate School of Medical Life Science, Yokohama City University, 1-7-29 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045 (Japan)

2013-12-07T23:59:59.000Z

183

X-ray Diffraction and Molecular Dynamics Study of Medium-range Order in Ambient and Hot Water  

E-Print Network (OSTI)

We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 C) under normal pressure. Using a spherically curved Ge crystal an energy resolution better than 15 eV has been achieved which eliminates influence from Compton scattering. The high quality of the data allows a precise oxygen-oxygen pair correlation function (PCF) to be directly derived from the Fourier transform of the experimental data resolving shell structure out to ~12 {\\AA}, i.e. 5 hydration shells. Large-scale molecular dynamics (MD) simulations using the TIP4P/2005 force-field reproduce excellently the experimental shell-structure in the range 4-12 {\\AA} although less agreement is seen for the first peak in the PCF. The Local Structure Index [J. Chem. Phys. 104, 7671 (1996)] identifies a tetrahedral minority giving the intermediate-range oscillations in the PCF and a disordered majority providing a more featureless background in this range. The current study supports the proposal that the structure of liquid water, even at high temperatures, can be described in terms of a two-state fluctuation model involving local structures related to the high-density and low-density forms of liquid water postulated in the liquid-liquid phase transition hypothesis.

Congcong Huang; K. T. Wikfeldt; D. Nordlund; U. Bergmann; T. McQueen; J. Sellberg; L. G. M. Pettersson; A. Nilsson

2011-07-24T23:59:59.000Z

184

Molecular dynamics simulation of chains mobility in polyethylene crystal  

E-Print Network (OSTI)

The mobility of polymer chains in perfect polyethylene (PE) crystal was calculated as a function of temperature and chain length through Molecular dynamics (MD) in united atom approximation. The results demonstrate that the chain mobility drastically increases in the vicinity of the phase transition from the orthorhombic to quasi-hexagonal phase. In the quasi-hexagonal phase, the chain mobility is almost independent on temperature and inversely proportional to the chain length.

V. I. Sultanov; V. V. Atrazhev; D. V. Dmitriev; S. F. Burlatsky

2014-01-17T23:59:59.000Z

185

Density | OpenEI  

Open Energy Info (EERE)

Density Density Dataset Summary Description This dataset is part of a larger internal dataset at the National Renewable Energy Laboratory (NREL) that explores various characteristics of large solar electric (both PV and CSP) facilities around the United States. This dataset focuses on the land use characteristics for solar facilities that are either under construction or currently in operation. Source Land-Use Requirements for Solar Power Plants in the United States Date Released June 25th, 2013 (5 months ago) Date Updated Unknown Keywords acres area average concentrating solar power csp Density electric hectares km2 land land requirements land use land-use mean photovoltaic photovoltaics PV solar statistics Data application/vnd.openxmlformats-officedocument.spreadsheetml.sheet icon Master Solar Land Use Spreadsheet (xlsx, 1.5 MiB)

186

Single-Nucleon Densities  

NLE Websites -- All DOE Office Websites (Extended Search)

Densities Densities This web page presents single-nucleon densities calculated for a variety of nuclei in the range A=2-10 with some preliminary results for A=11,12. These are from variational Monte Carlo calculations (VMC) using the Argonne v18 two-nucleon and Urbana X three-nucleon potentials (AV18+UX). (Urbana X is intermediate between the Urbana IX and Illinois-7 models; it has the form of UIX supplemented with a two-pion S-wave piece, while the strengths of its terms are taken from the IL7 model. It does NOT have the three-pion-ring term of IL7.) These VMC wave functions are the starting trial functions for a number of recent Green's function Monte Carlo (GFMC) calculations: Brida, et al., Phys. Rev. C 84, 024319 (2011); McCutchan, et al., Phys. Rev. C 86, 024315 (2012);

187

Constraints on the density dependence of the symmetry energy  

E-Print Network (OSTI)

Collisions involving 112Sn and 124Sn nuclei have been simulated with the improved Quantum Molecular Dynamics transport model. The results of the calculations reproduce isospin diffusion data from two different observables and the ratios of neutron and proton spectra. By comparing these data to calculations performed over a range of symmetry energies at saturation density and different representations of the density dependence of the symmetry energy, constraints on the density dependence of the symmetry energy at sub-normal density are obtained. Results from present work are compared to constraints put forward in other recent analysis.

M. B. Tsang; Yingxun Zhang; P. Danielewicz; M. Famiano; Zhuxia Li; W. G. Lynch; A. W. Steiner

2008-11-19T23:59:59.000Z

188

Constraints on the Density Dependence of the Symmetry Energy  

SciTech Connect

Collisions involving {sup 112}Sn and {sup 124}Sn nuclei have been simulated with the improved quantum molecular dynamics transport model. The results of the calculations reproduce isospin diffusion data from two different observables and the ratios of neutron and proton spectra. By comparing these data to calculations performed over a range of symmetry energies at saturation density and different representations of the density dependence of the symmetry energy, constraints on the density dependence of the symmetry energy at subnormal density are obtained. The results from the present work are compared to constraints put forward in other recent analyses.

Tsang, M. B.; Danielewicz, P.; Lynch, W. G.; Steiner, A. W. [Joint Institute of Nuclear Astrophysics and National Superconducting Cyclotron Laboratory, Michigan State University, East Lansing, Michigan 48824 (United States); Physics and Astronomy Department, Michigan State University, East Lansing, Michigan 48824 (United States); Zhang Yingxun [Joint Institute of Nuclear Astrophysics and National Superconducting Cyclotron Laboratory, Michigan State University, East Lansing, Michigan 48824 (United States); China Institute of Atomic Energy, P.O. Box 275 (18), Beijing 102413 (China); Famiano, M. [Physics Department, Western Michigan University, Kalamazoo, Michigan 49008 (United States); Li, Zhuxia [China Institute of Atomic Energy, P.O. Box 275 (18), Beijing 102413 (China)

2009-03-27T23:59:59.000Z

189

Constraints on the density dependence of the symmetry energy  

E-Print Network (OSTI)

Collisions involving 112Sn and 124Sn nuclei have been simulated with the improved Quantum Molecular Dynamics transport model. The results of the calculations reproduce isospin diffusion data from two different observables and the ratios of neutron and proton spectra. By comparing these data to calculations performed over a range of symmetry energies at saturation density and different representations of the density dependence of the symmetry energy, constraints on the density dependence of the symmetry energy at sub-normal density are obtained. Results from present work are compared to constraints put forward in other recent analysis.

Tsang, M B; Danielewicz, P; Famiano, M; Li, Zhuxia; Lynch, W G; Steiner, A W

2008-01-01T23:59:59.000Z

190

Density Functional Theory for Superconductors  

E-Print Network (OSTI)

Density Functional Theory for Superconductors LATHIOTAKIS, A. MARQUES, 1,2,3 LU DERS, L. FAST, 2004 words: theory superconductors; density functional theory; critical temperature; exchange matter physics theoretical chemistry is density functional theory (DFT). foundations were established mid

Gross, E.K.U.

191

Relativistic Nuclear Energy Density Functionals  

Science Journals Connector (OSTI)

......research-article Articles Relativistic Nuclear Energy Density Functionals Dario Vretenar...196, 2012 137 Relativistic Nuclear Energy Density Functionals Dario Vretenar...and P. Ring 2. Relativistic nuclear energy density functionals Even though......

Dario Vretenar; Tamara Niksic; Peter Ring

2012-10-01T23:59:59.000Z

192

Energy in density gradient  

E-Print Network (OSTI)

Inhomogeneous plasmas and fluids contain energy stored in inhomogeneity and they naturally tend to relax into lower energy states by developing instabilities or by diffusion. But the actual amount of energy in such inhomogeneities has remained unknown. In the present work the amount of energy stored in a density gradient is calculated for several specific density profiles in a cylindric configuration. This is of practical importance for drift wave instability in various plasmas, and in particular in its application in models dealing with the heating of solar corona because the instability is accompanied with stochastic heating, so the energy contained in inhomogeneity is effectively transformed into heat. It is shown that even for a rather moderate increase of the density at the axis in magnetic structures in the corona by a factor 1.5 or 3, the amount of excess energy per unit volume stored in such a density gradient becomes several orders of magnitude greater than the amount of total energy losses per unit ...

Vranjes, J

2015-01-01T23:59:59.000Z

193

Multiple density layered insulator  

DOE Patents (OSTI)

A multiple density layered insulator for use with a laser is disclosed wh provides at least two different insulation materials for a laser discharge tube, where the two insulation materials have different thermoconductivities. The multiple layer insulation materials provide for improved thermoconductivity capability for improved laser operation.

Alger, Terry W. (Tracy, CA)

1994-01-01T23:59:59.000Z

194

Surface properties of liquid mercury: a comparison of density-dependent and density-independent force fields  

E-Print Network (OSTI)

The surface properties of liquid mercury (Hg) at a temperature of 293 K are investigated by classical Molecular Dynamics simulation using density-independent (DI) and density-dependent (DD) force fields. The latter force fields were introduced to improve the description of surface properties. Both force fields yield lower values of the surface tension in comparison to experimental data. Moreover, the density-dependent force field results in an anomalous thermodynamic behavior. These findings are rationalized by liquid-state theory. An optimized, density-independent force field is proposed that yields a higher surface tension and, at the same time, provides an accurate description of the liquid-vapor coexistence.

A. Iakovlev; D. Bedrov; M. Müller

2014-12-08T23:59:59.000Z

195

Simulation of shock-induced melting of Ni using molecular dynamics coupled to a two-temperature model  

E-Print Network (OSTI)

Department, University of Uppsala, Box 530, SE-751 21 Uppsala, Sweden 2Lawrence Livermore National Laboratory, Livermore, California 94550, USA 3National Centre for Laser Applications, Galway, Ireland 4Department at the National Ignition Facility NIF . Molecular dynamics MD simulations have been success- fully employed

Zhigilei, Leonid V.

196

Gedanken densities and exact constraints in density functional theory  

SciTech Connect

Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities are designed for the purpose of this construction, but need not be realistic. The uniform electron gas is an old gedanken density. Here, we propose a spherical two-electron gedanken density in which the dimensionless density gradient can be an arbitrary positive constant wherever the density is non-zero. The Lieb-Oxford lower bound on the exchange energy can be satisfied within a generalized gradient approximation (GGA) by bounding its enhancement factor or simplest GGA exchange-energy density. This enhancement-factor bound is well known to be sufficient, but our gedanken density shows that it is also necessary. The conventional exact exchange-energy density satisfies no such local bound, but energy densities are not unique, and the simplest GGA exchange-energy density is not an approximation to it. We further derive a strongly and optimally tightened bound on the exchange enhancement factor of a two-electron density, which is satisfied by the local density approximation but is violated by all published GGA's or meta-GGA’s. Finally, some consequences of the non-uniform density-scaling behavior for the asymptotics of the exchange enhancement factor of a GGA or meta-GGA are given.

Perdew, John P. [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States) [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122 (United States); Ruzsinszky, Adrienn; Sun, Jianwei [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States)] [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Burke, Kieron [Department of Chemistry and Department of Physics, University of California, Irvine, California 92697 (United States)] [Department of Chemistry and Department of Physics, University of California, Irvine, California 92697 (United States)

2014-05-14T23:59:59.000Z

197

ANL/ALCF/ESP-13/14 NAMD -The Engine for Large-Scale Classical MD  

E-Print Network (OSTI)

of the potential energy function and the efficiency of the dynamic algorithm enabling the adequate configurational the leadership supercomputer Blue Gene/Q Mira. To address the issue of potential energy accuracy, classical Drude Systems Based on a Polarizable Force Field ALCF-2 Early Science Program Technical Report Argonne

Kemner, Ken

198

A Density Functional Theory Study of Hydrogen Adsorption in MOF-5 Tim Mueller and Gerbrand Ceder*  

E-Print Network (OSTI)

A Density Functional Theory Study of Hydrogen Adsorption in MOF-5 Tim Mueller and Gerbrand Ceder initio molecular dynamics in the generalized gradient approximation to density functional theory to store hydrogen with sufficient gravimetric and volumetric densities to be economi- cally practical

Ceder, Gerbrand

199

Scaled Density Functional Theory Correlation Functionals Mohammed M. Ghouri,a  

E-Print Network (OSTI)

Scaled Density Functional Theory Correlation Functionals Mohammed M. Ghouri,a Saurabh Singh,a and B by Density Functional Theory (DFT)2 correlation functionals without significant deterioration that a simple one parameter scaling of the dynamical correlation energy estimated by the Density Functional

Ramachandran, Bala (Ramu)

200

Observation of a Rotational Band in the Odd-Z Transfermium Nucleus {sub 101}{sup 251}Md  

SciTech Connect

A rotational band has been unambiguously observed in an odd-proton transfermium nucleus for the first time. An in-beam {gamma}-ray spectroscopic study of {sub 101}{sup 251}Md has been performed using the {gamma}-ray array JUROGAM combined with the gas-filled separator RITU and the focal plane device GREAT. The experimental results, compared to Hartree-Fock-Bogolyubov calculations, lead to the interpretation that the rotational band is built on the [521]1/2{sup -} Nilsson state.

Chatillon, A.; Theisen, Ch.; Bouchez, E.; Clement, E.; Goergen, A.; Huerstel, A.; Korten, W.; Le Coz, Y.; Wilson, J. N. [CEA-SACLAY, DSM/DAPNIA/SPhN, F-91191 Gif-sur-Yvette Cedex (France); Butler, P. A.; Herzberg, R.-D.; Jones, G. D. [Oliver Lodge Laboratory, University of Liverpool, L697ZE (United Kingdom); Dorvaux, O.; Gall, B. J. P.; Khalfallah, F.; Rousseau, M. [Institut Pluridisciplinaire Hubert Curien, F-67037 Strasbourg (France); Eeckhaudt, S.; Grahn, T.; Greenlees, P. T.; Jones, P. [Department of Physics, University of Jyvaeskylae, Fin-40500 (Finland)] (and others)

2007-03-30T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


201

Probing the density dependence of symmetry energy at subsaturation density with HICs  

E-Print Network (OSTI)

The reaction mechanism of the central collisions and peripheral collisions for $^{112,124}Sn+^{112,124}Sn$ at $E/A=50MeV$ is investigated within the framework of the Improved Quantum Molecular Dynamics model. The results show that multifragmentation process is an important mechanism at this energy region, and the influence of the cluster emission on the double n/p ratios and the isospin transport ratio are important. Furthermore, three observables, double n/p ratios, isospin diffusion and the rapidity distribution of the ratio $R_{7}$ for $^{112,124}Sn+^{112,124}Sn$ at E/A=50MeV are analyzed with the Improved Quantum Molecular Dynamics model. The results show that these three observables are sensitive to the density dependence of the symmetry energy. By comparing the calculation results to the data, the consistent constraint on the density dependence of the symmetry energy from these three observables is obtained.

Zhang, Yingxun; Li, Zhuxia; Danielewicz, P; Lynch, W G; Lu, Xiaohua

2009-01-01T23:59:59.000Z

202

Probing the density dependence of symmetry energy at subsaturation density with HICs  

E-Print Network (OSTI)

The reaction mechanism of the central collisions and peripheral collisions for $^{112,124}Sn+^{112,124}Sn$ at $E/A=50MeV$ is investigated within the framework of the Improved Quantum Molecular Dynamics model. The results show that multifragmentation process is an important mechanism at this energy region, and the influence of the cluster emission on the double n/p ratios and the isospin transport ratio are important. Furthermore, three observables, double n/p ratios, isospin diffusion and the rapidity distribution of the ratio $R_{7}$ for $^{112,124}Sn+^{112,124}Sn$ at E/A=50MeV are analyzed with the Improved Quantum Molecular Dynamics model. The results show that these three observables are sensitive to the density dependence of the symmetry energy. By comparing the calculation results to the data, the consistent constraint on the density dependence of the symmetry energy from these three observables is obtained.

Yingxun Zhang; M. B. Tsang; Zhuxia Li; P. Danielewicz; W. G. Lynch; Xiaohua Lu

2009-11-09T23:59:59.000Z

203

Vibrational Spectra of Small Protonated Peptides from Finite Temperature MD Simulations and IRMPD Spectroscopy  

Science Journals Connector (OSTI)

Finite temperature Born?Oppenheimer DFT-based molecular dynamics simulations are presented for the vibrational spectroscopy of the prototype gas-phase Ala2H+ and Ala3H+ protonated peptides. ... This is due to the natural broadening arising from the finite temperature of the calculations, the conformational dynamics of the molecules in the simulations, and all anharmonicities which are naturally taken into account in the present calculations. ... We are grateful to the Royal Society for a USA/Canada Research Fellowship (T.D.V.) and a University Research Fellowship (L.C.S.), to The Leverhulme Trust (T.B., L.C.S., Grant F/08788G), and to Linacre College (T.D.V.) and Corpus Christi College, Oxford (T.B., L.C.S.) for support. ...

A. Cimas; T. D. Vaden; T. S. J. A. de Boer; L. C. Snoek; M.-P. Gaigeot

2009-03-20T23:59:59.000Z

204

Test of the Gouy-Chapman Theory for a Charged Lipid Membrane against Explicit-Solvent Molecular Dynamics Simulations  

Science Journals Connector (OSTI)

A wealth of experimental data has verified the applicability of the Gouy-Chapman (GC) theory to charged lipid membranes. Surprisingly, a validation of GC by molecular dynamics (MD) simulations has been elusive. Here, we report a test of GC against extensive MD simulations of an anionic lipid bilayer solvated by water at different concentrations of NaCl or KCl. We demonstrate that the ion distributions from the simulations agree remarkably well with GC predictions when information on the adsorption of counterions to the bilayer is incorporated.

Myunggi Yi; Hugh Nymeyer; Huan-Xiang Zhou

2008-07-18T23:59:59.000Z

205

High Energy Density Capacitors  

SciTech Connect

BEEST Project: Recapping is developing a capacitor that could rival the energy storage potential and price of today’s best EV batteries. When power is needed, the capacitor rapidly releases its stored energy, similar to lightning being discharged from a cloud. Capacitors are an ideal substitute for batteries if their energy storage capacity can be improved. Recapping is addressing storage capacity by experimenting with the material that separates the positive and negative electrodes of its capacitors. These separators could significantly improve the energy density of electrochemical devices.

None

2010-07-01T23:59:59.000Z

206

Molecular Dynamics Simulations of Solutions at Constant Chemical Potential  

E-Print Network (OSTI)

Molecular Dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, that range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size effects, such as the solution being depleted as the chemical process proceeds, that influence the outcome of the simulations. To overcome these limitations, one must allow the system to exchange molecules with a macroscopic reservoir, thus sampling a Grand-Canonical ensemble. Despite the fact that different remedies have been proposed, this still represents a key challenge in molecular simulations. In the present work we propose the C$\\mu$MD method, which introduces an external force that controls the environment of the chemical process of interest. This external force, drawing molecules from a finite reservoir, maintains the chemical potential constant in the region where the process takes place. We have applied the C$\\mu$MD method to the paradigmatic case of urea crystall...

Perego, Claudio; Parrinello, Michele

2015-01-01T23:59:59.000Z

207

Analysis of Borderline Substitution/Electron Transfer Pathways from Direct ab initio MD Simulations  

SciTech Connect

Ab initio molecular dynamics simulations were carried out for the borderline reaction pathways in the reaction of CH2O?- with CH3Cl. The simulations reveal distinctive features of three types of mechanisms passing through the SN2-like transition state (TS): (i) a direct formation of SN2 products, (ii) a direct formation of ET products, and (iii) a 2-step formation of ET products via the SN2 valley. The direct formation of the ET product through the SN2-like TS appears to be more favorable at higher temperatures. The 2-step process depends on the amount of energy that goes into the C-C stretching mode.

Yamataka, H (Osaka University, Japan); Aida, M A. (Department of Chemistry, Graduate School of Science, Hiroshima University); Dupuis, Michel (BATTELLE (PACIFIC NW LAB))

2001-12-01T23:59:59.000Z

208

Lattice Boltzmann scheme for fluids with dynamic heterogeneities  

Science Journals Connector (OSTI)

We introduce and discuss a three-dimensional mesoscopic lattice Boltzmann model for the numerical simulation of strongly-interacting fluids with dynamic inhomogeneities. The model is based on an extension of the standard lattice Boltzmann dynamics in which streaming between neighboring lattice sites is constrained by the value of the nonlocal density of the surrounding fluid. The resulting dynamics exhibits typical features of dynamically heterogeneous fluids, such as long-time relaxation, non-Gaussian density distributions and dynamic heterogeneities. Due to its intrinsically parallel dynamics and absence of statistical noise, the method is expected to compute significantly faster than molecular dynamics, Monte Carlo, and lattice glass models.

A. Lamura and S. Succi

2006-06-28T23:59:59.000Z

209

Sensitivity of nuclear stopping towards density dependent symmetry energy  

E-Print Network (OSTI)

The effect of density dependent symmetry energy on nuclear-stopping is studied using isospin-dependent quantum molecular dynamics model(IQMD). We have used the reduced isospin-dependent cross-section with soft(S) equation of state for the systems having different isostopic content, to explore the various aspects of nuclear stopping. The aim is to pin down the nature of the nuclear stopping with density dependent symmetry energy. Nuclear stopping is found to be sensitive towards the various forms of the density dependent symmetry energy. The nuclear stopping tends to decrease for the stiffer equation of state (EOS), i.e. larger values of gamma.

Karan Singh Vinayak; Suneel Kumar

2011-10-11T23:59:59.000Z

210

The Subthermocline Lens D1. Part II: Kinematics and Dynamics  

Science Journals Connector (OSTI)

The dynamics of a subthermocline lens observed during the POLYMODE Local Dynamics Experiment are examined using density data and measurements of the velocity field obtained by an absolute velocity profiler. It is shown that the momentum balance ...

B. A. Elliott; T. B. Sanford

1986-03-01T23:59:59.000Z

211

Charge Density Wave Compounds  

NLE Websites -- All DOE Office Websites (Extended Search)

Fisher Research Group Fisher Research Group Layered Chalcogenides 29 February 2008 Controlling the Wave by Brad Plummer, SLAC Communications Stanford University researchers working in part at SSRL have discovered a novel set of properties pertaining to a compound of materials called tritellurides. These compounds, composed of three atoms of tellurium and a single atom of one of the rare earth elements, demonstrate unique electronic properties that can be controlled by altering the temperature of the material. The tritellurides display phenomena known as charge density waves (CDW). In a normal conductive metal, electrons persist in a "sea" wherein they are evenly distributed and equally available, or conductive. A CDW occurs under certain circumstances and causes the electrons to clump together, lowering their availability, and thereby lowering the compound's conductivity. Tellurium, when crystallized into quasi-two-dimensional planes and combined with rare earth elements, produces a material with CDWs that can be manipulated and controlled.

212

Nuclear energy density optimization  

Science Journals Connector (OSTI)

We carry out state-of-the-art optimization of a nuclear energy density of Skyrme type in the framework of the Hartree-Fock-Bogoliubov theory. The particle-hole and particle-particle channels are optimized simultaneously, and the experimental data set includes both spherical and deformed nuclei. The new model-based, derivative-free optimization algorithm used in this work has been found to be significantly better than standard optimization methods in terms of reliability, speed, accuracy, and precision. The resulting parameter set unedf0 results in good agreement with experimental masses, radii, and deformations and seems to be free of finite-size instabilities. An estimate of the reliability of the obtained parameterization is given, based on standard statistical methods. We discuss new physics insights offered by the advanced covariance analysis.

M. Kortelainen; T. Lesinski; J. Moré; W. Nazarewicz; J. Sarich; N. Schunck; M. V. Stoitsov; S. Wild

2010-08-13T23:59:59.000Z

213

Density Functional Theory for Superconductors  

E-Print Network (OSTI)

Density Functional Theory for Superconductors N. N. LATHIOTAKIS,1,2 M. A. L. MARQUES,1,2,3 M. LU; density functional theory; critical temperature; exchange and correlation; phonon and theoretical chemistry is density functional theory (DFT). Its foundations were established in the mid-1960s

Gross, E.K.U.

214

Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures  

E-Print Network (OSTI)

Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures Elodie Salmon a , Adri C.T. van Duin b , François Lorant Brown coal using the ReaxFF reactive force field. We find that these reactive MD simulations

Goddard III, William A.

215

Early Type Galaxy Core Phase Densities  

E-Print Network (OSTI)

Early type galaxies, ellipticals and S0's, have two distinct core density profiles, either a power law or nearly flat in projection. The two core types are distributed with substantial overlap in luminosity, radius, mass and velocity dispersion, however, the cores separate into two distinct distributions in their coarse grain phase density, Q_0 = rho/sigma^3,suggesting that dynamical processes played a dominant role in their origin. The transition phase density separating the two elliptical types is approximately 0.003 M_sun pc^-3 km^-3 s^3,. The Q_0*M_c^2 vs M_c diagram shows that globular clusters, nuclear star clusters and power-law cores fall on what is likely a "collisional" sequence of inspiralling globular clusters. on which the relative core mass excess varies as the bulk stellar mass to the -0.34+/-0.08 power, close to predictions, albeit with a correlation coefficient of -0.46. Both power-law and cored galaxies lie on a single sequence of approximately Q_0 ~r_c^-2.2, suggesting that transport proces...

Carlbeg, Raymond

2014-01-01T23:59:59.000Z

216

DENSITY ENHANCEMENTS AND VOIDS FOLLOWING PATCHY RECONNECTION  

SciTech Connect

We show, through a simple patchy reconnection model, that retracting reconnected flux tubes may present elongated regions relatively devoid of plasma, as well as long lasting, dense central hot regions. Reconnection is assumed to happen in a small patch across a Syrovatskii (non-uniform) current sheet (CS) with skewed magnetic fields. The background magnetic pressure has its maximum at the center of the CS plane and decreases toward its edges. The reconnection patch creates two V-shaped reconnected tubes that shorten as they retract in opposite directions, due to magnetic tension. One of them moves upward toward the top edge of the CS, and the other one moves downward toward the top of the underlying arcade. Rotational discontinuities (RDs) propagate along the legs of the tubes and generate parallel supersonic flows that collide at the center of the tube. There, gas-dynamic shocks that compress and heat the plasma are launched outwardly. The descending tube moves through the bottom part of the CS where it expands laterally in response to the decreasing background magnetic pressure. This effect may decrease plasma density by 30%-50% of background levels. This tube will arrive at the top of the arcade that will slow it to a stop. Here, the perpendicular dynamics is halted, but the parallel dynamics continues along its legs; the RDs are shut down, and the gas is rarified to even lower densities. The hot post-shock regions continue evolving, determining a long lasting hot region on top of the arcade. We provide an observational method based on total emission measure and mean temperature that indicates where in the CS the tube has been reconnected.

Guidoni, S. E.; Longcope, D. W., E-mail: guidoni@physics.montana.edu [Department of Physics, Montana State University, Bozeman, MT 59717-3840 (United States)

2011-04-01T23:59:59.000Z

217

Dynamics of a Submesoscale Surface Ocean Density Front  

E-Print Network (OSTI)

pushbroom 450 cross-track FLIR SC6000 1.0-5.0 (Mid wave)work by Jeroen Molemaker. A FLIR A325 long wave IR (7.5-13of clouds or vessels. The FLIR A325 is accurate to ± 2% of

Abramczyk, Marshall

2012-01-01T23:59:59.000Z

218

Dynamics of a Submesoscale Surface Ocean Density Front  

E-Print Network (OSTI)

green [Jeroen Molemaker, personal communication]. ..in green [Jeroen Molemaker, personal communication]. Figure

Abramczyk, Marshall

2012-01-01T23:59:59.000Z

219

Consortium Ethics Program Announces New Director The CEP is pleased to announce and welcome Aviva Katz, MD, MA, as Director of the  

E-Print Network (OSTI)

Consortium Ethics Program Announces New Director The CEP is pleased to announce and welcome Aviva Katz, MD, MA, as Director of the Consortium Ethics Program starting April 1, 2014 of Pediatrics, and a member and chair of the Ethics and Advocacy Committee for the American Pediatric

Jiang, Huiqiang

220

Course of Tic Severity in Tourette Syndrome: The First Two Decades James F. Leckman, MD*; Heping Zhang, PhD; Amy Vitale, BA*; Fatima Lahnin, BA*;  

E-Print Network (OSTI)

Course of Tic Severity in Tourette Syndrome: The First Two Decades James F. Leckman, MD*; Heping was to examine the course of tic severity during the first 2 decades of life. Method. A birth-year cohort of 42 their initial clinical evaluation. Data concerning the onset and course of tic severity until 18 years of age

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


221

Md. Mottaleb Hossain won "People's Choice" award in the student poster competition at CS/ECE Tech Day 2014 at The University of New Mexico  

E-Print Network (OSTI)

Day 2014 at The University of New Mexico CHTM and OSE-ECE graduate student, Md. Mottaleb Hossain, won at The University of New Mexico, USA for his poster titled "Low voltage CMOS compatible linear-mode p-n junction works with Electrical and Computer Engineering Professor Majeed M. Hayat, CHTM Associate Director, OSE

New Mexico, University of

222

Generation of Gaussian Density Fields  

E-Print Network (OSTI)

This document describes analytical and numerical techniques for the generation of Gaussian density fields, which represent cosmological density perturbations. The mathematical techniques involved in the generation of density harmonics in k-space, the filtering of the density fields, and the normalization of the power spectrum to the measured temperature fluctuations of the Cosmic Microwave Background, are presented in details. These techniques are well-known amongst experts, but the current literature lacks a formal description. I hope that this technical report will prove useful to new researchers moving into this field, sparing them the task of reinventing the wheel.

Hugo Martel

2005-06-22T23:59:59.000Z

223

MD-Predicted Phase diagrams for Pattern Formation due to Ion Irradiation  

E-Print Network (OSTI)

Energetic particle irradiation of solids can cause surface ultra-smoothening, self-organized nanoscale pattern formation, or degradation of the structural integrity of nuclear reactor components. Periodic patterns including high-aspect ratio quantum dots, with occasional long-range order and characteristic spacing as small as 7 nm, have stimulated interest in this method as a means of sub-lithographic nanofabrication. Despite intensive research there is little fundamental understanding of the mechanisms governing the selection of smooth or patterned surfaces, and precisely which physical effects cause observed transitions between different regimes has remained a matter of speculation. Here we report the first prediction of the mechanism governing the transition from corrugated surfaces to flatness, using only parameter-free molecular dynamics simulations of single-ion impact induced crater formation as input into a multi-scale analysis, and showing good agreement with experiment. Our results overturn the paradigm attributing these phenomena to the removal of target atoms via sputter erosion. Instead, the mechanism dominating both stability and instability is shown to be the impact-induced redistribution of target atoms that are not sputtered away, with erosive effects being essentially irrelevant. The predictions are relevant in the context of tungsten plasma-facing fusion reactor walls which, despite a sputter erosion rate that is essentially zero, develop, under some conditions, a mysterious nanoscale topography leading to surface degradation. Our results suggest that degradation processes originating in impact-induced target atom redistribution effects may be important, and hence that an extremely low sputter erosion rate is an insufficient design criterion for morphologically stable solid surfaces under energetic particle irradiation.

Scott A. Norris; Juha Samela; Laura Bukonte; Marie Backman; Djurabekova Flyura; Kai Nordlund; Charbel S. Madi; Michael P. Brenner; Michael J. Aziz

2010-12-23T23:59:59.000Z

224

Charge transport, configuration interaction and Rydberg states under density functional theory  

E-Print Network (OSTI)

Density functional theory (DFT) is a computationally efficient formalism for studying electronic structure and dynamics. In this work, we develop DFT-based excited-state methods to study electron transport, Rydberg excited ...

Cheng, Chiao-Lun

2008-01-01T23:59:59.000Z

225

Condensation ---conditional density propagation for visual Michael Isard and Andrew Blake,  

E-Print Network (OSTI)

Condensation --- conditional density propagation for visual tracking Michael Isard and Andrew Blake simultaneous alternative hypotheses. The Condensation algorithm uses ``factored sampling'', previously applied by a randomly generated set. Condensation uses learned dynamical models, together with visual observations

226

Density Functional Theory (DFT) Simulated Annealing (SA)  

E-Print Network (OSTI)

. . . . . . . . 9 2009 #12;! " # $ % & - " # $ %' ! " # # $ % & # ( # " ) Density Functional Theory) % Lattice-Boltzmann (LBM) #12;! " # $ % & - " # $ %' ! " # # $ % & # ( # " ) Density Functional Theory (DFT;! " # $ % & - " # $ %' ! " # # $ % & # ( # " ) Density Functional Theory (DFT) Simulated Annealing (SA) Monte Carlo &$ ' ' (GCMC

227

Direct Experimental Determination of Spectral Densities of Molecular Complexes  

E-Print Network (OSTI)

Determining the spectral density of a molecular system immersed in a proteomic scaffold and in contact to a solvent is a fundamental challenge in the coarse-grained description of, e.g., electron and energy transfer dynamics. Once the spectral density is characterized, all the time scales are captured and no artificial separation between fast and slow processes need be invoked. Based on the fluorescence Stokes shift function, we utilize a simple and robust strategy to extract the spectral density of a number of molecular complexes from available experimental data. Specifically, we show that experimental data for dye molecules in several solvents, amino acid proteins in water, and some photochemical systems (e.g., rhodopsin and green fluorescence proteins), are well described by a three-parameter family of sub-Ohmic spectral densities that are characterized by a fast initial Gaussian-like decay followed by a slow algebraic-like decay rate at long times.

Pachon, Leonardo A

2014-01-01T23:59:59.000Z

228

Why are Fluid Densities So Low in Carbon Nanotubes?  

E-Print Network (OSTI)

The equilibrium density of fluids under nanoconfinement can differ substantially from their bulk density. Using a mean-field approach to describe the energetic landscape near the carbon nanotube (CNT) wall, we obtain analytical results describing the lengthscales associated with the layering observed at the fluid-CNT interface. When combined with molecular simulation results for the fluid density in the layered region, this approach allows us to derive a closed-form prediction for the overall equilibrium fluid density as a function of the CNT radius that is in excellent agreement with molecular dynamics simulations. We also show how aspects of this theory can be extended to describe water confined within CNTs and find good agreement with results from the literature.

Wang, Gerald J

2014-01-01T23:59:59.000Z

229

Why are Fluid Densities So Low in Carbon Nanotubes?  

E-Print Network (OSTI)

The equilibrium density of fluids under nanoconfinement can differ substantially from their bulk density. Using a mean-field approach to describe the energetic landscape near the carbon nanotube (CNT) wall, we obtain analytical results describing the lengthscales associated with the layering observed at the fluid-CNT interface. When combined with molecular simulation results for the fluid density in the layered region, this approach allows us to derive a closed-form prediction for the overall equilibrium fluid density as a function of the CNT radius that is in excellent agreement with molecular dynamics simulations. We also show how aspects of this theory can be extended to describe water confined within CNTs and find good agreement with results from the literature.

Gerald J. Wang; Nicolas G. Hadjiconstantinou

2014-09-27T23:59:59.000Z

230

short course on density-functional theory lectures given at the Fudan University, Shanghai, January 11-15, 2010  

E-Print Network (OSTI)

short course on density-functional theory lectures given at the Fudan University, Shanghai, January transforms Lecture 2: Density-functional theory · the electronic ground state as a functional of the external-order derivatives from (density-functional) perturbation theory · the 2n+1 theorem · lattice dynamics from DFPT

Gong, Xingao

231

Density Log | Open Energy Information  

Open Energy Info (EERE)

Density Log Density Log Jump to: navigation, search GEOTHERMAL ENERGYGeothermal Home Exploration Technique: Density Log Details Activities (6) Areas (6) Regions (0) NEPA(0) Exploration Technique Information Exploration Group: Downhole Techniques Exploration Sub Group: Well Log Techniques Parent Exploration Technique: Well Log Techniques Information Provided by Technique Lithology: provides data on the bulk density of the rock surrounding the well Stratigraphic/Structural: Stratigraphic correlation between well bores. Hydrological: Porosity of the formations loggesd can be calculated for the Density log andprovide an indication potential aquifers. Thermal: Cost Information Low-End Estimate (USD): 0.4040 centUSD 4.0e-4 kUSD 4.0e-7 MUSD 4.0e-10 TUSD / foot Median Estimate (USD): 0.6868 centUSD

232

Density and pair-density scaling for deriving the Euler equation in density-functional and pair-density-functional theory  

SciTech Connect

A link between density and pair density functional theories is presented. Density and pair density scaling are used to derive the Euler equation in both theories. Density scaling provides a constructive way of obtaining approximations for the Pauli potential. The Pauli potential (energy) of the density functional theory is expressed as the difference of the scaled and original exchange-correlation potentials (energies).

Nagy, A. [Department of Theoretical Physics, University of Debrecen, H-4010 Debrecen (Hungary)

2011-09-15T23:59:59.000Z

233

Considerations and Recent Advances in Molecular Dynamics Introduction  

E-Print Network (OSTI)

numbers of computers like Folding@Home, or utilizing extremely specialized hardware such as Anton, MD

234

Covariant density functional theory for antimagnetic rotation  

E-Print Network (OSTI)

Following the previous letter on the first microscopic description of the antimagnetic rotation (AMR) in 105Cd, a systematic investigation and detailed analysis for the AMR band in the frame-work of tilted axis cranking (TAC) model based on covariant density functional theory are carried out. After performing the microscopic and self-consistentTAC calculations with an given density functional, the configuration for the observed AMR band in 105Cd is obtained from the single-particle Routhians. With the configuration thus obtained, the tilt angle for a given rotational frequency is determined self-consistently by minimizing the total Routhian with respect to the tilt angle. In such a way, the energy spectrum, total angular momenta, kinetic and dynamic moments of inertia, and the B(E2) values for the AMR band in 105Cd are calculated. Good agreement with the data is found. By investigating microscopically the contributions from neutrons and protons to the total angular momentum, the "two-shears-like" mechanism in the AMR band is clearly illus-trated. Finally, the currents leading to time-odd mean fields in the Dirac equation are presented and discussed in detail. It is found that they are essentially determined by the valence particles and/or holes. Their spatial distribution and size depend onthe specific single-particle orbitals and the rotational frequency.

P. W. Zhao; J. Peng; H. Z. Liang; P. Ring; J. Meng

2012-05-04T23:59:59.000Z

235

Longitudinal density monitor for the LHC  

The longitudinal density monitor (LDM) is primarily intended for the measurement of the particle population in nominally empty rf buckets. These so-called satellite or ghost bunches can cause problems for machine protection as well as influencing the luminosity calibration of the LHC. The high dynamic range of the system allows measurement of ghost bunches with as little as 0.01% of the main bunch population at the same time as characterization of the main bunches. The LDM is a single-photon counting system using visible synchrotron light. The photon detector is a silicon avalanche photodiode operated in Geiger mode, which allows the longitudinal distribution of the LHC beams to be measured with a resolution of 90 ps. Results from the LDM are presented, including a proposed method for constructing a 3-dimensional beam density map by scanning the LDM sensor in the transverse plane. In addition, we present a scheme to improve the sensitivity of the system by using an optical switching technique.

Jeff, A.; Andersen, M.; Boccardi, A.; Bozyigit, S.; Bravin, E.; Lefevre, T.; Rabiller, A.; Roncarolo, F.; Welsch, C. P.; Fisher, A. S.

2012-03-01T23:59:59.000Z

236

Longitudinal density monitor for the LHC  

Science Journals Connector (OSTI)

The longitudinal density monitor (LDM) is primarily intended for the measurement of the particle population in nominally empty rf buckets. These so-called satellite or ghost bunches can cause problems for machine protection as well as influencing the luminosity calibration of the LHC. The high dynamic range of the system allows measurement of ghost bunches with as little as 0.01% of the main bunch population at the same time as characterization of the main bunches. The LDM is a single-photon counting system using visible synchrotron light. The photon detector is a silicon avalanche photodiode operated in Geiger mode, which allows the longitudinal distribution of the LHC beams to be measured with a resolution of 90 ps. Results from the LDM are presented, including a proposed method for constructing a 3-dimensional beam density map by scanning the LDM sensor in the transverse plane. In addition, we present a scheme to improve the sensitivity of the system by using an optical switching technique.

A. Jeff; M. Andersen; A. Boccardi; S. Bozyigit; E. Bravin; T. Lefevre; A. Rabiller; F. Roncarolo; C. P. Welsch; A. S. Fisher

2012-03-23T23:59:59.000Z

237

The ESO Nearby Abell Cluster Survey IX. The morphology-radius and morphology-density relations in rich galaxy clusters  

E-Print Network (OSTI)

We study the morphology-radius (MR-) and morphology-density (MD-) relations for a sample of about 850 galaxies (with M = -22), the S0 galaxies and the early spirals have different Sigma1-distributions. The reason for this is that Sigma1 is much less correlated with R than is Sigma10, and thus has much less cross-talk from the (MR-) relation. On average, the 'normal' ellipticals populate environments with higher projected density than do the S0 galaxies while the early spirals populate even less dense environments. The segregation of the brightest ellipticals and the late spirals is driven mostly by global factors, while the segregation between 'normal' ellipticals, S0 galaxies and early spirals is driven primarily by local factors.

T. Thomas; P. Katgert

2005-10-10T23:59:59.000Z

238

Current density partitioning in time-dependent current density functional theory  

SciTech Connect

We adapt time-dependent current density functional theory to allow for a fragment-based solution of the many-electron problem of molecules in the presence of time-dependent electric and magnetic fields. Regarding a molecule as a set of non-interacting subsystems that individually evolve under the influence of an auxiliary external electromagnetic vector-scalar potential pair, the partition 4-potential, we show that there are one-to-one mappings between this auxiliary potential, a sharply-defined set of fragment current densities, and the total current density of the system. The partition electromagnetic (EM) 4-potential is expressed in terms of the real EM 4-potential of the system and a gluing EM 4-potential that accounts for exchange-correlation effects and mutual interaction forces between fragments that are required to yield the correct electron dynamics. We prove the zero-force theorem for the fragmented system, establish a variational formulation in terms of action functionals, and provide a simple illustration for a charged particle in a ring.

Mosquera, Martín A. [Department of Chemistry, Purdue University, West Lafayette, Indiana 47907 (United States)] [Department of Chemistry, Purdue University, West Lafayette, Indiana 47907 (United States); Wasserman, Adam, E-mail: awasser@purdue.edu [Department of Chemistry, Purdue University, West Lafayette, Indiana 47907 (United States) [Department of Chemistry, Purdue University, West Lafayette, Indiana 47907 (United States); Department of Physics, Purdue University, West Lafayette, Indiana 47907 (United States)

2014-05-14T23:59:59.000Z

239

Frontiers for Discovery in High Energy Density Physics  

SciTech Connect

The report is intended to identify the compelling research opportunities of high intellectual value in high energy density physics. The opportunities for discovery include the broad scope of this highly interdisciplinary field that spans a wide range of physics areas including plasma physics, laser and particle beam physics, nuclear physics, astrophysics, atomic and molecular physics, materials science and condensed matter physics, intense radiation-matter interaction physics, fluid dynamics, and magnetohydrodynamics

Davidson, R. C.; Katsouleas, T.; Arons, J.; Baring, M.; Deeney, C.; Di Mauro, L.; Ditmire, T.; Falcone, R.; Hammer, D.; Hill, W.; Jacak, B.; Joshi, C.; Lamb, F.; Lee, R.; Logan, B. G.; Melissinos, A.; Meyerhofer, D.; Mori, W.; Murnane, M.; Remington, B.; Rosner, R.; Schneider, D.; Silvera, I.; Stone, J.; Wilde, B.; Zajc. W.

2004-07-20T23:59:59.000Z

240

Probability Density Function Method for Langevin Equations with Colored Noise  

SciTech Connect

We present a novel method to derive closed-form, computable PDF equations for Langevin systems with colored noise. The derived equations govern the dynamics of joint or marginal probability density functions (PDFs) of state variables, and rely on a so-called Large-Eddy-Diffusivity (LED) closure. We demonstrate the accuracy of the proposed PDF method for linear and nonlinear Langevin equations, describing the classical Brownian displacement and dispersion in porous media.

Wang, Peng; Tartakovsky, Alexandre M.; Tartakovsky, Daniel M.

2013-04-05T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


241

EPR measurement and the origin of cosmic density fluctuations  

E-Print Network (OSTI)

We explore consistent application of quantum mechanics to the objects in the Universe and in laboratories. The measurement dynamics in quantum mechanics is modeled as a physical process of spontaneous symmetry breaking (SSB) which is described by the generalized effective action method. A violation of the Bell inequality is observed in this model and the generation of the density fluctuations in the early Universe is described as the SSB process of the spatially translational symmetry.

Masahiro Morikawa

2012-11-08T23:59:59.000Z

242

EPR measurement and the origin of cosmic density fluctuations  

E-Print Network (OSTI)

We explore consistent application of quantum mechanics to the objects in the Universe and in laboratories. The measurement dynamics in quantum mechanics is modeled as a physical process of spontaneous symmetry breaking (SSB) which is described by the generalized effective action method. A violation of the Bell inequality is observed in this model and the generation of the density fluctuations in the early Universe is described as the SSB process of the spatially translational symmetry.

Morikawa, Masahiro

2012-01-01T23:59:59.000Z

243

Transverse charge and magnetization densities in the nucleon's chiral periphery  

SciTech Connect

In the light-front description of nucleon structure the electromagnetic form factors are expressed in terms of frame-independent transverse densities of charge and magnetization. Recent work has studied the transverse densities at peripheral distances b = O(M{pi}{sup -1}), where they are governed by universal chiral dynamics and can be computed in a model-independent manner. Of particular interest is the comparison of the peripheral charge and magnetization densities. We summarize (a) their interpretation as spin-independent and -dependent current matrix elements; (b) the leading-order chiral effective field theory results; (c) their mechanical interpretation in the light-front formulation; (d) the large-N_c limit of QCD and the role of {Delta} intermediate states; (e) the connection with generalized parton distributions and peripheral high-energy scattering processes.

Granados, Carlos G. [JLAB Newport News, VA (United States); Weiss, Christian [JLAB Newport News, VA (United States)

2014-01-01T23:59:59.000Z

244

A molecular dynamics investigation of the unusual concentration dependencies of Fick diffusivities in silica mesopores  

SciTech Connect

Molecular Dynamics (MD) simulations were carried out to determine the self-diffusivitiy, D{sub i,self}, the Maxwell–Stefan diffusivity, Ð{sub i}, and the Fick diffusivity, D{sub i}, for methane (C1), ethane (C2), propane (C3), n-butane (nC4), n-pentane (nC5), n-hexane (nC6), n-heptane (nC7), and cyclohexane (cC6) in cylindrical silica mesopores for a range of pore concentrations. The MD simulations show that zero-loading diffusivity Ð{sub i}(0) is consistently lower, by up to a factor of 20, than the values anticipated by the classical Knudsen formula. The concentration dependence of the Fick diffusivity, D{sub i} is found to be unusually complex, and displays a strong minimum in some cases; this characteristic can be traced to molecular clustering.

Krishna, Rajamani; van Baten, Jasper M

2011-01-01T23:59:59.000Z

245

Temperature-dependent mechanical properties of single-layer molybdenum disulphide: Molecular dynamics nanoindentation simulations  

SciTech Connect

The temperature-dependent mechanical properties of single-layer molybdenum disulphide (MoS{sub 2}) are obtained using molecular dynamics (MD) nanoindentation simulations. The Young's moduli, maximum load stress, and maximum loading strain decrease with increasing temperature from 4.2?K to 500?K. The obtained Young's moduli are in good agreement with those using our MD uniaxial tension simulations and the available experimental results. The tendency of maximum loading strain with different temperature is opposite with that of metal materials due to the short range Stillinger-Weber potentials in MoS{sub 2}. Furthermore, the indenter tip radius and fitting strain effect on the mechanical properties are also discussed.

Zhao, Junhua, E-mail: junhua.zhao@uni-weimar.de [Jiangsu Province Key Laboratory of Advanced Manufacturing Equipment and Technology of Food, Jiangnan University, 214122 Wuxi (China) [Jiangsu Province Key Laboratory of Advanced Manufacturing Equipment and Technology of Food, Jiangnan University, 214122 Wuxi (China); Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar (Germany); Jiang, Jin-Wu, E-mail: jwjiang5918@hotmail.com [Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar (Germany)] [Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar (Germany); Rabczuk, Timon, E-mail: timon.rabczuk@uni-weimar.de [Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar (Germany) [Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar (Germany); School of Civil, Environmental and Architectural Engineering, Korea University, 136-701 Seoul (Korea, Republic of)

2013-12-02T23:59:59.000Z

246

Rock Density | Open Energy Information  

Open Energy Info (EERE)

form form View source History View New Pages Recent Changes All Special Pages Semantic Search/Querying Get Involved Help Apps Datasets Community Login | Sign Up Search Page Edit with form History Facebook icon Twitter icon » Rock Density Jump to: navigation, search GEOTHERMAL ENERGYGeothermal Home Exploration Technique: Rock Density Details Activities (2) Areas (2) Regions (0) NEPA(0) Exploration Technique Information Exploration Group: Lab Analysis Techniques Exploration Sub Group: Rock Lab Analysis Parent Exploration Technique: Rock Lab Analysis Information Provided by Technique Lithology: Density of different lithologic units. Stratigraphic/Structural: Hydrological: Thermal: Cost Information Low-End Estimate (USD): 10.001,000 centUSD 0.01 kUSD 1.0e-5 MUSD 1.0e-8 TUSD / sample

247

Training Session: Frederick, MD  

Energy.gov (U.S. Department of Energy (DOE))

This 3.5-hour training provides builders with a comprehensive review of zero net-energy-ready home construction including the business case, detailed specifications, and opportunities to be...

248

Data Security ROCKVILLE, MD  

E-Print Network (OSTI)

by respondent identification. Thus, data security plans must be tailored to the unique needs and concerns of each data set: a "one-security-plan-fits-all" approach is neither feasible nor desirable. Nevertheless

Rau, Don C.

249

citation: Natio Hyattsville, MD  

E-Print Network (OSTI)

Reform 75 Monitoring Health Care Reform: SelfReports of Health Insurance Premium Assistance & Program SESSION 1 SUMMARY 71 KAREN CYBULSKI, ANNE CIEMNECKI, AND KAREN BOGEN SESSION 2: Monitoring Health Care Survey 101 MARC W. ZODET, STEVEN C. HILL, AND SAMUEL H. ZUVEKAS The RWJF Health Care Public

Illinois at Chicago, University of

250

DENSITY LIMITS IN TOROIDAL PLASMAS MARTIN GREENWALD  

E-Print Network (OSTI)

(RFP) ---- Spheromaks and FRCs · Physics basis for density limit ---- Neutrals ---- Radiation models as fast terminations · Spheromak and FRC don't have density limit data operation at "optimized" density

Greenwald, Martin

251

Biosystem Dynamics & Design | EMSL  

NLE Websites -- All DOE Office Websites (Extended Search)

Biosystem Dynamics & Design Overview Atmospheric Aerosol Systems Biosystem Dynamics & Design Energy Materials & Processes Terrestrial & Subsurface Ecosystems Biosystem Dynamics &...

252

Open problems in nuclear density functional theory  

E-Print Network (OSTI)

This note describes five subjects of some interest for the density functional theory in nuclear physics. These are, respectively, i) the need for concave functionals, ii) the nature of the Kohn-Sham potential for the radial density theory, iii) a proper implementation of a density functional for an "intrinsic" rotational density, iv) the possible existence of a potential driving the square root of the density, and v) the existence of many models where a density functional can be explicitly constructed.

B. G. Giraud

2009-11-30T23:59:59.000Z

253

Nuclear energy density optimization: Shell structure  

Science Journals Connector (OSTI)

Background: Nuclear density functional theory is the only microscopical theory that can be applied throughout the entire nuclear landscape. Its key ingredient is the energy density functional.

M. Kortelainen; J. McDonnell; W. Nazarewicz; E. Olsen; P.-G. Reinhard; J. Sarich; N. Schunck; S. M. Wild; D. Davesne; J. Erler; A. Pastore

2014-05-15T23:59:59.000Z

254

Transformations for densities Linear transformations  

E-Print Network (OSTI)

' & $ % Lecture 28 Transformations for densities Linear transformations 1-1 differentiable functions General transformations Expectation of a function 1 #12;' & $ % Transformations for discrete transformation of a U[0, 1] · Take X U[0, 1], so that fX(x) = 1 0 0 and set Y

Adler, Robert J.

255

Dynamical decoupling induced renormalization of the non-Markovian dynamics  

E-Print Network (OSTI)

In this work we develop a numerical framework to investigate the renormalization of the non-Markovian dynamics of an open quantum system to which dynamical decoupling is applied. We utilize a non-Markovian master equation which is derived from the non-Markovian quantum trajectories formalism. It contains incoherent Markovian dynamics and coherent Schr\\"odinger dynamics as its limiting cases and is capable of capture the transition between them. We have performed comprehensive simulations for the cases in which the system is either driven by the Ornstein-Uhlenbeck noise or or is described by the spin-boson model. The renormalized dynamics under bang-bang control and continuous dynamical decoupling are simulated. Our results indicate that the renormalization of the non-Markovian dynamics depends crucially on the spectral density of the environment and the envelop of the decoupling pulses. The framework developed in this work hence provides an unified approach to investigate the efficiency of realistic decoupling pulses. This work also opens a way to further optimize the decoupling via pulse shaping.

Pochung Chen

2006-09-28T23:59:59.000Z

256

Definition: Density Log | Open Energy Information  

Open Energy Info (EERE)

Density Log Density Log Jump to: navigation, search Dictionary.png Density Log Density logging is a well logging tool that can provide a continuous record of a formation's bulk density along the length of a borehole. In geology, bulk density is a function of the density of the minerals forming a rock (i.e. matrix) and the fluid enclosed in the pore spaces.[1] View on Wikipedia Wikipedia Definition Density logging is a well logging tool that can provide a continuous record of a formation's bulk density along the length of a borehole. In geology, bulk density is a function of the density of the minerals forming a rock and the fluid enclosed in the pore spaces. This is one of three well logging tools that are commonly used to calculate porosity, the other two being sonic logging and neutron porosity logging

257

Relativistic Nuclear Energy Density Functionals: adjusting parameters to binding energies  

E-Print Network (OSTI)

We study a particular class of relativistic nuclear energy density functionals in which only nucleon degrees of freedom are explicitly used in the construction of effective interaction terms. Short-distance (high-momentum) correlations, as well as intermediate and long-range dynamics, are encoded in the medium (nucleon density) dependence of the strength functionals of an effective interaction Lagrangian. Guided by the density dependence of microscopic nucleon self-energies in nuclear matter, a phenomenological ansatz for the density-dependent coupling functionals is accurately determined in self-consistent mean-field calculations of binding energies of a large set of axially deformed nuclei. The relationship between the nuclear matter volume, surface and symmetry energies, and the corresponding predictions for nuclear masses is analyzed in detail. The resulting best-fit parametrization of the nuclear energy density functional is further tested in calculations of properties of spherical and deformed medium-heavy and heavy nuclei, including binding energies, charge radii, deformation parameters, neutron skin thickness, and excitation energies of giant multipole resonances.

T. Niksic; D. Vretenar; P. Ring

2008-09-08T23:59:59.000Z

258

Energy density of variational states  

Science Journals Connector (OSTI)

We show, in several important and general cases, that a low variational energy density of a trial state is possible even when the trial state represents a different phase from the ground state. Specifically, we ask whether the ground-state energy density of a Hamiltonian whose ground state is in phase A can be approximated to arbitrary accuracy by a wave function, which represents a different phase B. We show this is indeed the case when A has discrete symmetry breaking order in one dimension or topological order in two dimensions, while B is disordered. We argue that, if reasonable conditions of physicality are imposed upon the trial wave function, then this is not possible when A has discrete symmetry breaking in dimensions greater than one and B is symmetric. Some other situations are also discussed.

Leon Balents

2014-12-08T23:59:59.000Z

259

Jacek Dobaczewski Density functional theory and energy  

E-Print Network (OSTI)

Jacek Dobaczewski Density functional theory and energy density functionals in nuclear physics Jacek Functional #12;Jacek Dobaczewski Mean-Field Theory Density Functional Theory · mean-field one? Density Functional Theory: A variational method that uses observables as variational parameters. #12;Jacek

Dobaczewski, Jacek

260

Parton Densities at the LHC  

E-Print Network (OSTI)

This contribution to the Italian "Workshop sui Monte Carlo, la Fisica e le Simulazioni a LHC", held at LNF, Frascati, in February, May and October 2006, summarises the status of parton density functions (PDF's) and the impact of their uncertainties on the LHC physics. Emphasis is given to methods of contraining PDF's using LHC data. Moreover, the advantages of the so-called PDF reweighting technique, which enables to quickly estimate PDF uncertainties with Monte Carlo events, are also presented.

A. Tricoli; for the ATLAS Collaboration

2008-08-19T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


261

Large Scale Computing Requirements for Basic Energy Sciences (An BES / ASCR / NERSC Workshop) Hilton Washington DC/Rockville Meeting Center, Rockville MD 3D Geophysical Imaging  

NLE Websites -- All DOE Office Websites (Extended Search)

Requirements Requirements for Basic Energy Sciences (An BES / ASCR / NERSC Workshop) Hilton Washington DC/Rockville Meeting Center, Rockville MD 3D Geophysical Modeling and Imaging G. A. Newman Lawrence Berkeley National Laboratory February 9 - 10 , 2010 Talk Outline * SEAM Geophysical Modeling Project - Its Really Big! * Geophysical Imaging (Seismic & EM) - Its 10 to 100x Bigger! - Reverse Time Migration - Full Waveform Inversion - 3D Imaging & Large Scale Considerations - Offshore Brazil Imaging Example (EM Data Set) * Computational Bottlenecks * Computing Alternatives - GPU's & FPGA's - Issues Why ? So that the resource industry can tackle grand geophysical challenges (Subsalt imaging, land acquisition, 4-D, CO2, carbonates ......) SEAM Mission Advance the science and technology of applied

262

Unbiased Reduced Density Matrices and Electronic Properties from Full Configuration Interaction Quantum Monte Carlo  

E-Print Network (OSTI)

Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties of electronic systems. Here, we investigate an approach for the sampling of unbiased reduced density matrices within the Full Configuration Interaction Quantum Monte Carlo dynamic, which requires only small computational overheads. This is achieved via an independent replica population of walkers in the dynamic, sampled alongside the original population. The resulting reduced density matrices are free from systematic error (beyond those present via constraints on the dynamic itself), and can be used to compute a variety of expectation values and properties, with rapid convergence to an exact limit. A quasi-variational energy estimate derived from these density matrices is proposed as an accurate alternative to the projected estimator for multiconfigurational wavefunctions, ...

Overy, Catherine; Blunt, N S; Shepherd, James; Cleland, Deidre; Alavi, Ali

2014-01-01T23:59:59.000Z

263

Introduction Basic dynamics  

E-Print Network (OSTI)

Introduction Basic dynamics The Gulf Stream The thermohaline circulation Ocean currents: some Ocean currents: some misconceptions and some dynamics #12;Introduction Basic dynamics The Gulf Stream. Geosciences Ocean currents: some misconceptions and some dynamics #12;Introduction Basic dynamics The Gulf

LaCasce, Joseph H.

264

Protein synthesis driven by dynamical stochastic transcription  

E-Print Network (OSTI)

In this letter we propose a mathematical framework to couple transcription and translation in which mRNA production is described by a set of master equations while the dynamics of protein density is governed by a random differential equation. The coupling between the two processes is given by a stochastic perturbation whose statistics satisfies the master equations. In this approach, from the knowledge of the analytical time dependent distribution of mRNA number, we are able to calculate the dynamics of the probability density of the protein population.

Guilherme C. P. Innocentini; Michael Forger; Fernando Antoneli

2014-06-12T23:59:59.000Z

265

Changes in compression dynamics for seeded plasma focus pinches  

Science Journals Connector (OSTI)

The effects of radiation emission on the dynamic development of a neon seeded dense plasma focus are observed. The radiative cooling of the discharge is found to be responsible for the >10 times the increase in density of the pinch.

F. Venneri; K. Boulais; G. Gerdin

1990-01-01T23:59:59.000Z

266

Spinodal phase decomposition with dissipative fluid dynamics  

SciTech Connect

The spinodal amplification of density fluctuations is treated perturbatively within dissipative fluid dynamics including not only shear and bulk viscosity but also heat conduction, as well as a gradient term in the local pressure. The degree of spinodal amplification is calculated along specific dynamical phase trajectories and the results suggest that the effect can be greatly enhanced by tuning the collision energy so that maximum compression occurs inside the region of spinodal instability.

Randrup, J., E-mail: JRandrup@LBL.gov [Lawrence Berkeley Laboratory, Nuclear Science Division (United States)

2012-06-15T23:59:59.000Z

267

"Dark energy" as conformal dynamics of space  

E-Print Network (OSTI)

The exact solution for dynamic of conform-flat space homogeneous since dynamic equation is given. Conform mode of space metric changing in Global time theory has negative energy density. Swap of energy to this mode from another ones lead to increasing of Universe homogeneity although probability of this swap from local objects is negligibly small. Conform mode is corresponding to "dark energy" in observation astronomy.

D. Burlankov

2006-10-23T23:59:59.000Z

268

Definition: Power density | Open Energy Information  

Open Energy Info (EERE)

density density Jump to: navigation, search Dictionary.png Power density The rate of energy flow (power) per unit volume, area or mass. Common metrics include: horsepower per cubic inch, watts per square meter and watts per kilogram.[1][2] View on Wikipedia Wikipedia Definition Power density (or volume power density or volume specific power) is the amount of power (time rate of energy transfer) per unit volume. In energy transformers like batteries, fuel cells, motors, etc. but also power supply units or similar, power density refers to a volume. It is then also called volume power density which is expressed as W/m. Volume power density is sometimes an important consideration where space is constrained. In reciprocated internal combustion engines, power density- power per swept

269

Density functional theory of electrowetting  

E-Print Network (OSTI)

The phenomenon of electrowetting, i.e., the dependence of the macroscopic contact angle of a fluid on the electrostatic potential of the substrate, is analyzed in terms of the density functional theory of wetting. It is shown that electrowetting is not an electrocapillarity effect, i.e., it cannot be consistently understood in terms of the variation of the substrate-fluid interfacial tension with the electrostatic substrate potential, but it is related to the depth of the effective interface potential. The key feature, which has been overlooked so far and which occurs naturally in the density functional approach is the structural change of a fluid if it is brought into contact with another fluid. These structural changes occur in the present context as the formation of finite films of one fluid phase in between the substrate and the bulk of the other fluid phase. The non-vanishing Donnan potentials (Galvani potential differences) across such film-bulk fluid interfaces, which generically occur due to an unequal partitioning of ions as a result of differences of solubility contrasts, lead to correction terms in the electrowetting equation, which become relevant for sufficiently small substrate potentials. Whereas the present density functional approach confirms the commonly used electrocapillarity-based electrowetting equation as a good approximation for the cases of metallic electrodes or electrodes coated with a hydrophobic dielectric in contact with an electrolyte solution and an ion-free oil, a significantly reduced tendency for electrowetting is predicted for electrodes coated with a dielectric which is hydrophilic or which is in contact with two immiscible electrolyte solutions.

Markus Bier; Ingrid Ibagon

2014-02-10T23:59:59.000Z

270

Estimation of Density of Biodiesel  

Science Journals Connector (OSTI)

In addition, the numeric value for coefficient e is very small (?0.00001) and the nd(ave) of most biodiesels are not greater than 2. Therefore, the product of e × nd(ave) can be neglected without affecting the accuracy of the calculation and eq 30 is good for estimation of density of biodiesel. ... Interestingly, the %AAD for mixed biodiesel (0.38) is lower than those of pure (0.41%) and total biodiesels. ... (21) The model cannot differentiate a mixed biodiesel from pure biodiesels. ...

Suriya Phankosol; Kaokanya Sudaprasert; Supathra Lilitchan; Kornkanok Aryusuk; Kanit Krisnangkura

2014-06-16T23:59:59.000Z

271

Nonstatistical dynamics on the caldera  

E-Print Network (OSTI)

We explore both classical and quantum dynamics of a model potential exhibiting a caldera: that is, a shallow potential well with two pairs of symmetry related index one saddles associated with entrance/exit channels. Classical trajectory simulations at several different energies confirm the existence of the `dynamical matching' phenomenon originally proposed by Carpenter, where the momentum direction associated with an incoming trajectory initiated at a high energy saddle point determines to a considerable extent the outcome of the reaction (passage through the diametrically opposing exit channel). By studying a `stretched' version of the caldera model, we have uncovered a generalized dynamical matching: bundles of trajectories can reflect off a hard potential wall so as to end up exiting predominantly through the transition state opposite the reflection point. We also investigate the effects of dissipation on the classical dynamics. In addition to classical trajectory studies, we examine the dynamics of quantum wave packets on the caldera potential (stretched and unstretched). These computations reveal a quantum mechanical analogue of the `dynamical matching' phenomenon, where the initial expectation value of the momentum direction for the wave packet determines the exit channel through which most of the probability density passes to product.

Peter Collins; Zeb C. Kramer; Barry K. Carpenter; Gregory S. Ezra; Stephen Wiggins

2014-05-09T23:59:59.000Z

272

Combining Density Functional Theory and Density Matrix Functional Theory Daniel R. Rohr1  

E-Print Network (OSTI)

Combining Density Functional Theory and Density Matrix Functional Theory Daniel R. Rohr1 , Julien and CNRS, 4 place Jussieu, 75252 Paris, France We combine density-functional theory with density cleavage is an ubiquitous process for chemistry. Density-matrix functional theory (DMFT) (see, e.g., Refs

Paris-Sud XI, Université de

273

Subsystem real-time Time Dependent Density Functional Theory  

E-Print Network (OSTI)

We present the extension of Frozen Density Embedding (FDE) theory to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE a is DFT-in-DFT embedding method that allows to partition a larger Kohn-Sham system into a set of smaller, coupled Kohn-Sham systems. Additional to the computational advantage, FDE provides physical insight into the properties of embedded systems and the coupling interactions between them. The extension to rt-TDDFT is done straightforwardly by evolving the Kohn-Sham subsystems in time simultaneously, while updating the embedding potential between the systems at every time step. Two main applications are presented: the explicit excitation energy transfer in real time between subsystems is demonstrated for the case of the Na$_4$ cluster and the effect of the embedding on optical spectra of coupled chromophores. In particular, the importance of including the full dynamic response in the embedding potential is demonstrated.

Krishtal, Alisa; Pavanello, Michele

2015-01-01T23:59:59.000Z

274

Molecular dynamics simulation: a tool for exploration and discovery using simple models  

E-Print Network (OSTI)

Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome is not always a foregone conclusion. The present survey focuses on several simple model systems that exhibit surprisingly rich emergent behavior, all studied by MD simulation. The examples are taken from the disparate fields of fluid dynamics, granular matter and supramolecular self-assembly. In studies of fluids modeled at the detailed microscopic level using discrete particles, the simulations demonstrate that complex hydrodynamic phenomena in rotating and convecting fluids, the Taylor-Couette and Rayleigh-B\\'enard instabilities, can not only be observed within the limited length and time scales accessible to MD, but even quantitative agreement can be achieved. Simulation of highly counterintuitive segregation phenomena in granular mixtures, again using MD methods, but now augmented by forces producing damping and friction, leads to results that resemble experimentally observed axial and radial segregation in the case of a rotating cylinder, and to a novel form of horizontal segregation in a vertically vibrated layer. Finally, when modeling self-assembly processes analogous to the formation of the polyhedral shells that package spherical viruses, simulation of suitably shaped particles reveals the ability to produce complete, error-free assembly, and leads to the important general observation that reversible growth steps contribute to the high yield. While there are limitations to the MD approach, both computational and conceptual, the results offer a tantalizing hint of the kinds of phenomena that can be explored, and what might be discovered when sufficient resources are brought to bear on a problem.

D. C. Rapaport

2014-11-13T23:59:59.000Z

275

Jump conditions and dynamic surface tension at permeable interfaces such as the inner core boundary  

E-Print Network (OSTI)

Jump conditions and dynamic surface tension at permeable interfaces such as the inner core boundary as the density and viscosity changes. Independently of any intrinsic surface tension, a dynamic surface tension, a possibly anisotropic surface tension and terms including an interface mass density. In pratice

276

Scalar Nature of the Nuclear Density Functional  

E-Print Network (OSTI)

Because of the rotational invariance of the nuclear Hamiltonian, there exists a density functional for nuclei that depends only on two scalar densities. Practical calculations boil down to radial, one-dimensional ones.

B. G. Giraud

2008-01-22T23:59:59.000Z

277

Risk Bounds for Mixture Density Estimation  

E-Print Network (OSTI)

In this paper we focus on the problem of estimating a bounded density using a finite combination of densities from a given class. We consider the Maximum Likelihood Procedure (MLE) and the greedy procedure described by ...

Rakhlin, Alexander

2004-01-27T23:59:59.000Z

278

Biodiesel Density: Experimental Measurements and Prediction Models  

Science Journals Connector (OSTI)

Density is an important biodiesel parameter, with impact on fuel quality. Predicting density is of high relevance for a correct formulation of an adequate blend of raw materials that optimize the cost of biodiesel fuel production while allowing the ...

Maria Jorge Pratas; Samuel V. D. Freitas; Mariana B. Oliveira; Sílvia C. Monteiro; Álvaro S. Lima; João A. P. Coutinho

2011-04-19T23:59:59.000Z

279

Metascalable quantum molecular dynamics simulations of hydrogen-on-demand  

Science Journals Connector (OSTI)

We enabled an unprecedented scale of quantum molecular dynamics simulations through algorithmic innovations. A new lean divide-and-conquer density functional theory algorithm significantly reduces the prefactor of the O(N) computational ... Keywords: density functional theory, divide-and-conquer, on-demand hydrogen production

Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Kohei Shimamura, Fuyuki Shimojo, Manaschai Kunaseth, Paul C. Messina, Nichols A. Romero

2014-11-01T23:59:59.000Z

280

Symbolic dynamics  

E-Print Network (OSTI)

This chapter presents some of the links between automata theory and symbolic dynamics. The emphasis is on two particular points. The first one is the interplay between some particular classes of automata, such as local automata and results on embeddings of shifts of finite type. The second one is the connection between syntactic semigroups and the classification of sofic shifts up to conjugacy.

Béal, M -P; Eilers, S; Perrin, D

2010-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


281

Quantum critical benchmark for density functional theory  

E-Print Network (OSTI)

Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value. Highly accurate energy components and potentials of Kohn-Sham density functional theory are given, as well as a useful parametrization of the critical density. The challenges for density functional approximations and the strength of correlation are also discussed.

Paul E. Grabowski; Kieron Burke

2014-08-09T23:59:59.000Z

282

Atmospheric Dynamics of Exoplanets  

E-Print Network (OSTI)

The characterization of exoplanetary atmospheres has come of age in the last decade, as astronomical techniques now allow for albedos, chemical abundances, temperature profiles and maps, rotation periods and even wind speeds to be measured. Atmospheric dynamics sets the background state of density, temperature and velocity that determines or influences the spectral and temporal appearance of an exoplanetary atmosphere. Hot exoplanets are most amenable to these characterization techniques; in the present review, we focus on highly-irradiated, large exoplanets (the "hot Jupiters"), as astronomical data begin to confront theoretical questions. We summarize the basic atmospheric quantities inferred from the astronomical observations. We review the state of the art by addressing a series of current questions and look towards the future by considering a separate set of exploratory questions. Attaining the next level of understanding will require a concerted effort of constructing multi-faceted, multi-wavelength dat...

Heng, Kevin

2014-01-01T23:59:59.000Z

283

The Critical Density and the Effective Excitation Density of Commonly Observed Molecular Dense Gas Tracers  

E-Print Network (OSTI)

The optically thin critical densities and the effective excitation densities to produce a 1 K km/s (or 0.818 Jy km/s $(\\frac{\

Shirley, Yancy L

2015-01-01T23:59:59.000Z

284

Time Dependent Density Functional Theory An introduction  

E-Print Network (OSTI)

Time Dependent Density Functional Theory An introduction Francesco Sottile LSI, Ecole Polytechnique) Time Dependent Density Functional Theory Palaiseau, 26 May 2014 1 / 62 #12;Outline 1 Introduction: why and Resources Francesco Sottile (ETSF) Time Dependent Density Functional Theory Palaiseau, 26 May 2014 2 / 62

Botti, Silvana

285

DENSITY FUNCTIONAL THEORY OF FIELD THEORETICAL SYSTEMS  

E-Print Network (OSTI)

DENSITY FUNCTIONAL THEORY OF FIELD THEORETICAL SYSTEMS E. Engel Inst. fur Theor. Physik background of relativistic density functional theory is emphasized and its consequences for relativistic Kohn-Sham equations are shown. The local density approximation for the exchange energy functional is reviewed

Engel, Eberhard

286

Density functional theory George F. Bertsch  

E-Print Network (OSTI)

Density functional theory George F. Bertsch #3; Institute for Nuclear Theory and Department of Physics University of Tsukuba Tsukuba 305-8577 Japan Abstract Density functional theory is a remarkably Time-dependent density functional theory: the equations 34 A Optical properties

Bertsch George F.

287

DENSITY FUNCTIONAL THEORY, THE MODERN TREATMENT OF  

E-Print Network (OSTI)

DENSITY FUNCTIONAL THEORY, THE MODERN TREATMENT OF ELECTRON CORRELATIONS E.K.U. Gross and Stefan The basic idea of density functional theory is to describe a many-electron system exclusively and completely-consistent scheme, known as the Kohn-Sham scheme [2], is the heart of modern density functional theory

Gross, E.K.U.

288

Asymmetric exclusion processes with constrained dynamics  

E-Print Network (OSTI)

Asymmetric exclusion processes with locally reversible kinetic constraints are introduced to investigate the effect of non-conservative driving forces in athermal systems. At high density they generally exhibit rheological-like behavior, negative differential resistance, two-step structural relaxation, dynamical heterogeneity and, possibly, a jamming transition driven by the external field.

Mauro Sellitto

2008-03-16T23:59:59.000Z

289

Aerodynamic Focusing Of High-Density Aerosols  

SciTech Connect

High-density micron-sized particle aerosols might form the basis for a number of applications in which a material target with a particular shape might be quickly ionized to form a cylindrical or sheet shaped plasma. A simple experimental device was built in order to study the properties of high-density aerosol focusing for 1#22; m silica spheres. Preliminary results recover previous findings on aerodynamic focusing at low densities. At higher densities, it is demonstrated that the focusing properties change in a way which is consistent with a density dependent Stokes number.

Ruiz, D. E.; Fisch, Nathaniel

2014-02-24T23:59:59.000Z

290

Transport Energy Use and Population Density  

NLE Websites -- All DOE Office Websites (Extended Search)

Transport Energy Use and Population Density Transport Energy Use and Population Density Speaker(s): Masayoshi Tanishita Date: July 1, 2004 - 10:00pm Location: Bldg. 90 Seminar Host/Point of Contact: Jonathan Sinton After Peter Newman and Jeffrey Kenworthy published "Cities and Automobile Dependence" in 1989, population density was brought to public attention as an important factor to explain transport mobility and energy use. However, several related issues still remain open: Is an increase in population density more effective than rising gas prices in reducing transport energy use? How much does per capita transport energy use change as population density in cities changes? And what kind of factors influence changes in population density? In this presentation, using city-level data in the US, Japan and other countries, the population-density elasticity of

291

Dot Density Maps Dot density maps, or dot maps, portray the geographic distribution of discrete phenomena  

E-Print Network (OSTI)

Dot Density Maps Dot density maps, or dot maps, portray the geographic distribution of discrete for representing geographic patterns. Dot density maps are particularly useful for understanding global distribution of the mapped phenomenon and comparing relative densities of different regions on the map. Dot

Klippel, Alexander

292

KH Computational Physics-2009 Density Functional Theory (DFT) Density Functional Theory  

E-Print Network (OSTI)

KH Computational Physics- 2009 Density Functional Theory (DFT) Density Functional Theory of interacting particles. Kristjan Haule, 2009 ­2­ #12;KH Computational Physics- 2009 Density Functional Theory functional of n. Kristjan Haule, 2009 ­3­ #12;KH Computational Physics- 2009 Density Functional Theory (DFT

Haule, Kristjan

293

Density-functional theory of nonuniform classical liquids: An extended modified weighted-density approximation  

E-Print Network (OSTI)

Density-functional theory of nonuniform classical liquids: An extended modified weighted-density the approximationstreat long-rangeand short-rangepotentials. I. INTRODUCTION The density-functional theory of nonuniform of density- functional theory to the problem of freezing of classical liquids,4 and in particular

Likos, Christos N.

294

Population Density Population density (persons per square kilometer) layers, for 1990  

E-Print Network (OSTI)

Population Density Africa Population density (persons per square kilometer) layers, for 1990 the 12 population density classes. Source information: http://sedac.ciesin.columbia.edu/gpw/. ´ Robinson://sedac.ciesin.columbia.edu/place/ Publish Date: 03/13/07 0 1,000 km Population Density 2000 0 Persons \\ Sq.Km 0-2 Persons \\ Sq.Km 2

Columbia University

295

Introduction Dynamic Risk Measures  

E-Print Network (OSTI)

Introduction Dynamic Risk Measures Dynamic Risk Measures from BMO martingales Bid-Ask Dynamic Pricing Procedure Conclusion MESURES DE RISQUE DYNAMIQUES DYNAMIC RISK MEASURES Jocelyne Bion-Nadal CNRS Risk Measures Dynamic Risk Measures from BMO martingales Bid-Ask Dynamic Pricing Procedure Conclusion

Bion-Nadal, Jocelyne

296

Dynamic Positioning Simulator Dynamic Positioning Simulator  

E-Print Network (OSTI)

Simulator 5 / 24 #12;Dynamic Positioning Simulator Dynamic Positioning Why Dynamic Positioning? Advantages Dynamic Positioning: No tugboats needed; Offshore set-up is quick; Power saving; Precision situations more on Ship: Wind Force Fw = 1 2 air V 2 rw CXw (rw )AT 1 2 air V 2 rw CYw (rw )AL Mw = 1 2 air V 2 rw CMw (rw

Vuik, Kees

297

Born?Oppenheimer Molecular Dynamics of the Hydration of Na+ in a Water Cluster  

Science Journals Connector (OSTI)

Born?Oppenheimer Molecular Dynamics of the Hydration of Na+ in a Water Cluster ... The hydration of Na+ in a water cluster is studied through all-electron Born?Oppenheimer molecular dynamics. ... The method chosen in the present study was all-electron, density functional theory based, Born?Oppenheimer molecular dynamics (BOMD). ...

N. Galamba; B. J. Costa Cabral

2009-11-23T23:59:59.000Z

298

Molecular Dynamics - Solvated Interaction Energy Studies of Protein-Protein Interactions; The MP1-p14 Scaffolding Complex  

SciTech Connect

Using the MP1-p14 scaffolding complex from the mitogen-activated protein kinase signaling pathway as model system, we explored a structure-based computational protocol to probe and characterize binding affinity hot spots at protein-protein interfaces. Hot spots are located by virtual alanine-scanning consensus predictions over three different energy functions and two different single-structure representations of the complex. Refined binding affinity predictions for select hot-spot mutations are carried out by applying first-principle methods such as the molecular mechanics generalized Born surface area (MM-GBSA) and solvated interaction energy (SIE) to the molecular dynamics (MD) trajectories for mutated and wild-type complexes. Here, predicted hot-spot residues were actually mutated to alanine, and crystal structures of the mutated complexes were determined. Two mutated MP1-p14 complexes were investigated, the p14(Y56A)-mutated complex and the MP1(L63A, L65A)-mutated complex. Alternative ways to generate MD ensembles for mutant complexes, not relying on crystal structures for mutated complexes, were also investigated. The SIE function, fitted on protein-ligand binding affinities, gave absolute binding affinity predictions in excellent agreement with experiment and outperformed standard MM-GBSA predictions when tested on the MD ensembles of Ras-Raf and Ras-RalGDS protein-protein complexes. For wild-type and mutant MP1-p14 complexes, SIE predictions of relative binding affinities were supported by a yeast two-hybrid assay that provided semiquantitative relative interaction strengths. Results on the MP1-mutated complex suggested that SIE predictions deteriorate if mutant MD ensembles are approximated by just mutating the wild-type MD trajectory. The SIE data on the p14-mutated complex indicated feasibility for generating mutant MD ensembles from mutated wild-type crystal structure, despite local structural differences observed upon mutation. For energetic considerations, this would circumvent costly needs to produce and crystallize mutated complexes. The sensitized protein-protein interface afforded by the p14(Y56A) mutation identified here has practical applications in screening-based discovery of first-generation small-molecule hits for further development into specific modulators of the mitogen-activated protein kinase signaling pathway.

Cui,Q.; Sulea, T.; Schrag, J.; Munger, C.; Hung, M.; Naim, M.; Cygler, M.; Purisima, E.

2008-01-01T23:59:59.000Z

299

Quartz resonator fluid density and viscosity monitor  

DOE Patents (OSTI)

A pair of thickness-shear mode resonators, one smooth and one with a textured surface, allows fluid density and viscosity to be independently resolved. A textured surface, either randomly rough or regularly patterned, leads to trapping of liquid at the device surface. The synchronous motion of this trapped liquid with the oscillating device surface allows the device to weigh the liquid; this leads to an additional response that depends on liquid density. This additional response enables a pair of devices, one smooth and one textured, to independently resolve liquid density and viscosity; the difference in responses determines the density while the smooth device determines the density-viscosity product, and thus, the pair determines both density and viscosity.

Martin, Stephen J. (Albuquerque, NM); Wiczer, James J. (Albuquerque, NM); Cernosek, Richard W. (Albuquerque, NM); Frye, Gregory C. (Cedar Crest, NM); Gebert, Charles T. (Albuquerque, NM); Casaus, Leonard (Bernalillo, NM); Mitchell, Mary A. (Tijeras, NM)

1998-01-01T23:59:59.000Z

300

7/20/10 9:21 PMUMBC's Erickson School teaches students to look at aging in new way -baltimoresun.com Page 1 of 4http://www.baltimoresun.com/health/bs-md-umbc-aging-20100719,0,117316,print.story  

E-Print Network (OSTI)

.com Page 1 of 4http://www.baltimoresun.com/health/bs-md-umbc-aging-20100719,0,117316,print.story advertisement www.baltimoresun.com/health/bs-md-umbc-aging-20100719,0,1873889.story baltimoresun.com UMBC is exactly the sort of reform that the professors at UMBC's Erickson School of Aging are hoping to inspire

Maryland, Baltimore County, University of

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


301

Buoyancy-generated variable-density turbulence  

SciTech Connect

Both a one-point (engineering) and a two-point (spectral) model are tested against numerical data. Deficiencies in these variable-density models are disucssed and modifications are suggested. Attention is restricted to turbulent interactions of two miscible, incompressible Newtonian fluids of different densities. Departures from the limits of validity of the Boussinesq approximation are examined. Results of the buoyancy-generated turbulence are compared with variable-density model predictions. 3 figs, 6 refs.

Sandoval, D.L. [Los Alamos National Lab., NM (United States)]|[Washington Univ. (United States); Clark, T.T. [Los Alamos National Lab., NM (United States); Riley, J.J. [Washington Univ. (United States)

1996-06-01T23:59:59.000Z

302

Considering Air Density in Wind Power Production  

E-Print Network (OSTI)

In the wind power production calculations the air density is usually considered as constant in time. Using the CIPM-2007 equation for the density of moist air as a function of air temperature, air pressure and relative humidity, we show that it is worth taking the variation of the air density into account, because higher accuracy can be obtained in the calculation of the power production for little effort.

Farkas, Zénó

2011-01-01T23:59:59.000Z

303

Considering Air Density in Wind Power Production  

E-Print Network (OSTI)

In the wind power production calculations the air density is usually considered as constant in time. Using the CIPM-2007 equation for the density of moist air as a function of air temperature, air pressure and relative humidity, we show that it is worth taking the variation of the air density into account, because higher accuracy can be obtained in the calculation of the power production for little effort.

Zénó Farkas

2011-03-11T23:59:59.000Z

304

Density Measurements of Argonne Premium Coal Samples  

Science Journals Connector (OSTI)

Density Measurements of Argonne Premium Coal Samples ... Constitution of Illinois No. 6 Argonne Premium Coal: A Review ... Constitution of Illinois No. 6 Argonne Premium Coal: A Review ...

He Huang; Keyu Wang; David M. Bodily; V. J. Hucka

1995-01-01T23:59:59.000Z

305

Some challenges for Nuclear Density Functional Theory  

E-Print Network (OSTI)

We discuss some of the challenges that the DFT community faces in its quest for the truly universal energy density functional applicable over the entire nuclear chart.

T. Duguet; K. Bennaceur; T. Lesinski; J. Meyer

2006-06-20T23:59:59.000Z

306

3-D capacitance density imaging system  

DOE Patents (OSTI)

A three-dimensional capacitance density imaging of a gasified bed or the like in a containment vessel is achieved using a plurality of electrodes provided circumferentially about the bed in levels and along the bed in channels. The electrodes are individually and selectively excited electrically at each level to produce a plurality of current flux field patterns generated in the bed at each level. The current flux field patterns are suitably sensed and a density pattern of the bed at each level determined. By combining the determined density patterns at each level, a three-dimensional density image of the bed is achieved. 7 figs.

Fasching, G.E.

1988-03-18T23:59:59.000Z

307

High Energy Density Ultracapacitors | Department of Energy  

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

Program, and Vehicle Technologies Program Annual Merit Review and Peer Evaluation es038smith2011p.pdf More Documents & Publications High Energy Density Ultracapacitors High...

308

The dynamics of fragment formation  

SciTech Connect

We demonstrate that in the Quantum Molecular Dynamics model, dynamical correlations can result in the production rate for final state nucleon clusters (and hence composite fragments) being higher than would be expected if statistics and the available phase space were dominant in determining composite formation. An intranuclear cascade or a Boltzmann-Uehling-Uhlenbeck model, combined with a statistical approach in the late stage of the collision to determine composites, provides an equivalent description only under limited conditions of centrality and beam energy. We use data on participant fragment production in Au + Au collisions in the Bevalac`s BOS time projection chamber to map out the parameter space where statistical clustering provides a good description. In particular, we investigate momentum-space densities of fragments up to {sup 4}He as a function of fragment transverse momentum, azimuth relative to the reaction plane, rapidity, multiplicity and beam energy.

Keane, D. [Kent State Univ., OH (United States); EOS Collaboration

1994-09-01T23:59:59.000Z

309

Dynamic stress intensity factors of mode-I crack in high temperature superconductor  

Science Journals Connector (OSTI)

Abstract The coupled magneto-mechanical model is established for the dynamic fracture problem for the high temperature superconductor (HTS). The superconductor E–J constitutive law is characterized by power law model where the critical current density is assumed to depend exponentially on the flux density. The cracked superconductor under dynamic loading are employed to investigate dynamic fracture behavior such as the variation of dynamic stress intensity factors (DSIFs) for different applied magnetic field amplitude, the thickness of HTS, and critical current density. To evaluate \\{DSIFs\\} for a type-II superconductor under alternating magnetic field, the flux pinning induced magnetoelasticity model proposed to evaluate DSIFs, and is implemented in conjunction with finite element method. The results show that the applied magnetic field amplitude, thickness of HTS, and critical current density are three important factors affecting the dynamic fracture behavior of the HTS.

Zhiwen Gao; Youhe Zhou

2013-01-01T23:59:59.000Z

310

Microinstabilities in weak density gradient tokamak systems  

SciTech Connect

A prominent characteristic of auxiliary-heated tokamak discharges which exhibit improved (''H-mode type'') confinement properties is that their density profiles tend to be much flatter over most of the plasma radius. Depsite this favorable trend, it is emphasized here that, even in the limit of zero density gradient, low-frequency microinstabilities can persist due to the nonzero temperature gradient.

Tang, W.M.; Rewoldt, G.; Chen, L.

1986-04-01T23:59:59.000Z

311

Density Estimation Trees in High Energy Physics  

E-Print Network (OSTI)

Density Estimation Trees can play an important role in exploratory data analysis for multidimensional, multi-modal data models of large samples. I briefly discuss the algorithm, a self-optimization technique based on kernel density estimation, and some applications in High Energy Physics.

Anderlini, Lucio

2015-01-01T23:59:59.000Z

312

Intermediate-range order and collective dynamics in an aqueous solution of trivalent cations  

Science Journals Connector (OSTI)

Molecular dynamics (MD) simulations of a concentrated aqueous solution of high-valence cations M3+ demonstrate the occurrence of intermediate-range order (IRO) by a pronounced prepeak at k?1.0Å?1 in the static structure factor. The IRO effect on the high-frequency collective dynamics of acoustic modes is investigated in a model system which mimics a 2.8M EuCl3 aqueous solution. A single branch in the dispersion relation of longitudinal acoustic (LA) modes in solution is obtained up to k?0.5Å?1, and then it splits into two branches for higher wave vectors. The low-frequency branch of LA modes in solution is not the well-known transverselike branch seen in MD simulation of pure water. It is assigned instead to a subsystem of M3+ cations plus water molecules belonging to the cations’ first hydration shell. The excitation energy of the low-frequency branch reaches a maximum in a k range half of the prepeak value, so that IRO plays the role of a pseudo–Brillouin zone for the cation subsystem. The high-frequency branch of the LA modes in solution follows the corresponding one in pure water, and in fact a subsystem of “bulk” water molecules is identified in solution showing high-frequency short-range structural relaxation similar to that of pure water.

Mauro C. C. Ribeiro

2006-01-10T23:59:59.000Z

313

Particle beam dynamics | Princeton Plasma Physics Lab  

NLE Websites -- All DOE Office Websites (Extended Search)

Particle beam dynamics Particle beam dynamics Subscribe to RSS - Particle beam dynamics The study of the physics of charged particle beams and the accelerators that produce them. This cross-disciplinary area intersects with fields such as plasma physics, high-energy density science, and ultra-fast lasers. Premiere issue of "Quest" magazine details PPPL's strides toward fusion energy and advances in plasma science Quest Magazine Summer 2013 Welcome to the premiere issue of Quest, the annual magazine of the U.S. Department of Energy's Princeton Plasma Physics Laboratory (PPPL). Read more about Premiere issue of "Quest" magazine details PPPL's strides toward fusion energy and advances in plasma science Ronald C Davidson Ronald Davidson heads PPPL research on charged particle beam dynamics and

314

How to Calculate Molecular Column Density  

E-Print Network (OSTI)

The calculation of the molecular column density from molecular spectral (rotational or ro-vibrational) transition measurements is one of the most basic quantities derived from molecular spectroscopy. Starting from first principles where we describe the basic physics behind the radiative and collisional excitation of molecules and the radiative transfer of their emission, we derive a general expression for the molecular column density. As the calculation of the molecular column density involves a knowledge of the molecular energy level degeneracies, rotational partition functions, dipole moment matrix elements, and line strengths, we include generalized derivations of these molecule-specific quantities. Given that approximations to the column density equation are often useful, we explore the optically thin, optically thick, and low-frequency limits to our derived general molecular column density relation. We also evaluate the limitations of the common assumption that the molecular excitation temperature is con...

Mangum, Jeffrey G

2015-01-01T23:59:59.000Z

315

Density functional theory for carbon dioxide crystal  

SciTech Connect

We present a density functional approach to describe the solid?liquid phase transition, interfacial and crystal structure, and properties of polyatomic CO{sub 2}. Unlike previous phase field crystal model or density functional theory, which are derived from the second order direct correlation function, the present density functional approach is based on the fundamental measure theory for hard-sphere repulsion in solid. More importantly, the contributions of enthalpic interactions due to the dispersive attractions and of entropic interactions arising from the molecular architecture are integrated in the density functional model. Using the theoretical model, the predicted liquid and solid densities of CO{sub 2} at equilibrium triple point are in good agreement with the experimental values. Based on the structure of crystal-liquid interfaces in different planes, the corresponding interfacial tensions are predicted. Their respective accuracies need to be tested.

Chang, Yiwen; Mi, Jianguo, E-mail: mijg@mail.buct.edu.cn; Zhong, Chongli [State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029 (China)

2014-05-28T23:59:59.000Z

316

Density of Spray-Formed Materials  

SciTech Connect

Spray Forming is an advanced materials processing technology that transforms molten metal into a near-net-shape solid by depositing atomized droplets onto a substrate. Depending on the application, the spray-formed material may be used in the as-deposited condition or it may undergo post-deposition processing. Regardless, the density of the as-deposited material is an important issue. Porosity is detrimental because it can significantly reduce strength, toughness, hardness and other properties. While it is not feasible to achieve fully-dense material in the as-deposited state, density greater than 99% of theoretical density is possible if the atomization and impact conditions are optimized. Thermal conditions at the deposit surface and droplet impact angle are key processing parameters that influence the density of the material. This paper examines the factors that contribute to porosity formation during spray forming and illustrates that very high as-deposited density is achieved by optimizing processing parameters.

Kevin M. McHugh; Volker Uhlenwinkel; Nils Ellendr

2008-06-01T23:59:59.000Z

317

Neutral depletion and the helicon density limit  

SciTech Connect

It is straightforward to create fully ionized plasmas with modest rf power in a helicon. It is difficult, however, to create plasmas with density >10{sup 20} m{sup ?3}, because neutral depletion leads to a lack of fuel. In order to address this density limit, we present fast (1 MHz), time-resolved measurements of the neutral density at and downstream from the rf antenna in krypton helicon plasmas. At the start of the discharge, the neutral density underneath the antenna is reduced to 1% of its initial value in 15 ?s. The ionization rate inferred from these data implies that the electron temperature near the antenna is much higher than the electron temperature measured downstream. Neutral density measurements made downstream from the antenna show much slower depletion, requiring 14 ms to decrease by a factor of 1/e. Furthermore, the downstream depletion appears to be due to neutral pumping rather than ionization.

Magee, R. M.; Galante, M. E.; Carr, J. Jr.; Lusk, G.; McCarren, D. W.; Scime, E. E. [West Virginia University, Morgantown, West Virginia 26506 (United States)] [West Virginia University, Morgantown, West Virginia 26506 (United States)

2013-12-15T23:59:59.000Z

318

Ions in solution: Density corrected density functional theory (DC-DFT)  

SciTech Connect

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes of density functional theory calculations are significantly improved by using densities more accurate than the self-consistent densities. We discuss how to identify such cases, and how DC-DFT applies more generally. To illustrate, we calculate potential energy surfaces of HO·Cl{sup ?} and HO·H{sub 2}O complexes using various common approximate functionals, with and without this density correction. Commonly used approximations yield wrongly shaped surfaces and/or incorrect minima when calculated self consistently, while yielding almost identical shapes and minima when density corrected. This improvement is retained even in the presence of implicit solvent.

Kim, Min-Cheol; Sim, Eunji, E-mail: esim@yonsei.ac.kr [Department of Chemistry and Institute of Nano-Bio Molecular Assemblies, Yonsei University, 50 Yonsei-ro Seodaemun-gu, Seoul 120-749 (Korea, Republic of)] [Department of Chemistry and Institute of Nano-Bio Molecular Assemblies, Yonsei University, 50 Yonsei-ro Seodaemun-gu, Seoul 120-749 (Korea, Republic of); Burke, Kieron [Department of Chemistry, University of California, Irvine, California 92697 (United States)] [Department of Chemistry, University of California, Irvine, California 92697 (United States)

2014-05-14T23:59:59.000Z

319

Galaxy-cluster gas-density distributions of the Representative XMM-Newton Cluster Structure Survey (REXCESS)  

E-Print Network (OSTI)

We present a study of the structural and scaling properties of the gas distributions in the intracluster medium (ICM) of 31 nearby (z 3 keV scale self-similarly, with no temperature dependence of gas-density normalisation. We find some evidence of a correlation between dynamical state and outer gas density slope, and between dynamical state and both central gas normalisation and cooling time. We find no evidence of a significant bimodality in the distributions of central density, density gradient, or cooling time. Finally, we present the gas mass-temperature relation for the REXCESS sample, which is consistent with the expectation of self-similar scaling modified by the presence of an entropy excess in the inner regions of the cluster, and has a logarithmic intrinsic scatter of ~10%.

J. H. Croston; G. W. Pratt; H. Boehringer; M. Arnaud; E. Pointecouteau; T. J. Ponman; A. J. R. Sanderson; R. F. Temple; R. G. Bower; M. Donahue

2008-01-22T23:59:59.000Z

320

Lower crustal density estimation using the density-slowness relationship: a preliminary study  

E-Print Network (OSTI)

-facies metamorphic rocks. Velocity-density data was compiled from the literature for pressures greater than 600 MPa and linear fits of density on slowness were made. No correction was made for the effect of temperature. Densities were then estimated for a number...

Jones, Gary Wayne

2012-06-07T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


321

Testing the kinetic energy functional: Kinetic energy density as a density functional  

E-Print Network (OSTI)

is to the exchange-correlation energy as a functional of the density. A large part of the total energy, the kinetic contexts. For finite systems these forms integrate to the same global ki- netic energy, but they differTesting the kinetic energy functional: Kinetic energy density as a density functional Eunji Sim

Burke, Kieron

322

Cybersecurity Dynamics Shouhuai Xu  

E-Print Network (OSTI)

Cybersecurity Dynamics Shouhuai Xu Department of Computer Science, University of Texas at San Antonio ABSTRACT We explore the emerging field of Cybersecurity Dynamics, a candidate foundation for the Science of Cybersecurity. Keywords Cybersecurity dynamics, security model, security analysis 1

Xu, Shouhuai

323

Causes and consequences of complex population dynamics in an annual plant, Cardamine pensylvanica  

SciTech Connect

The relative importance of density-dependent and density-independent factors in determining the population dynamics of plants has been widely debated with little resolution. In this thesis, the author explores the effects of density-dependent population regulation on population dynamics in Cardamine pensylvanica, an annual plant. In the first chapter, she shows that experimental populations of C. pensylvanica cycled from high to low density in controlled constant-environment conditions. These cycles could not be explained by external environmental changes or simple models of direct density dependence (N{sub t+1} = f[N{sub t}]), but they could be explained by delayed density dependence (N{sub t+1} = f[N{sub t}, N{sub t+1}]). In the second chapter, she shows that the difference in the stability properties of population growth models with and without delayed density dependence is due to the presence of Hopf as well as slip bifurcations from stable to chaotic population dynamics. She also measures delayed density dependence due to effects of parental density on offspring quality in C. pensylvanica and shows that this is large enough to be the cause of the population dynamics observed in C. pensylvanica. In the third chapter, the author extends her analyses of density-dependent population growth models to include interactions between competing species. In the final chapter, she compares the effects of fixed spatial environmental variation and variation in population size on the evolutionary response of C. pensylvanica populations.

Crone, E.E.

1995-11-08T23:59:59.000Z

324

A study of local and extended migration of H and defects in a-Si by molecular dynamics simulations  

SciTech Connect

The author reports on extensive molecular dynamics (MD) simulations on a-Si:H for up to 5 Ps using the ab initio code of Sankey and Drabold. The supercells contain about 70 atoms and only one defect in order to minimize defect-defect interaction. Simulations on supercell samples that originally contain one bond centered (BC) H in an otherwise defect free sample exhibit BC to BC diffusion as in c-Si. However, the author also observed localized motion of defects and H atoms on a very fast time scale that probably has been observed in several experiments.

Fedders, P.A. [Washington Univ., St. Louis, MO (United States). Dept. of Physics

1996-12-31T23:59:59.000Z

325

Dynamic shape factors for hydox-generated plutonium dioxide-type non-sperical objects  

E-Print Network (OSTI)

. . . . . . . . . 1X NOMENCLATURE INTRODUCTION. BACKGROUND. THEORY. METHOD. . 14 Dynamic Shape Factors of a Hedron Characterized as a Single Variable, x. . Dynamic Shape Factors of a Hedron Characterized as Two Variables, x and y. Dynamic Shape Factors of a..., and this thesis to evaluates effects of the density and dynamic shape factors on the settling velocities of plutonium dioxide. THEORY Assume a particle in motion in a viscous fluid with velocity v. The fluid exerts a drag force on the particle defined as Fn...

Lohaus, James Harold

2012-06-07T23:59:59.000Z

326

Density Prediction of Uranium-6 Niobium Ingots  

SciTech Connect

The densities of uranium-6 niobium (U-Nb) alloys have been compiled from a variety of literature sources such as Y-12 and Rocky Flats datasheets. We also took advantage of the 42 well-pedigreed, homogeneous baseline U-Nb alloys produced under the Enhanced Surveillance Program for density measurements. Even though U-Nb alloys undergo two-phase transitions as the Nb content varies from 0 wt. % to 8 wt %, the theoretical and measured densities vary linearly with Nb content. Therefore, the effect of Nb content on the density was modeled with a linear regression. From this linear regression, a homogeneous ingot of U-6 wt.% Nb would have a density of 17.382 {+-} 0.040 g/cc (95% CI). However, ingots produced at Y-12 are not homogeneous with respect to the Nb content. Therefore, using the 95% confidence intervals, the density of a Y-12 produced ingot would vary from 17.310 {+-} 0.043 g/cc at the center to 17.432 {+-} 0.039 g/cc at the edge. Ingots with larger Nb inhomogeneities will also have larger variances in the density.

D.F.Teter; P.K. Tubesing; D.J.Thoma; E.J.Peterson

2003-04-15T23:59:59.000Z

327

Analysis of the Independent Particle Model approach to Nuclear Densities  

E-Print Network (OSTI)

We present an analysis of the use of the Darwin-Fowler approximation in connection with the statistical IPM, by comparing the results of our recent studies with the occupation number approach (OCN) and some traditional statistical independent particle model (IPM) approaches. The analysis of level density works based on the statistical IPM reveals that the use of the the Darwin-Fowler approximation, in some of them, is theoretically inconsistent and some of their results should rather be considered as theoretical coincidences with other consistent approaches, than proofs of their validity. We conclude that, in general, the use of the Darwin-Fowler approximation with the statistical IPM should be used criteriously or, if possible, avoided altogether and suggest that the combinatorial IPM approaches have important advantages over the other models and formalisms analyzed in this paper, especially regarding the consistency of the microscopic description of the nuclear structure and dynamics of non highly excited systems.

F. B. Guimaraes

2012-08-31T23:59:59.000Z

328

A density-independent glass transition in biological tissues  

E-Print Network (OSTI)

Cells must move through tissues in many important biological processes, including embryonic development, cancer metastasis, and wound healing. In these tissues, a cell's motion is often strongly constrained by its neighbors, leading to glassy dynamics. Recent work has demonstrated the existence of a non-equilibrium glass transition in self-propelled particle models for active matter, where the transition is driven by changes in density. However, this may not explain liquid-to-solid transitions in confluent tissues, where there are no gaps between cells and the packing fraction remains fixed and equal to unity. Here we demonstrate the existence of a different type of glass transition that occurs in the well-studied vertex model for confluent tissue monolayers. In this model, the onset of rigidity is governed by changes to single-cell properties such as cell-cell adhesion, cortical tension, and volume compressibility, providing an explanation for a liquid-to-solid transitions in confluent tissues.

Bi, Dapeng; Schwarz, J M; Manning, M Lisa

2014-01-01T23:59:59.000Z

329

Tokamak Equilibria with Reversed Current Density  

Science Journals Connector (OSTI)

Observations of nearly zero toroidal current in the central region of tokamaks (the “current hole”) raises the question of the existence of toroidal equilibria with very low or reversed current in the core. The solutions of the Grad-Shafranov equilibrium equation with hollow toroidal current density profile including negative current density in the plasma center are investigated. Solutions of the corresponding eigenvalue problem provide simple examples of such equilibrium configurations. More realistic equilibria with toroidal current density reversal are computed using a new equilibrium problem formulation and computational algorithm which do not assume nested magnetic surfaces.

A. A. Martynov; S. Yu. Medvedev; L. Villard

2003-08-21T23:59:59.000Z

330

Density Profiles of Liquid/Vapor Interfaces Away from Their Critical Point  

E-Print Network (OSTI)

We examine the applicability of various model profiles for the liquid/vapor interface by X-ray reflectivities on water and ethanol and their mixtures at room temperature. Analysis of the X-ray reflecivities using various density profiles shows an error-function like profile is the most adequate within experimental error. Our finding, together with recent observations from simulation studies on liquid surfaces, strongly suggest that the capillary-wave dynamics shapes the interfacial density profile in terms of the error function.

Wei Bu; Doseok Kim; David Vaknin

2014-03-06T23:59:59.000Z

331

Dynamics of Kr in dense clathrate hydrates  

Science Journals Connector (OSTI)

The dynamics of Kr atoms as guests in dense clathrate hydrate structures are investigated using site specific Kr83 nuclear resonant inelastic x-ray scattering (NRIXS) spectroscopy in combination with molecular dynamics simulations. The dense structure H hydrate and filled-ice structures are studied at high pressures in a diamond anvil high-pressure cell. The dynamics of Kr in the structure H clathrate hydrate quench recovered at 77 K is also investigated. The Kr phonon density of states obtained from the experimental NRIXS data are compared with molecular dynamics simulations. The temperature and pressure dependence of the phonon spectra provide details of the Kr dynamics in the clathrate hydrate cages. Comparison with the dynamics of Kr atoms in the low-pressure structure II obtained previously was made. The Lamb-Mossbauer factor obtained from NRIXS experiments and molecular dynamics calculations are in excellent agreement and are shown to yield unique information on the strength and temperature dependence of guest-host interactions.

D. D. Klug; J. S. Tse; J. Y. Zhao; W. Sturhahn; E. E. Alp; C. A. Tulk

2011-05-25T23:59:59.000Z

332

wave power density | OpenEI  

Open Energy Info (EERE)

power density power density Dataset Summary Description This project estimates the naturally available and technically recoverable U.S. wave energy resources, using a 51-month Wavewatch III hindcast database developed especially for this study by National Oceanographic and Atmospheric Administration's (NOAA's) National Centers for Environmental Prediction. For total resource estimation, wave power density in terms of kilowatts per meter is aggregated across a unit diameter circle. Source Electric Power Research Institute (EPRI) Date Released December 05th, 2011 (2 years ago) Date Updated Unknown Keywords EPRI MHK NREL ocean Virginia Tech wave wave power density Data application/pdf icon Download Full Report (pdf, 8.8 MiB) Quality Metrics Level of Review Some Review Comment

333

Viscosity and Density of Reference Fluid.  

E-Print Network (OSTI)

??The viscosity and density of bis(8-methylnonyl) benzene-1,2- dicarboxylate {diisodecyl phthalate (DIDP)}, with a nominal viscosity at T = 298 K and p = 0.1 MPa… (more)

Almotari, Masaed Moti M

2006-01-01T23:59:59.000Z

334

Separation of carbon nanotubes in density gradients  

DOE Patents (OSTI)

The separation of single-walled carbon nanotubes (SWNTs), by chirality and/or diameter, using centrifugation of compositions of SWNTs in and surface active components in density gradient media.

Hersam, Mark C. (Evanston, IL); Stupp, Samuel I. (Chicago, IL); Arnold, Michael S. (Northbrook, IL)

2012-02-07T23:59:59.000Z

335

Density controlled carbon nanotube array electrodes  

DOE Patents (OSTI)

CNT materials comprising aligned carbon nanotubes (CNTs) with pre-determined site densities, catalyst substrate materials for obtaining them and methods for forming aligned CNTs with controllable densities on such catalyst substrate materials are described. The fabrication of films comprising site-density controlled vertically aligned CNT arrays of the invention with variable field emission characteristics, whereby the field emission properties of the films are controlled by independently varying the length of CNTs in the aligned array within the film or by independently varying inter-tubule spacing of the CNTs within the array (site density) are disclosed. The fabrication of microelectrode arrays (MEAs) formed utilizing the carbon nanotube material of the invention is also described.

Ren, Zhifeng F. (Newton, MA); Tu, Yi (Belmont, MA)

2008-12-16T23:59:59.000Z

336

Separation of carbon nanotubes in density gradients  

DOE Patents (OSTI)

The separation of single-walled carbon nanotubes (SWNTs), by chirality and/or diameter, using centrifugation of compositions of SWNTs in and surface active components in density gradient media.

Hersam, Mark C. (Evanston, IL); Stupp, Samuel I. (Chicago, IL); Arnold, Michael S. (Northbrook, IL)

2010-02-16T23:59:59.000Z

337

LANDAU'S NECESSARY DENSITY CONDITIONS FOR LCA GROUPS  

E-Print Network (OSTI)

LANDAU'S NECESSARY DENSITY CONDITIONS FOR LCA GROUPS KARLHEINZ GR�OCHENIG, GITTA KUTYNIOK's conditions to the setting of locally compact abelian (LCA) groups, relying in an analogous way on the basics

Seip, Kristian

338

LANDAU'S NECESSARY DENSITY CONDITIONS FOR LCA GROUPS  

E-Print Network (OSTI)

LANDAU'S NECESSARY DENSITY CONDITIONS FOR LCA GROUPS KARLHEINZ GR¨OCHENIG, GITTA KUTYNIOK's conditions to the setting of locally compact abelian (LCA) groups, relying in an analogous way on the basics

Kutyniok, Gitta

339

Fact #661: February 7, 2011 Population Density  

Energy.gov (U.S. Department of Energy (DOE))

The density of the population in the U.S., measured as the number of people per square mile, affects the way goods and people are transported. The newly released 2010 Census data show that, on a...

340

Electron densities from the Brueckner Doubles method  

Science Journals Connector (OSTI)

The concept of the Brueckner orbital is examined, following a resurgence of ... distinction between Self Consistent Field, Natural and Brueckner orbitals are discussed. Total electron densities are ... are studie...

Caroline M. van Heusden; Rika Kobayashi; Roger D. Amos…

1993-07-01T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


341

Coal fractionation by density for coking purposes  

Science Journals Connector (OSTI)

Scarce coal with good coking properties may be obtained by separating less valuable coal into different density fractions. The use of valuable fractions released in enrichment ensures optimal coking-batch composi...

S. G. Gagarin

2010-09-01T23:59:59.000Z

342

High density effective theory on the lattice  

E-Print Network (OSTI)

Long-range interactions in finite density QCD necessitate a non-perturbative approach in order to reliably map out the key features and spectrum of the QCD phase diagram. However, the complex nature of the fermion determinant in this sector prohibits the use of established Monte Carlo techniques that utilize importance sampling. Whilst significant progress has been made in the low density, high temperature region, this remains a considerable challenge at mid to high density. At large chemical potential, QCD can be approximated using high density effective theory which is free from the sign problem at leading order. We investigate the implementation of this theory on the lattice in conjunction with existing re-weighting techniques.

A. Dougall

2007-10-08T23:59:59.000Z

343

On coherence in parametric density estimation  

Science Journals Connector (OSTI)

......1990 research-article Miscellanea On coherence in parametric density estimation J...KullbackLeibler directed divergence has this coherence property whereas the corresponding symmetric...estimation is also discussed. Admissibility|Coherence|Kullback-Leibler divergence|Predictive......

J. AITCHISON

1990-12-01T23:59:59.000Z

344

Alpha track density using a semiconductor detector  

E-Print Network (OSTI)

of factors including variation in the initial dielectric thickness, and other undefined parameters. In addition, the resultant radon concentration reading is dependent upon the calibration factor used to interpret the track density reading. Obtaining...

Hamilton, Ian Scott

2012-06-07T23:59:59.000Z

345

High Energy Density Ultracapacitors | Department of Energy  

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

Merit Review and Peer Evaluation Meeting, June 7-11, 2010 -- Washington D.C. es038smith2010o.pdf More Documents & Publications High Energy Density Ultracapacitors High...

346

High Energy Density Ultracapacitors | Department of Energy  

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

Merit Review and Peer Evaluation Meeting, May 18-22, 2009 -- Washington D.C. esp22smith.pdf More Documents & Publications High Energy Density Ultracapacitors High Energy...

347

Buoyancy-generated variable-density turbulence  

SciTech Connect

Because of the importance of turbulence mixing in many applications, a number of turbulence mixing models have been proposed for variable- density flows. These engineering models (one- point statistical models) typically include the transport of the turbulent kinetic energy and the turbulent energy dissipation rate (i.e., k - {epsilon} models). The model presented by Besnard, Harlow, Rauenzahn and Zemach (1992) (herein referred to as BHRZ) is a one-point model intended to describe variable-density turbulent flows. Transport equations for the Reynolds stress tensor, R{sub ij}, and the turbulent energy dissipation rate, the density-velocity correlation, a{sub i}, and the density-specific volume correlation, b are derived. This model employs- techniques and concepts from incompressible, constant- density turbulence modeling and incorporates ideas from two-phase flow models. Clark and Spitz (1994) present a two-point model for variable-density turbulence. Their derivation is based on transport equations that, are based 0481 on two-point- generalizations of R{sub ij}, a{sub ij}, and b. These equations are Fourier transformed with respect to the separation distance between the two points. Transport equations are derived for R{sub ij}, a{sub i}, b. As in the one-point model, this model contains many ad-hoc assumptions and unknown model coefficients that must be determined by comparison with experimental and numerical data. However, the two-point formalism requires fewer equilibrium assumptions then does a single-point model. Our primary concern in this paper lies in the nonlinear processes of turbulence and the influence of large density variations (not within the Boussinesq limit) on these processes. To. isolate the effects of variable-density on the turbulence we restrict our flow to be incompressible, statistically homogeneous buoyancy-generated. turbulence. To our knowledge there have not been any simulations reported for this problem.

Sandoval, D.L.; Clark, T.T.; Riley, J.J.

1996-07-01T23:59:59.000Z

348

Origin of Tokamak Density Limit Scalings  

Science Journals Connector (OSTI)

The onset criterion for radiation driven islands [P.?H. Rebut and M. Hugon, Plasma Physics and Controlled Nuclear Fusion Research 1984: Proc. 10th Int. Conf. London, 1984, (IAEA, Vienna, 1985), Vol. 2] in combination with a simple cylindrical model of tokamak current channel behavior is consistent with the empirical scaling of the tokamak density limit [M. Greenwald, Nucl. Fusion 28, 2199 (1988)]. Many other unexplained phenomena at the density limit are consistent with this novel physics mechanism.

D. A. Gates and L. Delgado-Aparicio

2012-04-20T23:59:59.000Z

349

The Chemistry of Atherogenic High Density Lipoprotein  

E-Print Network (OSTI)

TRL Bouyant triglyceride-rich lipoprotein C18 Carbon tail of eighteen atoms CE Capillary electrophoresis CETP Cholesterol ester transfer protein CM Chylomicrons CsCdY dicesium cadmium ethylenediaminetetraacetic acid CAD Coronary artery disease CVD... Cardiovascular disease DGU Density gradient ultracentrifugation I-DGU Immunospecific-density gradient ultracentrifugation DMSO Dimethyl sulfoxide DS Dextran sulfate dTRL Dense triglyceride rich lipoprotein EDTA Ethyelenediaminetetraacetic acid HDL High...

Moore, D'Vesharronne J.

2012-07-16T23:59:59.000Z

350

Bone Mineral Density in Women with Depression  

Science Journals Connector (OSTI)

...illness and the normal women were individually matched for age, body-mass index, and menstrual status; women with many of the risk factors associated with decreased bone mineral density were excluded; dual-energy x-ray absorptiometry was used to measure bone density at the spine, hip, and radius; and bone... Major depression is a complex disorder reflecting genetic, developmental, and environmental factors. Although its pathophysiology is not clearly understood, depression is associated with hypothalamic dysfunction — specifically, hypercortisolism, the ...

Michelson D.; Stratakis C.; Hill L.

1996-10-17T23:59:59.000Z

351

Dynamical properties of superconducting nanowires  

SciTech Connect

The dynamical properties of thin superconducting wires (nanowires) are studied using numerical simulations based on a one-dimensional time-dependent Ginzburg-Landau equation, which is modified by introducing an order parameter u characterizing the 'purity' of the superconductor material. It is established that relatively long nanowires (with lengths much greater than the coherence length) made of a 'pure' superconductor (u > 1) are characterized by two critical current density values: j{sub c1} and j{sub c2}. For j < j{sub c1}, the total current is entirely superconducting, whereas for j > j{sub c2}, the current is purely normal. In the intermediate region of current densities, j{sub c1} < j < j{sub c2}, the total current contains both superconducting and normal components (mixed state) and the nanowire exhibits the generation of high-frequency electromagnetic waves. The current-voltage characteristics are constructed and the radiation spectrum is obtained. The properties of short superconducting nanowires (with lengths on the order of the coherence length) coincide with those of the Josephson junction. In the case of an 'impure' superconductor (u < 1), the nanowire is characterized by a single critical current density.

Nikolaev, S. V.; Yugay, K. N. [Omsk State University (Russian Federation)], E-mail: yugay_klimenty@mail.ru

2006-02-15T23:59:59.000Z

352

First Results of the LHC Longitudinal Density Monitor  

SciTech Connect

The Large Hadron Collider (LHC) at CERN is the world's largest particle accelerator. It is designed to accelerate and collide protons or heavy ions up to the center-of-mass energies of 14 TeV. Knowledge of the longitudinal distribution of particles is important for various aspects of accelerator operation, in particular to check the injection quality and to measure the proportion of charge outside the nominally filled bunches during the physics periods. In order to study this so-called ghost charge at levels very much smaller than the main bunches, a longitudinal profile measurement with a very high dynamic range is needed. A new detector, the LHC Longitudinal Density Monitor (LDM) is a single-photon counting system measuring synchrotron light by means of an avalanche photodiode detector. The unprecedented energies reached in the LHC allow synchrotron light diagnostics to be used with both protons and heavy ions. A prototype was installed during the 2010 LHC run and was able to longitudinally profile the whole ring with a resolution close to the target of 50 ps. On-line correction for the effects of the detector deadtime, pile-up and afterpulsing allow a dynamic range of 105 to be achieved. First measurements with the LDM are presented here along with an analysis of its performance and an outlook for future upgrades.

Jeff, A.; /CERN /Liverpool U.; Boccardi, A.; /CERN; Bravin, E.; /CERN; Fisher, A.S.; /SLAC; Lefevre, T.; /CERN; Rabiller, A.; /CERN; Roncarolo, F.; /CERN; Welsch, C.P.; /Liverpool U. /Cockcroft Inst. Accel. Sci. Tech.

2012-04-19T23:59:59.000Z

353

Heart DiseaseHeart Disease--Learn to Love YourLearn to Love Your Michael McKee, M.D.Michael McKee, M.D.  

E-Print Network (OSTI)

Heart DiseaseHeart Disease-- Learn to Love YourLearn to Love Your HeartHeart Michael McKee, M.D.Michael McKee, M.D. March 19, 2010March 19, 2010 #12;GoalsGoals ·· Learn more about heart disease for yourself andLearn more about heart disease for yourself and for your studentsfor your students ·· Learn

Goldman, Steven A.

354

Nuclear energy density optimization: Shell structure  

E-Print Network (OSTI)

Nuclear density functional theory is the only microscopical theory that can be applied throughout the entire nuclear landscape. Its key ingredient is the energy density functional. In this work, we propose a new parameterization UNEDF2 of the Skyrme energy density functional. The functional optimization is carried out using the POUNDerS optimization algorithm within the framework of the Skyrme Hartree-Fock-Bogoliubov theory. Compared to the previous parameterization UNEDF1, restrictions on the tensor term of the energy density have been lifted, yielding a very general form of the energy density functional up to second order in derivatives of the one-body density matrix. In order to impose constraints on all the parameters of the functional, selected data on single-particle splittings in spherical doubly-magic nuclei have been included into the experimental dataset. The agreement with both bulk and spectroscopic nuclear properties achieved by the resulting UNEDF2 parameterization is comparable with UNEDF1. While there is a small improvement on single-particle spectra and binding energies of closed shell nuclei, the reproduction of fission barriers and fission isomer excitation energies has degraded. As compared to previous UNEDF parameterizations, the parameter confidence interval for UNEDF2 is narrower. In particular, our results overlap well with those obtained in previous systematic studies of the spin-orbit and tensor terms. UNEDF2 can be viewed as an all-around Skyrme EDF that performs reasonably well for both global nuclear properties and shell structure. However, after adding new data aiming to better constrain the nuclear functional, its quality has improved only marginally. These results suggest that the standard Skyrme energy density has reached its limits and significant changes to the form of the functional are needed.

M. Kortelainen; J. McDonnell; W. Nazarewicz; E. Olsen; P. -G. Reinhard; J. Sarich; N. Schunck; S. M. Wild; D. Davesne; J. Erler; A. Pastore

2013-12-06T23:59:59.000Z

355

Constraining dynamical dark energy models through the abundance of high-redshift supermassive black holes  

Science Journals Connector (OSTI)

......Constraining dynamical dark energy models through the abundance...its contribution to the energy density would become rapidly...provided by the NASA Joint Dark Energy Mission (JDEM) -Wide-Field Infrared Survey Telescope (WFIRST) space......

A. Lamastra; N. Menci; F. Fiore; C. Di Porto; L. Amendola

2012-03-01T23:59:59.000Z

356

E-Cloud Effects on Singe-Bunch Dynamics in the Proposed PS2  

E-Print Network (OSTI)

E-CLOUD EFFECTS ON SINGLE-BUNCH DYNAMICS IN THE PROPOSEDsynchrotron. Electron cloud effects represent an impor- tantaiming at estimating the e-cloud density thresholds for the

Venturini, M.

2012-01-01T23:59:59.000Z

357

Molecular dynamics simulation of phosphorylation-induced conformational transitions in the mycobacterium tuberculosis response regulator PrrA  

SciTech Connect

Phosphorylation-activated modulation of response regulators (RR) is predominantly used by bacteria as a strategy in regulating their two-component signaling (TCS) systems, the underlying molecular mechanisms are however far from fully understood. In this work we have conducted a molecular dynamics (MD) simulation of the phosphorylation-induced conformational transitions of RRs with the Mycobacterium Tuberculosis PrrA as a particular example. Starting from the full-length inactive structure of PrrA we introduced a local disturbance by phosphorylating the conserved aspartic acid residue, Asp-58, in the regulatory domain. A Go-model-type algorithm packaged with AMBER force fields was then applied to simulate the dynamics upon phosphorylation. The MD simulation shows that the phosphorylation of Asp-58 facilitates PrrA, whose inactive state has a compact conformation with a closed interdomain interface, to open up with its interdomain separation being increased by an average of about 1.5 {angstrom} for a simulation of 20 ns. The trans-activation loop, which is completely buried within the interdomain interface in the inactive PrrA, is found to become more exposed with the phosphorylated structure as well. These results provide more structural details of how the phosphorylation of a local aspartate activates PrrA to undergo a global conformational rearrangement toward its extended active state. This work also indicates that MD simulations can serve as a fast tool to unravel the regulation mechanisms of all RRs, which is especially valuable when the structures of full-length active RRs are currently unavailable.

Chen, Guo [Los Alamos National Laboratory; Mcmahon, Benjamin H [Los Alamos National Laboratory; Tung, Chang - Shung [Los Alamos National Laboratory

2008-01-01T23:59:59.000Z

358

ORBITAL-FREE KINETIC-ENERGY DENSITY FUNCTIONAL THEORY  

E-Print Network (OSTI)

Chapter 5 ORBITAL-FREE KINETIC-ENERGY DENSITY FUNCTIONAL THEORY Yan Alexander Wang and Emily A Theory (DFT), there was the Thomas-Fermi (TF) model, which uses the electron density ¢¡ r£ (a function-dependent DFT Density-Functional Theory DI density-independent DM1 first-order reduced density matrix EDF energy

Wang, Yan Alexander

359

A Bayesian Probability Calculus for Density Matrices  

E-Print Network (OSTI)

One of the main concepts in quantum physics is a density matrix, which is a symmetric positive definite matrix of trace one. Finite probability distributions are a special case where the density matrix is restricted to be diagonal. Density matrices are mixtures of dyads, where a dyad has the form uu' for any any unit column vector u. These unit vectors are the elementary events of the generalized probability space. Perhaps the simplest case to see that something unusual is going on is the case of uniform density matrix, i.e. 1/n times identity. This matrix assigns probability 1/n to every unit vector, but of course there are infinitely many of them. The new normalization rule thus says that sum of probabilities over any orthonormal basis of directions is one. We develop a probability calculus based on these more general distributions that includes definitions of joints, conditionals and formulas that relate these, i.e. analogs of the theorem of total probability, various Bayes rules for the calculation of posterior density matrices, etc. The resulting calculus parallels the familiar 'classical' probability calculus and always retains the latter as a special case when all matrices are diagonal. Whereas the classical Bayesian methods maintain uncertainty about which model is 'best', the generalization maintains uncertainty about which unit direction has the largest variance. Surprisingly the bounds also generalize: as in the classical setting we bound the negative log likelihood of the data by the negative log likelihood of the MAP estimator.

Manfred K. Warmuth; Dima Kuzmin

2014-08-09T23:59:59.000Z

360

White noise approach to the low density limit of a quantum particle in a gas  

E-Print Network (OSTI)

The white noise approach to the investigation of the dynamics of a quantum particle interacting with a dilute and in general non-equilibrium gaseous environment in the low density limit is outlined. The low density limit is the kinetic Markovian regime when only pair collisions (i.e., collisions of the test particle with one particle of the gas at one time moment) contribute to the dynamics. In the white noise approach one first proves that the appropriate operators describing the gas converge in the sense of appropriate matrix elements to certain operators of quantum white noise. Then these white noise operators are used to derive quantum white noise and quantum stochastic equations describing the approximate dynamics of the total system consisting of the particle and the gas. The derivation is given ab initio, starting from the exact microscopic quantum dynamics. The limiting dynamics is described by a quantum stochastic equation driven by a quantum Poisson process. This equation then applied to the derivation of quantum Langevin equation and linear Boltzmann equation for the reduced density matrix of the test particle. The first part of the paper describes the approach which was developed by L. Accardi, I.V. Volovich and the author and uses the Fock-antiFock (or GNS) representation for the CCR algebra of the gas. The second part presents the approach to the derivation of the limiting equations directly in terms of the correlation functions, without use of the Fock-antiFock representation. This approach simplifies the derivation and allows to express the strength of the quantum number process directly in terms of the one-particle $S$-matrix.

Alexander Pechen

2006-07-19T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
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361

Stochastic thermodynamics of fluctuating density fields: Non-equilibrium free energy differences under coarse-graining  

SciTech Connect

We discuss the stochastic thermodynamics of systems that are described by a time-dependent density field, for example, simple liquids and colloidal suspensions. For a time-dependent change of external parameters, we show that the Jarzynski relation connecting work with the change of free energy holds if the time evolution of the density follows the Kawasaki-Dean equation. Specifically, we study the work distributions for the compression and expansion of a two-dimensional colloidal model suspension implementing a practical coarse-graining scheme of the microscopic particle positions. We demonstrate that even if coarse-grained dynamics and density functional do not match, the fluctuation relations for the work still hold albeit for a different, apparent, change of free energy.

Leonard, T.; Lander, B.; Seifert, U. [II. Institut für Theoretische Physik, Universität Stuttgart, Pfaffenwaldring 57, 70550 Stuttgart (Germany)] [II. Institut für Theoretische Physik, Universität Stuttgart, Pfaffenwaldring 57, 70550 Stuttgart (Germany); Speck, T. [Institut für Theoretische Physik II, Heinrich-Heine-Universität Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf (Germany)] [Institut für Theoretische Physik II, Heinrich-Heine-Universität Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf (Germany)

2013-11-28T23:59:59.000Z

362

High-Energy-Density Plasmas, Fluids  

NLE Websites -- All DOE Office Websites (Extended Search)

High-Energy-Density Plasmas, Fluids High-Energy-Density Plasmas, Fluids /science-innovation/_assets/images/icon-science.jpg High-Energy-Density Plasmas, Fluids National security depends on science and technology. The United States relies on Los Alamos National Laboratory for the best of both. No place on Earth pursues a broader array of world-class scientific endeavors. TRIDENT target chamber Sasi Palaniyappan, right, and Rahul Shah left inside a target chamber where the TRIDENT short pulse laser is aimed at a very thin diamond- foil target, a fraction of a micrometer thick. The laser delivers a power on target of 150 Terawatts focused into a 7 micrometer spot, yielding laser brilliance over 100 times more intense than needed to make the target electrons fully relativistic. These experiments test novel methods of producing intense

363

Neutron Matter from Low to High Density  

E-Print Network (OSTI)

Neutron matter is an intriguing nuclear system with multiple connections to other areas of physics. Considerable progress has been made over the last two decades in exploring the properties of pure neutron fluids. Here we begin by reviewing work done to explore the behavior of very low density neutron matter, which forms a strongly paired superfluid and is thus similar to cold Fermi atoms, though at energy scales differing by many orders of magnitude. We then increase the density, discussing work that ties the study of neutron matter with the determination of the properties of neutron-rich nuclei and neutron-star crusts. After this, we review the impact neutron matter at even higher densities has on the mass-radius relation of neutron stars, thereby making contact with astrophysical observations.

Gandolfi, Stefano; Carlson, J

2015-01-01T23:59:59.000Z

364

Hall viscosity, spin density, and torsion  

E-Print Network (OSTI)

We investigate the relationship between Hall viscosity, spin density and response to geometric torsion. For the most general effective action for relativistic gapped systems, the presence of non-universal terms implies that there is no relationship between torsion response and Hall viscosity. We also consider free relativistic and non-relativistic microscopic actions and again verify the existence of analogous non-universal couplings. Explicit examples demonstrate that torsion response is unrelated to both Hall viscosity and spin density. We also argue that relativistic gapped theories must have vanishing Hall viscosity in Lorentz invariant vacuums.

Geracie, Michael; Roberts, Matthew M

2014-01-01T23:59:59.000Z

365

Density Perturbations in the Ekpyrotic Scenario  

E-Print Network (OSTI)

We study the generation of density perturbations in the ekpyrotic scenario for the early universe, including gravitational backreaction. We expose interesting subtleties that apply to both inflationary and ekpyrotic models. Our analysis includes a detailed proposal of how the perturbations generated in a contracting phase may be matched across a `bounce' to those in an expanding hot big bang phase. For the physical conditions relevant to the ekpyrotic scenario, we re-obtain our earlier result of a nearly scale-invariant spectrum of energy density perturbations. We find that the perturbation amplitude is typically small, as desired to match observation.

Justin Khoury; Burt A. Ovrut; Paul J. Steinhardt; Neil Turok

2001-09-06T23:59:59.000Z

366

Josephson oscillations of charge density waves  

SciTech Connect

The formation of charge density waves in solids was originally proposed as a possible mechanism for superconductivity by Froehlich. Although the experimentally discovered materials with charge density waves (CDW)s are found to have finite resistivity as a result of impurity pinning, they nevertheless reveal many interesting features including motion which is analogous to a resistively shunted Josephson junction of superconductors. The noise spectrum of CDW systems is reviewed with particular emphasis on interactions with normal as well as magnetic impurities. Future prospects for observing an amplitude variation of the noise signals induced by a magnetic field are proposed.

Ruvalds, J.; Tua, P.F.

1985-01-01T23:59:59.000Z

367

Low density, microcellular foams, preparation, and articles  

DOE Patents (OSTI)

A microcellular low-density foam of poly(4-methyl-1-pentene) particularly useful for forming targets for inertial confinement fusion has been developed. Articles made from the foam have been machined to tolerances of 0.0001 inch, although the densities of the fragile foam are low (about 10 to about 100 mg/cc) and the cell sizes are small (about 10 to about 30 ..mu..m). Methods for forming the foam and articles are given. The yield strength of the foam of the invention is higher than was obtained in other structures of this same material.

Young, A.T.

1982-03-03T23:59:59.000Z

368

Energy and Momentum Density in Field Theory  

Science Journals Connector (OSTI)

It is shown that the energy density commutator condition in its simplest form is valid for interacting spin 0, ½, 1 field systems, but not for higher spin fields. The action principle is extended, for this purpose, to arbitrary coordinate frames. There is a discussion of four categories of fields and some explicit consideration of spin 32 as the simplest example that gives additional terms in the energy density commutator. As the fundamental equation of relativistic quantum field theory, the commutator condition makes explicit the greater physical complexity of higher spin fields.

Julian Schwinger

1963-04-15T23:59:59.000Z

369

Interfacial Ionic Liquids: Connecting Static and Dynamic Structures  

E-Print Network (OSTI)

It is well-known that room temperature ionic liquids (RTILs) often adopt a charge-separated layered structure, i.e., with alternating cation- and anion-rich layers, at electrified interfaces. However, the dynamic response of the layered structure to temporal variations in applied potential is not well understood. We used in situ, real-time X-ray reflectivity (XR) to study the potential-dependent electric double layer (EDL) structure of an imidazolium-based RTIL on charged epitaxial graphene during potential cycling as a function of temperature. The results suggest that the graphene-RTIL interfacial structure is bistable in which the EDL structure at any intermediate potential can be described by the combination of two extreme-potential structures whose proportions vary depending on the polarity and magnitude of the applied potential. This picture is supported by the EDL structures obtained by fully atomistic molecular dynamics (MD) simulations at various static potentials. The potential-driven transition between the two structures is characterized by an increasing width but with an approximately fixed hysteresis magnitude as a function of temperature. The results are consistent with the coexistence of distinct anion and cation adsorbed structures separated by an energy barrier (~0.15 eV).

Ahmet Uysal; Hua Zhou; Guang Feng; Sang Soo Lee; Song Li; Peter T. Cummings; Pasquale F. Fulvio; Sheng Dai; John K. McDonough; Yury Gogotsi; Paul Fenter

2014-12-06T23:59:59.000Z

370

Time Dependent Density Functional Theory Application to Extended Systems  

E-Print Network (OSTI)

Time Dependent Density Functional Theory Application to Extended Systems Francesco Sottile Facility (ETSF) Donostia, 25 July 2007 Time Dependent Density Functional Theory Francesco Sottile #12 Density Functional Theory Francesco Sottile #12;Linear Periodic systems ALDA The Quest for the Holy

Botti, Silvana

371

Mechanical constraints enhance electrical energy densities of soft dielectrics  

E-Print Network (OSTI)

Mechanical constraints enhance electrical energy densities of soft dielectrics Lin Zhang, Qiming, the dielectric will breakdown electrically. The breakdown limits the electrical energy density of the dielectric electric fields and thus increase their electrical energy densities. The mechanical constraints suppress

Ferrari, Silvia

372

High-power-density spot cooling using bulk thermoelectrics  

E-Print Network (OSTI)

3D electrothermal model, the cooling power densities of themax , and increasing the cooling power densities 2–24 times.the advantages of high cooling power densities and is less

Zhang, Y; Shakouri, A; Zeng, G H

2004-01-01T23:59:59.000Z

373

neutron density. The neutron density (nn) of the source was modeled by solving the simul-  

E-Print Network (OSTI)

neutron density. The neutron density (nn) of the source was modeled by solving the simul- taneousT is the thermal neutron velocity, l is the decay constant, Ns is the s-process abun- dance, bs� is the maxwellian-averaged neutron capture cross-section, and t0 is the average neutron exposure (21). The branching decay of 186Re

West, Stuart

374

On the Determination of the Mean Cosmic Matter Density and the Amplitude of Density Fluctuations  

E-Print Network (OSTI)

The cosmological implications from a new estimate of the local X-ray galaxy cluster abundance are summarized. The results are then compared to independent observations. It is suggested that `low' values for the mean cosmic matter density and the amplitude of mass density fluctuations currently do not appear unreasonable observationally.

Thomas H. Reiprich

2002-07-02T23:59:59.000Z

375

SELECTED RECENT PUBLICATIONS: Nanoindentation of Silicon Nitride: A Multi-million Atom Molecular Dynamics Study, P.  

E-Print Network (OSTI)

, and G. Z. Voyiadjis, Phys. Rev. Lett. 87, 086104 (2001). · Linear-scaling Density-functional-theory). · Hybrid Finite-element/Molecular-dynamics/Electronic-density-functional Approach to Materials Simulations). SELECTED BOOKS: · High Performance Computing and its Applications in the Physical Sciences, (1993), World

Southern California, University of

376

Dynamic Adaptation of Joint Transmission Power and Contention Window in VANET  

E-Print Network (OSTI)

of transmission power is crucial. We propose to decrease the transmission power for high vehicle density or high penetration ratio and increase the transmission power for lower vehicle density or penetration ratioDynamic Adaptation of Joint Transmission Power and Contention Window in VANET 1 Danda B. Rawat, 2

Weigle, Michele

377

The impact of demographic dynamics on economic development, poverty and inequality in Mozambique  

E-Print Network (OSTI)

hand and the potential to reap the benefits of a demographic gift and higher population density to reduce Africa's high fertility levels (beyond current initiatives). In a paper on population dynamics to be much smaller and partly off-set by benefits of rising population density and urbanization along

Krivobokova, Tatyana

378

Novel and Optimized Materials Phases for High Energy Density...  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Novel and Optimized Materials Phases for High Energy Density Batteries Novel and Optimized Materials Phases for High Energy Density Batteries 2013 DOE Hydrogen and Fuel Cells...

379

TEMPO-based Catholyte for High Energy Density Nonaqueous Redox...  

NLE Websites -- All DOE Office Websites (Extended Search)

TEMPO-based Catholyte for High Energy Density Nonaqueous Redox Flow Batteries. TEMPO-based Catholyte for High Energy Density Nonaqueous Redox Flow Batteries. Abstract: We will...

380

Engineering Density of States of Earth Abundant Semiconductors...  

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

Density of States of Earth Abundant Semiconductors for Enhanced Thermoelectric Power Factor Engineering Density of States of Earth Abundant Semiconductors for Enhanced...

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


381

High Energy Density Laboratory Plasmas Program | National Nuclear...  

National Nuclear Security Administration (NNSA)

Photo Gallery Jobs Apply for Our Jobs Our Jobs Working at NNSA Blog Home High Energy Density Laboratory Plasmas Program High Energy Density Laboratory Plasmas Program...

382

Density Functional Theory Approach to Nuclear Fission  

E-Print Network (OSTI)

The Skyrme nuclear energy density functional theory (DFT) is used to model neutron-induced fission in actinides. This paper focuses on the numerical implementation of the theory. In particular, it reports recent advances in DFT code development on leadership class computers, and presents a detailed analysis of the numerical accuracy of DFT solvers for near-scission calculations.

N. Schunck

2013-01-20T23:59:59.000Z

383

Modern applications of covariant density functional theory  

E-Print Network (OSTI)

Modern applications of Covariant Density Functional Theory (CDFT) are discussed. First we show a systematic investigation of fission barriers in actinide nuclei within constraint relativistic mean field theory allowing for triaxial deformations. In the second part we discuss a microscopic theory of quantum phase transitions (QPT) based on the relativistic generator coordinate method.

P. Ring; H. Abusara; A. V. Afanasjev; G. A. Lalazissis; T. Niksic; D. Vretenar

2011-09-19T23:59:59.000Z

384

Thermal conductivity of low density carbon aerogels  

Science Journals Connector (OSTI)

Carbon aerogels with densities ranging from 0.182 to 0.052 g/cm3, pore sizes ranging from 88 to 227 nm, and particle diameters ranging from 20 to 13 nm were prepared. Thermal conductivity measurements by laser fl...

Junzong Feng; Jian Feng; Changrui Zhang

2012-10-01T23:59:59.000Z

385

Estimating density of Florida Key deer  

E-Print Network (OSTI)

for this species since 1968; however, a need to evaluate the precision of existing and alternative survey methods (i.e., road counts, mark-recapture, infrared-triggered cameras [ITC]) was desired by USFWS. I evaluated density estimates from unbaited ITCs and road...

Roberts, Clay Walton

2006-08-16T23:59:59.000Z

386

Drawing Electron Density Maps Tutorial : J. Reibenspies  

E-Print Network (OSTI)

file Choose the difference map #12;Step 2 · If necessary generate full molecule in XSEED or XP shift key to pan) #12;Step 4 · All ball and stick plot to spice it up ZOOMED #12;Step 5 · Save screen the electron density in the macocyclic void in order to understand the disorder #12;Step one · In the INS

Meagher, Mary

387

Master's Thesis Density Functional Theory for  

E-Print Network (OSTI)

of the information found during my work. v #12;vi #12;Contents Abstract #12;Abstract This thesis presents a number of results for basic quantum mechanical models intended to be used in the development of density functional theory for systems with edges. Following previous work

Armiento, Rickard

388

Dynamical Friction on extended perturbers  

E-Print Network (OSTI)

Following a wave-mechanical treatment we calculate the drag force exerted by an infinite homogeneous background of stars on a perturber as this makes its way through the system. We recover Chandrasekhar's classical dynamical friction (DF) law with a modified Coulomb logarithm. We take into account a range of models that encompasses all plausible density distributions for satellite galaxies by considering the DF exerted on a Plummer sphere and a perturber having a Hernquist profile. It is shown that the shape of the perturber affects only the exact form of the Coulomb logarithm. The latter converges on small scales, because encounters of the test and field stars with impact parameters less than the size of the massive perturber become inefficient. We confirm this way earlier results based on the impulse approximation of small angle scatterings.

O. Esquivel; B. Fuchs

2008-04-01T23:59:59.000Z

389

Energy-Density Relation for Nuclear Matter  

Science Journals Connector (OSTI)

In most previous calculations of nuclear matter the energy has been calculated only at the equilibrium density, which density has been determined by a minimum condition. In the present paper the author's theory of nuclear matter is applied to a study of the complete energy-density relation of nuclear matter, in the neighborhood of the equilibrium density. The emphasis here is not upon duplicating the accepted value for the equilibrium binding energy, but rather upon a study of the leading (diagonal) contribution of the quasi-particle interaction term g1(k1k2|k3k4), which is the matrix element of a reaction matrix G1. It is shown that g1(k1k2|k1k2) must be evaluated partly by using observed nucleon-nucleon scattering phase shifts and partly by calculating the close-in behavior of the two-nucleon wave function, and that this second part receives a large contribution from the deuteron state. Curves are given for the dependence of g1(k1k2|k1k2) on the density and the center-of-mass momentum. It is also shown that g1(k1k2|k1k2) is sensitive to the size of the nucleon repulsive core, but not upon the character of the attraction, when agreement with scattering data has first been achieved. Finally, a comparison of g1(k1k2|k1k2) with the prediction of first-order perturbation theory is made.

Franz Mohling

1962-11-01T23:59:59.000Z

390

Essays in dynamic contracting  

E-Print Network (OSTI)

This thesis examines three models of dynamic contracting. The first model is a model of dynamic moral hazard with partially persistent states, and the second model considers relational contracts when the states are partially ...

Kwon, Suehyun

2012-01-01T23:59:59.000Z

391

Collective dynamics at high wave vector in the glass-forming liquid Ca 0.4 K 0.6 ( NO 3 ) 1.4  

Science Journals Connector (OSTI)

The nature of the phonons at high wave vectors (0.2dynamics (MD) simulations. The MD simulations have been performed with a previously proposed polarizable model for the nitrate anion [M. C. C. Ribeiro Phys. Rev. B 61 3297 (2000)]. Time correlation functions of mass and charge current fluctuations have been calculated in order to obtain the spectra of the acoustic and the optic modes respectively both the longitudinal and the transverse ones (LA TA LO and TO). Phonon dispersion curves ?(k) and the damping ?(k) of the LA modes are shown to oscillate out of phase with the static structure factor S(k) in a wide range of wave vectors. Corresponding dynamic structure factors S(k ?) are calculated as k-dependent ?-constant cuts of the LA spectra. It is shown that S(k ?) oscillates in phase with S(k) for low energy modes. A similar analysis is applied to the LO spectra the corresponding dynamic structure factor following the charge static structure factor S q (k).

Mauro C. C. Ribeiro

2001-01-01T23:59:59.000Z

392

Intramolecular and nonlinear dynamics  

SciTech Connect

Research in this program focuses on three interconnected areas. The first involves the study of intramolecular dynamics, particularly of highly excited systems. The second area involves the use of nonlinear dynamics as a tool for the study of molecular dynamics and complex kinetics. The third area is the study of the classical/quantum correspondence for highly excited systems, particularly systems exhibiting classical chaos.

Davis, M.J. [Argonne National Laboratory, IL (United States)

1993-12-01T23:59:59.000Z

393

The problem of the universal density functional and the density matrix functional theory  

SciTech Connect

The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two statements: (i) the mathematically rigorous Hohenberg-Kohn lemma, which demonstrates that the same ground-state density cannot correspond to two different potentials of an external field, and (ii) the hypothesis of the existence of the universal density functional. Based on the obtained explicit expression for the nonrel-ativistic particle energy in a local external field, we prove that the energy of the system of more than two non-interacting electrons cannot be a functional of the inhomogeneous density. This result is generalized to the system of interacting electrons. It means that the Hohenberg-Kohn lemma cannot provide justification of the universal density functional for fermions. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect. In the framework of the density matrix functional theory, the hypothesis of the existence of the universal density matrix functional corresponds to the cases of noninteracting particles and to interaction in the Hartree-Fock approximation.

Bobrov, V. B., E-mail: vic5907@mail.ru; Trigger, S. A., E-mail: satron@mail.ru [Russian Academy of Sciences, Joint Institute for High Temperatures (Russian Federation)

2013-04-15T23:59:59.000Z

394

Maturation of high-density lipoproteins  

Science Journals Connector (OSTI)

...equilibration with the protein backbone positions...750 ns as an NPT ensemble maintaining particle...partitioned by the proteins in a highly symmetrical...variance with the disordered form of the mature...size and shape, protein helicity, as well...dynamic and rather disordered, features that...

2009-01-01T23:59:59.000Z

395

Density Functional Theory (DFT) Rob Parrish  

E-Print Network (OSTI)

: ­ Nuclear-electron attraction (exact) ­ Classical Coulomb electron repulsion (exact) ­ Dynamical correlation ­ Nondynamical correlation ­ Dispersion 8 Dealbreaker! (Almost) #12;Breakthrough: The Kohn-Sham Witchcraft) Center Nucleus (k=3, naïve) Plots are of nuclear weights, wn. Black stars represent nuclear positions. 16

Sherrill, David

396

Dynamic Simulation of DFIG Wind Turbines on FPGA Boards  

E-Print Network (OSTI)

Dynamic Simulation of DFIG Wind Turbines on FPGA Boards Hao Chen, Student Member, IEEE, Song Sun is a friction coefficient. The wind turbine model is based on the relation between the upstream wind speed V w + 1 where p is the air density; Rw is the wind turbine radius; cp (A, (3) is the performance

Zambreno, Joseph A.

397

COMPUTATIONAL FLUID DYNAMICS MODELING OF SOLID OXIDE FUEL CELLS  

E-Print Network (OSTI)

COMPUTATIONAL FLUID DYNAMICS MODELING OF SOLID OXIDE FUEL CELLS Ugur Pasaogullari and Chao-dimensional model has been developed to simulate solid oxide fuel cells (SOFC). The model fully couples current density operation. INTRODUCTION Solid oxide fuel cells (SOFC) are among possible candidates

398

Hydrogen density of states and defects densities in a-Si:H  

SciTech Connect

The properties of hydrogenated amorphous silicon (a-Si:H) and its devices depend fundamentally on the density of states (DOS) in the gap due to dangling bonds. It is generally believed that the density of dangling bonds is controlled by a chemical equilibrium with the weak Si-Si bonds which form the localized valence band tail states. Further details are given of a unified model of the hydrogen density of states and defect pool of a-Si:H. The model is compared to other defect models and extended to describe a-Si alloys and the creation of valence band tail states during growth.

Deane, S.C.; Powell, M.J. [Philips Research Labs., Redhill, Surrey (United Kingdom); Robertson, J. [Cambridge Univ. (United Kingdom). Engineering Dept.

1996-12-31T23:59:59.000Z

399

Lattice dynamics of GaN: Effects of 3d electrons  

Science Journals Connector (OSTI)

We perform first-principles calculations of structural, dielectric, and lattice-dynamical properties of cubic GaN. The equilibrium structure is obtained using the plane-wave pseudopotential approach within the density-functional theory and local-density approximation. The dielectric and vibrational properties are computed within the density-functional perturbation theory. The effect of the Ga 3d electrons is treated by taking into account the nonlinear core corrections for the exchange and correlation energy. The importance of 3d electrons for the bonding strength is determined, and their influence on the dielectric and dynamical properties of GaN is analyzed and discussed.

K. Karch; F. Bechstedt; T. Pletl

1997-08-15T23:59:59.000Z

400

Radiation in molecular dynamic simulations  

SciTech Connect

Hot dense radiative (HDR) plasmas common to Inertial Confinement Fusion (ICF) and stellar interiors have high temperature (a few hundred eV to tens of keV), high density (tens to hundreds of g/cc) and high pressure (hundreds of Megabars to thousands of Gigabars). Typically, such plasmas undergo collisional, radiative, atomic and possibly thermonuclear processes. In order to describe HDR plasmas, computational physicists in ICF and astrophysics use atomic-scale microphysical models implemented in various simulation codes. Experimental validation of the models used to describe HDR plasmas are difficult to perform. Direct Numerical Simulation (DNS) of the many-body interactions of plasmas is a promising approach to model validation but, previous work either relies on the collisionless approximation or ignores radiation. We present a new numerical simulation technique to address a currently unsolved problem: the extension of molecular dynamics to collisional plasmas including emission and absorption of radiation. The new technique passes a key test: it relaxes to a blackbody spectrum for a plasma in local thermodynamic equilibrium. This new tool also provides a method for assessing the accuracy of energy and momentum exchange models in hot dense plasmas. As an example, we simulate the evolution of non-equilibrium electron, ion, and radiation temperatures for a hydrogen plasma using the new molecular dynamics simulation capability.

Glosli, J; Graziani, F; More, R; Murillo, M; Streitz, F; Surh, M

2008-10-13T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


401

Overlap population density as an index of bond strength  

E-Print Network (OSTI)

be eliminated. This is done by carrying out an orthogonal transformdtion on b, witn a known matrix U, viz. D = UAU' (10) Next~ M is constructed vis, the equation: M=V'D 'U (11) M transforms b to the unit matrix X: (12) Since: I ~1 MdM = U 'D PhU 'D U... on molecules of the same chemical i'amily as those under study, viz, R2-NN02, D. Thermal Decomposition of Nitramides Although estimates of the energies of bonds other than N-N, B?G. Gowcnlock, P. Jones and J. R. Majer~ Trans. Faraday Soc. ~7 23 (1981) RE...

Gallagher, Michael James

2012-06-07T23:59:59.000Z

402

Global coherence of dust density waves  

SciTech Connect

The coherence of self-excited three-dimensional dust density waves has been experimentally investigated by comparing global and local wave properties. For that purpose, three-dimensional dust clouds have been confined in a radio frequency plasma with thermophoretic levitation. Global wave properties have been measured from the line-of-sight integrated dust density obtained from homogenous light extinction measurements. Local wave properties have been obtained from thin, two-dimensional illuminated laser slices of the cloud. By correlating the simultaneous global and local wave properties, the spatial coherence of the waves has been determined. We find that linear waves with small amplitudes tend to be fragmented, featuring an incoherent wave field. Strongly non-linear waves with large amplitudes, however, feature a strong spatial coherence throughout the dust cloud, indicating a high level of synchronization.

Killer, Carsten; Melzer, André [Institut für Physik, Ernst-Moritz-Arndt-Universität Greifswald, 17489 Greifswald (Germany)

2014-06-15T23:59:59.000Z

403

Ultra-high density diffraction grating  

SciTech Connect

A diffraction grating structure having ultra-high density of grooves comprises an echellette substrate having periodically repeating recessed features, and a multi-layer stack of materials disposed on the echellette substrate. The surface of the diffraction grating is planarized, such that layers of the multi-layer stack form a plurality of lines disposed on the planarized surface of the structure in a periodical fashion, wherein lines having a first property alternate with lines having a dissimilar property on the surface of the substrate. For example, in one embodiment, lines comprising high-Z and low-Z materials alternate on the planarized surface providing a structure that is suitable as a diffraction grating for EUV and soft X-rays. In some embodiments, line density of between about 10,000 lines/mm to about 100,000 lines/mm is provided.

Padmore, Howard A.; Voronov, Dmytro L.; Cambie, Rossana; Yashchuk, Valeriy V.; Gullikson, Eric M.

2012-12-11T23:59:59.000Z

404

The string of variable density: Further results  

Science Journals Connector (OSTI)

We analyze the problem of calculating the solutions and the spectrum of a string with arbitrary density and fixed ends. We build a perturbative scheme which uses a basis of WKB-type functions and obtain explicit expressions for the eigenvalues and eigenfunctions of the string. Using this approach we show that it is possible to derive the asymptotic (high energy) behavior of the string, obtaining explicit expressions for the first three coefficients (the first two can also be obtained with the WKB method). Finally, using an iterative approach we also obtain analytical expressions for the low energy behavior of the eigenvalues and eigenfunctions of a string with rapidly oscillating density, recovering (in a simpler way) results in the literature.

Paolo Amore

2011-01-01T23:59:59.000Z

405

The string of variable density: further results  

E-Print Network (OSTI)

We analyze the problem of calculating the solutions and the spectrum of a string with arbitrary density and fixed ends. We build a perturbative scheme which uses a basis of WKB-type functions and obtain explicit expressions for the eigenvalues and eigenfunctions of the string. Using this approach we show that it is possible to derive the asymptotic (high energy) behavior of the string, obtaining explicit expressions for the first three coefficients (the first two can also be obtained with the WKB method). Finally using an iterative approach we also obtain analytical expressions for the low energy behavior of the eigenvalues and eigenfunctions of a string with rapidly oscillating density, recovering (in a simpler way) results in the literature.

Paolo Amore

2010-10-24T23:59:59.000Z

406

DENSITY FUNCTIONAL THEORY OF NORMAL AND SUPERCONDUCTING ELECTRON LIQUIDS: EXPLICIT  

E-Print Network (OSTI)

DENSITY FUNCTIONAL THEORY OF NORMAL AND SUPERCONDUCTING ELECTRON LIQUIDS: EXPLICIT FUNCTIONALS VIAÃ?th University Nathan, Queensland 4111, Australia Abstract The basic idea of density functional theory is to map potential which is a functional of the density. The central task of density functional theory is to #12;nd

Gross, E.K.U.

407

ELECTRON DENSITY FLUCTUATIONS AND FLUCTUATION-INDUCED TRANSPORT  

NLE Websites -- All DOE Office Websites (Extended Search)

. . . . . . . . . . . . . . . . . 109 6 Fluctuations and Fluctuation-Induced Particle Transport 110 6.1 Electron Density Fluctuations . . . . . . . . . . . . . . . . . . . . . . ....

408

Effect of crude palm oil as plasticiser on the mechanical and morphology properties of low density polyethylene blown film  

Science Journals Connector (OSTI)

This paper presents a study on the mechanical and morphology properties of low density polyethylene (LDPE) blown film modified with crude palm oil (CPO). The effect of the crude palm oil as plasticiser on LDPE matrix has been studied. The LDPE were compounded with 1%, 3% and 5% of crude palm oil in a co-rotating twin screw extruder and pelletised. The blends were processed using blow thin film machine. The results on tensile properties were showed the gradual enhanced the elongation at break about 79% to 90% in machine direction (MD) and transverse direction (TD) and gradually decreased the tensile strength about 9%. The rupture properties of LDPE modified with CPO showed the decrement pattern due to the plastisticisation effect. The fracture mechanism of modified LDPE was also investigated from scanning electron microscope micrographs which clearly indicated the orientation strengthening consistently with the result in mechanical properties. From Fourier transmission infra-red (FTIR) spectras, the presence of CPO showed the addition peak in 1,745 to 1,747 cm?1 region indicated the physical interaction between molecular of polyolefins and CPO. These observations have important implication as an alternative environmental friendly plasticiser based from renewable resources for polymeric materials.

Emiliana Rose Jusoh; Mohd Halim Shah Ismail; Luqman Chuah Abdullah; Robiah Yunus; Wan Aizan Wan Abdul Rahman

2013-01-01T23:59:59.000Z

409

Energy-momentum Density of Gravitational Waves  

E-Print Network (OSTI)

In this paper, we elaborate the problem of energy-momentum in general relativity by energy-momentum prescriptions theory. Our aim is to calculate energy and momentum densities for the general form of gravitational waves. In this connection, we have extended the previous works by using the prescriptions of Bergmann and Tolman. It is shown that they are finite and reasonable. In addition, using Tolman prescription, exactly, leads to same results that have been obtained by Einstein and Papapetrou prescriptions.

Amir M. Abbassi; Saeed Mirshekari

2014-11-29T23:59:59.000Z

410

Density matrix minimization with $\\ell_1$ regularization  

E-Print Network (OSTI)

We propose a convex variational principle to find sparse representation of low-lying eigenspace of symmetric matrices. In the context of electronic structure calculation, this corresponds to a sparse density matrix minimization algorithm with $\\ell_1$ regularization. The minimization problem can be efficiently solved by a split Bergman iteration type algorithm. We further prove that from any initial condition, the algorithm converges to a minimizer of the variational principle.

Rongjie Lai; Jianfeng Lu; Stanley Osher

2014-03-06T23:59:59.000Z

411

Density waves in a transverse electric field  

Science Journals Connector (OSTI)

In a quasi-one-dimensional conductor with an open Fermi surface, a charge- or a spin-density-wave phase can be destroyed by an electric field perpendicular to the direction of high conductivity. This mechanism, due to the breakdown of electron-hole symmetry, is very similar to the orbital destruction of superconductivity by a magnetic field, due to time-reversal symmetry.

Gilles Montambaux

1996-12-15T23:59:59.000Z

412

Energy-Momentum Density of Gravitational Waves  

E-Print Network (OSTI)

In this paper, we elaborate the problem of energy-momentum in general relativity by energy-momentum prescriptions theory. Our aim is to calculate energy and momentum densities for the general form of gravitational waves. In this connection, we have extended the previous works by using the prescriptions of Bergmann and Tolman. It is shown that they are finite and reasonable. In addition, using Tolman prescription, exactly, leads to same results that have been obtained by Einstein and Papapetrou prescriptions.

Amir M. Abbassi; Saeed Mirshekari

2009-08-03T23:59:59.000Z

413

3 - Mobile Robot Dynamics  

Science Journals Connector (OSTI)

Mobile robot dynamics is a challenging field on its own, especially due to the variety of the imposed constraints. Delicate stability and control problems that have very often to be faced are due to longitudinal or lateral slip, and to the features of the ground (roughness, etc.). This chapter has the following objectives: (i) to present the general dynamic modeling concepts and techniques of robots, (ii) to study the Newton–Euler and Lagrange dynamic models of differential-drive mobile robots, (iii) to study the dynamics of differential-drive mobile robots with longitudinal and lateral slip, (iv) to derive a dynamic model of car-like wheeled mobile robots, (v) to derive a dynamic model of three-wheel omnidirectional robots, and (vi) to derive a dynamic model of four-wheel mecanum omnidirectional robots.

Spyros G. Tzafestas

2014-01-01T23:59:59.000Z

414

AVESTAR® - Dynamic Modeling  

NLE Websites -- All DOE Office Websites (Extended Search)

Dynamic Modeling Dynamic Modeling The AVESTAR team is pursuing research on the dynamic modeling and simulation of advanced energy systems ranging from power plants to power grids. Dynamic models provide a continuous view of energy systems in action by calculating their transient behavior over time. Plant-wide Models For power plants, dynamic models are used to analyze a wide variety of operating scenarios, including normal base load operation, startup, shutdown, feedstock switchovers, cycling, and load-following. Dynamic process and control models are also essential for analyzing plant responses to setpoint changes and disturbances, as well as malfunctions and abnormal situations. Other applications of plant-wide dynamic models include controllability and operational flexibility analyses, environmental studies, safety evaluations, and risk mitigation.

415

High Energy Density Utracapacitors: Low-Cost, High Energy and Power Density, Nanotube-Enhanced Ultracapacitors  

SciTech Connect

Broad Funding Opportunity Announcement Project: FastCAP is improving the performance of an ultracapacitor—a battery-like electronic device that can complement, and possibly even replace, an HEV or EV battery pack. Ultracapacitors have many advantages over conventional batteries, including long lifespans (over 1 million cycles, as compared to 10,000 for conventional batteries) and better durability. Ultracapacitors also charge more quickly than conventional batteries, and they release energy more quickly. However, ultracapacitors have fallen short of batteries in one key metric: energy density—high energy density means more energy storage. FastCAP is redesigning the ultracapacitor’s internal structure to increase its energy density. Ultracapacitors traditionally use electrodes made of irregularly shaped, porous carbon. FastCAP’s ultracapacitors are made of tiny, aligned carbon nanotubes. The nanotubes provide a regular path for ions moving in and out of the ultracapacitor’s electrode, increasing the overall efficiency and energy density of the device.

None

2010-04-01T23:59:59.000Z

416

The string of variable density: Further results  

SciTech Connect

We analyze the problem of calculating the solutions and the spectrum of a string with arbitrary density and fixed ends. We build a perturbative scheme which uses a basis of WKB-type functions and obtain explicit expressions for the eigenvalues and eigenfunctions of the string. Using this approach we show that it is possible to derive the asymptotic (high energy) behavior of the string, obtaining explicit expressions for the first three coefficients (the first two can also be obtained with the WKB method). Finally, using an iterative approach we also obtain analytical expressions for the low energy behavior of the eigenvalues and eigenfunctions of a string with rapidly oscillating density, recovering (in a simpler way) results in the literature. - Highlights: > We devise a perturbative approach to finding the modes of a string with arbitrary density. > We obtain explicitly the first three coefficients of the asymptotic high energy expansion. > We apply our findings to a series of examples, obtaining both analytical and numerical results.

Amore, Paolo, E-mail: paolo.amore@gmail.com

2011-09-15T23:59:59.000Z

417

Dynamical friction in modified Newtonian dynamics  

E-Print Network (OSTI)

We have tested a previous analytical estimate of the dynamical friction timescale in Modified Newtonian Dynamics (MOND) with fully non-linear N-body simulations. The simulations confirm that the dynamical friction timescale is significantly shorter in MOND than in equivalent Newtonian systems, i.e. systems with the same phase-space distribution of baryons and additional dark matter. An apparent conflict between this result and the long timescales determined for bars to slow and mergers to be completed in previous N-body simulations of MOND systems is explained. The confirmation of the short dynamical-friction timescale in MOND underlines the challenge that the Fornax dwarf spheroidal poses to the viability of MOND.

C. Nipoti; L. Ciotti; J. Binney; P. Londrillo

2008-02-08T23:59:59.000Z

418

HIGH-DENSITY MOLECULAR GAS PROPERTIES OF THE STARBURST GALAXY NGC 1614 REVEALED WITH ALMA  

SciTech Connect

We present the results of HCN/HCO{sup +}/HNC J = 4-3 transition line observations of the nearby starburst galaxy NGC 1614, obtained with ALMA Cycle 0. We find that high density molecular gas traced with these lines shows a velocity structure such that the northern (southern) side of the nucleus is redshifted (blueshifted) with respect to the nuclear velocity of this galaxy. The redshifted and blueshifted emission peaks are offset by {approx}0.''6 at the northern and southern sides of the nucleus, respectively. At these offset positions, observations at infrared >3 {mu}m indicate the presence of active dusty starbursts, supporting the picture that high-density molecular gas is the site of active starbursts. The enclosed dynamical mass within the central {approx}2'' in radius, derived from the dynamics of the high-density molecular gas, is {approx}10{sup 9} M{sub Sun }, which is similar to previous estimates. Finally, the HCN emission is weaker than HCO{sup +} but stronger than HNC for J = 4-3 for all starburst regions of NGC 1614, as seen for J = 1-0 transition lines in starburst-dominated galaxies.

Imanishi, Masatoshi [Subaru Telescope, 650 North A'ohoku Place, Hilo, HI 96720 (United States); Nakanishi, Kouichiro, E-mail: masa.imanishi@nao.ac.jp [Joint ALMA Observatory, Alonso de Cordova 3107, Vitacura 763-0355, Santiago (Chile)

2013-09-15T23:59:59.000Z

419

Design for a Longitudinal Density Monitor for the LHC  

SciTech Connect

Synchrotron radiation is currently used on the LHC for beam imaging and for monitoring the proton population in the 3 microsecond abort gap. In addition to these existing detectors, a study has been initiated to provide longitudinal density profiles of the LHC beams with a high dynamic range and a 50ps time resolution. This would allow for the precise measurement both of the bunch shape and the number of particles in the bunch tail or drifting into ghost bunches. A solution is proposed based on counting synchrotron light photons with two fast avalanche photo-diodes (APD) operated in Geiger mode. One is free-running but heavily attenuated and can be used to measure the core of the bunch. The other is much more sensitive, for measurement of the bunch tails, but must be gated off during the passage of the bunch to prevent the detector from being swamped. An algorithm is then applied to combine the two measurements and correct for the detector dead-time, afterpulsing and pile-up effects. Initial results from laboratory testing of this system are described here.

Jeff, Adam; /CERN; Bart Pedersen, Stephane; /CERN; Boccardi, Andrea; /CERN; Bravin, Enrico; /CERN; Lefevre, Thibaut; /CERN; Rabiller, Aurelie; /CERN; Roncarolo, Federico; /CERN; Fisher, Alan; /SLAC; Welsch, Carsten; /Liverpool U.

2012-07-13T23:59:59.000Z

420

Material dynamics under extreme conditions of pressure and strain rate  

SciTech Connect

Solid state experiments at extreme pressures (10-100 GPa) and strain rates ({approx}10{sup 6}-10{sup 8}s{sup -1}) are being developed on high-energy laser facilities, and offer the possibility for exploring new regimes of materials science. These extreme solid-state conditions can be accessed with either shock loading or with a quasi-isentropic ramped pressure drive. Velocity interferometer measurements establish the high pressure conditions. Constitutive models for solid-state strength under these conditions are tested by comparing 2D continuum simulations with experiments measuring perturbation growth due to the Rayleigh-Taylor instability in solid-state samples. Lattice compression, phase, and temperature are deduced from extended x-ray absorption fine structure (EXAFS) measurements, from which the shock-induced {alpha}-{omega} phase transition in Ti and the {alpha}-{var_epsilon} phase transition in Fe are inferred to occur on sub-nanosec time scales. Time resolved lattice response and phase can also be measured with dynamic x-ray diffraction measurements, where the elastic-plastic (1D-3D) lattice relaxation in shocked Cu is shown to occur promptly (< 1 ns). Subsequent large-scale molecular dynamics (MD) simulations elucidate the microscopic dynamics that underlie the 3D lattice relaxation. Deformation mechanisms are identified by examining the residual microstructure in recovered samples. The slip-twinning threshold in single-crystal Cu shocked along the [001] direction is shown to occur at shock strengths of {approx}20 GPa, whereas the corresponding transition for Cu shocked along the [134] direction occurs at higher shock strengths. This slip-twinning threshold also depends on the stacking fault energy (SFE), being lower for low SFE materials. Designs have been developed for achieving much higher pressures, P > 1000 GPa, in the solid state on the National Ignition Facility (NIF) laser.

Remington, B A; Allen, P; Bringa, E; Hawreliak, J; Ho, D; Lorenz, K T; Lorenzana, H; Meyers, M A; Pollaine, S W; Rosolankova, K; Sadik, B; Schneider, M S; Swift, D; Wark, J; Yaakobi, B

2005-09-06T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


421

Molecular dynamics studies of the size and temperature dependence of the kinetics of freezing of Fe nanoparticles  

SciTech Connect

Molecular dynamics (MD) computer simulations have been carried out and a novel modified technique of Voronoi polyhedra has been performed to identify solid-like particles in a molten nanoparticle. This technique works quite well in analyzing the effects of particle size on nucleation rates of iron nanoparticles in the temperature range of 750–1160 K. Nanoparticles with 1436 and 2133 Fe atoms have been examined and the results are compared with those obtained earlier with Fe{sub 331} nanoparticles. Nucleation rates for freezing obtained from MD simulations for Fe{sub 2133} vary from 8.8×10{sup 34} m{sup 3}/s to 4.1×10{sup 35} m{sup 3}/s at over a temperature range from 1160 K to 900 K, Rates for. Fe{sub 1436} and Fe{sub 331} are somewhat higher. Nucleation rates increase as supercooling deepens until the viscosity of the liquid increases sharply enough to slow down the rate. Bt applying classical nucleation theory, the interfacial free energy between solid and liquid cab be estimated From this and other thermodynamic information can be derived a theoretical expression for the size-dependence of the heat of fusion of nanoparticles. Results agreed quite well with those observed in our MD observations. An earlier expression in the literature for this size-dependence was shown to be incorrect. The size dependence of melting point is discussed. - Graphical abstract: Critical nuclei of crystallization. Display Omitted - Highlights: • Solid state material synthesis. • Material structure. • Experimental study of nucleation in condensed materials. • Computation study of nucleation in condensed materials.

Zhao, Bo; Huang, Jinfan, E-mail: jinfanh@umich.edu; Bartell, Lawrence S.

2013-11-15T23:59:59.000Z

422

Non-linear density–velocity divergence relation from phase space dynamics  

Science Journals Connector (OSTI)

......the w-=-1 and-1/2 points clearly separate and practically...curve was calculated for all four sets of points and the maximum over all the points was 1.6- 105. Figure 8. Phase space plot as a tool to lift the degeneracy of parameters......

Sharvari Nadkarni-Ghosh

2013-01-01T23:59:59.000Z

423

Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics  

E-Print Network (OSTI)

. If the solvent response is linear, as assumed in Marcus theory, ?O = ?R As a result eU? = 1/2(IPR + EAO). The redox level is midway between the ?IPR and ?EAO level. The FEP method converts vertical to adiabatic energies by a coupling parameter integral. The end...

Cheng, Jun; Liu, Xiandong; VandeVondele, Joost; Sulpizi, Marialore; Sprik, Michiel

2014-01-01T23:59:59.000Z

424

Effects of Density Control on Internal Plasma Dynamics and Current Drive in HIT-SI.  

E-Print Network (OSTI)

??The Helicity Injected Torus with Steady Inductive Helicity Injection (HIT-SI) experiment investigates a method of current drive and spheromak formation through constant inductive helicity injection… (more)

Victor, Brian Scott

2012-01-01T23:59:59.000Z

425

Emergent multicellular life cycles in filamentous bacteria owing to density-dependent population dynamics  

Science Journals Connector (OSTI)

...which a given fixed carrying capacity is achieved and ask the question...population reaches its carrying capacity can be different from the rate...autonomously fix carbon using solar light as an energy source...stabilized at its carrying capacity. At each iteration, the following...

2011-01-01T23:59:59.000Z

426

Power density axial oscillations induced by Xenon dynamics: Parameter identification via genetic algorithms  

Science Journals Connector (OSTI)

In this paper we describe the axial flux oscillations in \\{PWRs\\} by means of the Onega and Kisner model (1978), a two-point xenon oscillation model based on the one-group, one-dimensional neutron diffusion equation with nonlinear power reactivity feedback and on the nonlinear xenon and iodine balance equations. We investigate the feasibility of using genetic algorithms for estimating the effective nuclear parameters involved. This approach has the advantage of allowing the periodic re-estimation of the effective parameter values pertaining to each reactor on the basis of its recent history. By so doing, other effects, such as the burn up, are automatically taken into account.

M. Marseguerra; E. Zio; G. Torri

2003-01-01T23:59:59.000Z

427

Emergent multicellular life cycles in filamentous bacteria owing to density-dependent population dynamics  

Science Journals Connector (OSTI)

...filament lengths is reached. The corresponding pie-charts indicate the fraction of single...In figure-3 f, the box plots and the pie charts show the proportion of short and...capacity. As for the simulation results, the pie charts illustrate three length classes...

2011-01-01T23:59:59.000Z

428

Density-dependent carrier dynamics in a quantum dots-in-a-well heterostructure  

E-Print Network (OSTI)

National Laboratories, Albuquerque, New Mexico 87185, USA 3 Department of Electrical and Computer for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA 2 Sandia Engineering, Center for High Technology Materials, University of New Mexico, Albuquerque, New Mexico 87106

Krishna, Sanjay

429

Vehicle Technologies Office: Fact #661: February 7, 2011 Population Density  

NLE Websites -- All DOE Office Websites (Extended Search)

1: February 7, 1: February 7, 2011 Population Density to someone by E-mail Share Vehicle Technologies Office: Fact #661: February 7, 2011 Population Density on Facebook Tweet about Vehicle Technologies Office: Fact #661: February 7, 2011 Population Density on Twitter Bookmark Vehicle Technologies Office: Fact #661: February 7, 2011 Population Density on Google Bookmark Vehicle Technologies Office: Fact #661: February 7, 2011 Population Density on Delicious Rank Vehicle Technologies Office: Fact #661: February 7, 2011 Population Density on Digg Find More places to share Vehicle Technologies Office: Fact #661: February 7, 2011 Population Density on AddThis.com... Fact #661: February 7, 2011 Population Density The density of the population in the U.S., measured as the number of people

430

Chemical Structure and Dynamics  

NLE Websites -- All DOE Office Websites (Extended Search)

2154-3 2154-3 UC-400 Annual Report 2000 Chemical Structure and Dynamics Steven D. Colson, Associate Director Robin S. McDowell, Program Manager and the Staff of the Chemical Structure and Dynamics Program April 2001 Prepared for the U.S. Department of Energy under Contract DE-AC06-76RL01830 Chemical Structure and Dynamics 2000 Annual Report Contents Chemical Structure and Dynamics 2000 Annual Report Chemical Structure and Dynamics 2000 Annual Report 1. Introduction Chemical Structure and Dynamics Program......................................................... 1-3 2. Reaction Mechanisms at Liquid Interfaces Structure and Reactivity of Ice Surfaces and Interfaces G. A. Kimmel, Z. Dohnálek, K. P. Stevenson, R. S. Smith,

431

Landau's necessary density conditions for LCA groups  

E-Print Network (OSTI)

H. Landau's necessary density conditions for sampling and interpolation may be viewed as a general principle resting on a basic fact of Fourier analysis: The complex exponentials $e^{i kx}$ ($k$ in $\\mathbb{Z}$) constitute an orthogonal basis for $L^2([-\\pi,\\pi])$. The present paper extends Landau's conditions to the setting of locally compact abelian (LCA) groups, relying in an analogous way on the basics of Fourier analysis. The technicalities--in either case of an operator theoretic nature--are however quite different. We will base our proofs on the comparison principle of J. Ramanathan and T. Steger.

Gröchenig, K; Seip, K

2008-01-01T23:59:59.000Z

432

Nuclear Energy Density Optimization: UNEDF2  

E-Print Network (OSTI)

The parameters of the UNEDF2 nuclear energy density functional (EDF) model were obtained in an optimization to experimental data consisting of nuclear binding energies, proton radii, odd-even mass staggering data, fission-isomer excitation energies, and single particle energies. In addition to parameter optimization, sensitivity analysis was done to obtain parameter uncertainties and correlations. The resulting UNEDF2 is an all-around EDF. However, the sensitivity analysis also demonstrated that the limits of current Skyrme-like EDFs have been reached and that novel approaches are called for.

Kortelainen, M; Nazarewicz, W; Olsen, E; Reinhard, P -G; Sarich, J; Schunck, N; Wild, S M; Davesne, D; Erler, J; Pastore, A

2014-01-01T23:59:59.000Z

433

Nuclear Energy Density Optimization: UNEDF2  

E-Print Network (OSTI)

The parameters of the UNEDF2 nuclear energy density functional (EDF) model were obtained in an optimization to experimental data consisting of nuclear binding energies, proton radii, odd-even mass staggering data, fission-isomer excitation energies, and single particle energies. In addition to parameter optimization, sensitivity analysis was done to obtain parameter uncertainties and correlations. The resulting UNEDF2 is an all-around EDF. However, the sensitivity analysis also demonstrated that the limits of current Skyrme-like EDFs have been reached and that novel approaches are called for.

M. Kortelainen; J. McDonnell; W. Nazarewicz; E. Olsen; P. -G. Reinhard; J. Sarich; N. Schunck; S. M. Wild; D. Davesne; J. Erler; A. Pastore

2014-10-30T23:59:59.000Z

434

Symmetry energy in nuclear density functional theory  

E-Print Network (OSTI)

The nuclear symmetry energy represents a response to the neutron-proton asymmetry. In this survey we discuss various aspects of symmetry energy in the framework of nuclear density functional theory, considering both non-relativistic and relativistic self-consistent mean-field realizations side-by-side. Key observables pertaining to bulk nucleonic matter and finite nuclei are reviewed. Constraints on the symmetry energy and correlations between observables and symmetry-energy parameters, using statistical covariance analysis, are investigated. Perspectives for future work are outlined in the context of ongoing experimental efforts.

W. Nazarewicz; P. -G. Reinhard; W. Satula; D. Vretenar

2013-07-22T23:59:59.000Z

435

Dynamical instabilities of warm npe matter: {delta} meson effects  

SciTech Connect

The effects of {delta} mesons on the dynamical instabilities of cold and warm nuclear and stellar matter at subsaturation densities are studied in the framework of relativistic mean-field hadron models (NL3, NL{rho}, and NL{rho}{delta}) with the inclusion of the electromagnetic field. The distillation effect and the spinodals for all the models considered are discussed. The crust-core transition density and pressure are obtained as a function of temperature for {beta}-equilibrium matter with and without neutrino trapping. An estimation of the size of the clusters formed in the nonhomogeneous phase and the corresponding growth rates are made. It is shown that cluster sizes increase with temperature. The effects of the {delta} meson on the instability region are larger for low temperatures, very asymmetric matter, and densities close to the spinodal surface. It increases the distillation effect above {approx}0.4{rho}{sub 0} and has the opposite effect below that density.

Pais, Helena; Santos, Alexandre; Providencia, Constanca [Centro de Fisica Computacional, Department of Physics, University of Coimbra, 3004-516 Coimbra (Portugal)

2009-10-15T23:59:59.000Z

436

Numerical simulation of a viscous vortex ring interaction with a density interface  

SciTech Connect

When a vortex-dominated flow interacts with a sharp density interface, the dynamics are characterized by the interaction of baroclinically generated vorticity with the already existing vorticity field. This can be seen in many natural and technology settings; examples are the interaction of a ship or submarine wake with a thermocline, the collision of a buoyant thermal with a temperature inversion, and the interaction of a vortex flow with a flame front. This problem also serves as a generic model for turbulent mixing and entrainment processes across sharp density interfaces. The interaction between vortices and a free surface, with corresponds to the case where the density jump is very large, has been studied fairly extensively, both experimentally and computationally. By comparison, the literature for the more general case of vortex pairs and rings interacting with sharp density interfaces is relatively sparse. Experiments and numerical studies have been performed, but the numerical simulations were confined primarily to vortex pairs, restricted to the inviscid case, and the effect of density variation modeled under the Boussinesq approximation. The experiments were also confined to the Boussinesq regime. In this paper, we study the motion of a vortex ring in a sharply stratified, viscous fluid via a numerical solution of the full Navier-Stokes equations with finite-amplitude density variation. both Boussinesq and non-Boussinesq flow regimes will be studied, the effect of viscosity on the interaction will be examined, and three-dimensional aspects of the motion will be addressed, such as Widnall instability of the vortex ring and vortex reconnection at the interface.

Marcus, D.L.; Bell, J.B.

1990-10-01T23:59:59.000Z

437

Non-power law behavior of the radial profile of phase-space density of halos  

SciTech Connect

We study the pseudo phase-space density, ?(r)/?{sup 3}(r), of ?CDM dark matter halos with and without baryons (baryons+DM, and pure DM), by using the model introduced in Del Popolo (2009), which takes into account the effect of dynamical friction, ordered and random angular momentum, baryons adiabatic contraction and dark matter baryons interplay. We examine the radial dependence of ?(r)/?{sup 3}(r) over 9 orders of magnitude in radius for structures on galactic and cluster of galaxies scales. We find that ?(r)/?{sup 3}(r) is approximately a power-law only in the range of halo radius resolved by current simulations (down to 0.1% of the virial radius) while it has a non-power law behavior below the quoted scale, with inner profiles changing with mass. The non-power-law behavior is more evident for halos constituted both of dark matter and baryons while halos constituted just of dark matter and with angular momentum chosen to reproduce a Navarro-Frenk-White (NFW) density profile, are characterized by an approximately power-law behavior. The results of the present paper lead to conclude that density profiles of the NFW type are compatible with a power-law behavior of ?(r)/?{sup 3}(r), while those flattening to the halo center, like those found in Del Popolo (2009) or the Einasto profile, or the Burkert profile, cannot produce radial profile of the pseudo-phase-space density that are power-laws at all radii. The results argue against universality of the pseudo phase-space density and as a consequence argue against universality of density profiles constituted by dark matter and baryons as also discussed in Del Popolo (2009)

Popolo, A. Del, E-mail: adelpopolo@oact.inaf.it [Dipartimento di Fisica e Astronomia, University Of Catania, Viale Andrea Doria 6, 95125 Catania (Italy)

2011-07-01T23:59:59.000Z

438

Dynamic Instruction Fusion  

E-Print Network (OSTI)

SANTA CRUZ DYNAMIC INSTRUCTION FUSION A thesis submitted in4 2.2 Instruction Fusion & Complex10 3.1 Fusion Selection

Lee, Ian

2012-01-01T23:59:59.000Z

439

Accelerated Molecular Dynamics Methods  

Energy.gov (U.S. Department of Energy (DOE))

This presentation on Accelerated Molecular Dynamics Methods was given at the DOE Theory Focus Session on Hydrogen Storage Materials on May 18, 2006.

440

Direct ab initio molecular dynamics study on a SN2 reaction OH? + CH3Cl ? CH3OH + Cl?: Effect of non-zero impact parameter on the reaction dynamics  

Science Journals Connector (OSTI)

Direct ab initio molecular dynamics (MD) calculations have been applied to a SN2 reaction OH? + CH3Cl ? CH3OH + Cl?. The collision dynamics with non-zero impact parameters were treated in the present study, and the results are compared with the near collinear collision dynamics previously reported by us [H. Tachikawa, M. Igarashi, T. Ishibashi, J. Phys. Chem. A 106 (2002) 10977]. The collision energy was fixed to 25 kcal/mol. The product state distribution obtained for the non-zero impact parameter collision dynamics was slightly different from that of the collinear collision. The distribution of relative translational energy between products Cl? and CH3OH in the non-zero impact parameter collision dynamics was shifted to higher energy region from that of collinear collision. Also, it was found that the mean translational energy of the product has a maximum at non-zero impact parameter (b = 0.6–1.2 Å). The reaction mechanism is discussed on the basis of theoretical results.

Hiroto Tachikawa; Manabu Igarashi

2006-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


441

Princeton Plasma Physics Lab - Particle beam dynamics  

NLE Websites -- All DOE Office Websites (Extended Search)

particle-beam-dynamics The study of particle-beam-dynamics The study of the physics of charged particle beams and the accelerators that produce them. This cross-disciplinary area intersects with fields such as plasma physics, high-energy density science, and ultra-fast lasers. en Premiere issue of "Quest" magazine details PPPL's strides toward fusion energy and advances in plasma science http://www.pppl.gov/news/2013/09/premiere-issue-quest-magazine-details-pppls-strides-toward-fusion-energy-and-advances-0

442

Smooth Quantum Dynamics of Mixmaster Universe  

E-Print Network (OSTI)

We present a quantum version of the vacuum Bianchi IX model by implementing affine coherent state quantization combined with a Born-Oppenheimer-like adiabatic approximation. The analytical treatment is carried out on both quantum and semiclassical levels. The resolution of the classical singularity occurs by means of a repulsive potential generated by our quantization procedure. The quantization of the oscillatory degrees of freedom produces a radiation energy density term in the semiclassical constraint equation. The Friedmann-like lowest energy eigenstates of the system are found to be dynamically stable.

Bergeron, Hervé; Gazeau, Jean Pierre; Ma?kiewicz, Przemys?aw; Piechocki, W?odzimierz

2015-01-01T23:59:59.000Z

443

DYNAMICAL MODEL OF AN EXPANDING SHELL  

SciTech Connect

Expanding blast waves are ubiquitous in many astronomical sources, such as supernova remnants, X-ray emitting binaries, and gamma-ray bursts. I consider here the dynamics of such an expanding blast wave, both in the adiabatic and the radiative regimes. As the blast wave collects material from its surroundings, it decelerates. A full description of the temporal evolution of the blast wave requires consideration of both the energy density and the pressure of the shocked material. The obtained equation is different from earlier works in which only the energy was considered. The solution converges to the familiar results in both the ultrarelativistic and the sub-relativistic (Newtonian) regimes.

Pe'er, Asaf [Harvard-Smithsonian Center for Astrophysics, MS-51, 60 Garden Street, Cambridge, MA 02138 (United States)

2012-06-10T23:59:59.000Z

444

Measurement of particulate densities in air  

Science Journals Connector (OSTI)

Clean air is one of the most important issues that govern the health of all live forms. However presently there are not many quick and simple methods for measuring impurities like particulates in air. These impurities have an enormous diversity in their physical and chemical structure. They may be unburned carbon particles from a diesel engine exhaust and chimney pollen grains in the spring air or asbestos in a factory. This paper shows that changes in the composition of the air cause a change in the speed of sound. Therefore by measuring the change in the speed of sound it is possible to monitor the density of particulates in the air. Preliminary tests are conducted on various smoke–air mixtures. The results demonstrate that this methodology is very sensitive to any changes in the composition of the air. Its implementation is very simple and efficient and costs much less than the conventional method currently used in the auto industry. This technique will be used to calculate the mass density of the particulates resulting from a diesel engine and results thus obtained will be compared with those calculated using other methods.

2001-01-01T23:59:59.000Z

445

Analysis of Quantum Particle Automata for Solving the Density Classification Problem  

E-Print Network (OSTI)

To advance our understanding of Quantum Cellular Automata in problem solving through parallel and distributed computing, this research quantized the density classification problem and adopted the Quantum Particle Automata (QPA) to solve the quantized problem. In order to solve this problem, the QPA needed a unitary operator to carry out the QPA evolution and a boundary partition to make the classification decisions. We designed a Genetic Algorithm (GA) to search for the unitary operators and the boundary partitions to classify the density of binary inputs with length 5. The GA was able to find more than one unitary operator that can transform the QPA in ways such that when the particle was measured, it was more likely to collapse to the basis states that were on the correct side of the boundary partition for the QPA to decide if the binary input had majority density 0 or majority density 1. We analyzed these solutions and found that the QPA evolution dynamic was driven by a particular parameter $\\theta$ of the unitary operator: a small $\\theta$ gave the particle small mass hence fast evolution while large $\\theta$ had the opposite effect. While these results are encouraging, scaling these solutions for binary inputs of arbitrary length of $n$ requires additional analysis, which we will investigate in our future work.

Tina Yu; Radel Ben-Av

2015-01-16T23:59:59.000Z

446

Dynamic structural disorder in supported nanoscale catalysts  

SciTech Connect

We investigate the origin and physical effects of “dynamic structural disorder” (DSD) in supported nano-scale catalysts. DSD refers to the intrinsic fluctuating, inhomogeneous structure of such nano-scale systems. In contrast to bulk materials, nano-scale systems exhibit substantial fluctuations in structure, charge, temperature, and other quantities, as well as large surface effects. The DSD is driven largely by the stochastic librational motion of the center of mass and fluxional bonding at the nanoparticle surface due to thermal coupling with the substrate. Our approach for calculating and understanding DSD is based on a combination of real-time density functional theory/molecular dynamics simulations, transient coupled-oscillator models, and statistical mechanics. This approach treats thermal and dynamic effects over multiple time-scales, and includes bond-stretching and -bending vibrations, and transient tethering to the substrate at longer ps time-scales. Potential effects on the catalytic properties of these clusters are briefly explored. Model calculations of molecule-cluster interactions and molecular dissociation reaction paths are presented in which the reactant molecules are adsorbed on the surface of dynamically sampled clusters. This model suggests that DSD can affect both the prefactors and distribution of energy barriers in reaction rates, and thus can significantly affect catalytic activity at the nano-scale.

Rehr, J. J.; Vila, F. D. [Department of Physics, University of Washington, Seattle, Washington 98195 (United States)] [Department of Physics, University of Washington, Seattle, Washington 98195 (United States)

2014-04-07T23:59:59.000Z

447

Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems  

E-Print Network (OSTI)

We discuss the applicability of long-range separated density functional theory (DFT) to the prediction of electronic transitions of a particular photocatalytic system based on an Ir(III) photosensitizer (IrPS). Special attention is paid to the charge-transfer properties which are of key importance for the photoexcitation dynamics, but and cannot be correctly described by means of conventional DFT. The optimization of the range-separation parameter is discussed for IrPS including its complexes with electron donors and acceptors used in photocatalysis. Particular attention is paid to the problems arising for a description of medium effects by a polarizable continuum model.

Bokareva, Olga S; Bokarev, Sergey I; Kühn, Oliver

2015-01-01T23:59:59.000Z

448

Heterogeneous perturbation of fluid density and solid elastic strain in consolidating porous media  

E-Print Network (OSTI)

The occurrence of heterogeneous perturbations of fluid mass density and solid elastic strain of a porous continuum, as a consequence of its undrained response is a very important topic in theoretical and applied poromechanics. The classical Mandel--Cryer effect provides an explanation of fluid overpressure in the central region of a porous sample, immediately after the application of the loading. However this effect fades away when the fluid leaks out of the porous network. Here this problem is studied within the framework of a second gradient theory and a thorough description of the static and the dynamics of the phenomenon is given.

P. Artale Harris; E. N. M. Cirillo; G. Sciarra

2014-07-20T23:59:59.000Z

449

High-energy-density physics experiments with intense heavy ion beams  

Science Journals Connector (OSTI)

In this paper we discuss physical and technical issues of high-energy-density physics (HEDP) experiments with intense heavy ion beams that are being performed at the Gesellschaft für Schwerionenforschung (GSI), Darmstadt. Special attention is given to a comparison of some recent results on expansion dynamics of evaporating lead that have been obtained in heavy ion beam driven HIHEX (Heavy-Ion Heating and Expansion) experiments at GSI-Darmstadt and in high-explosive driven shock wave loading and release experiments at IPCP–Chernogolovka.

D. Varentsov; V. Ya. Ternovoi; M. Kulish; D. Fernengel; A. Fertman; A. Hug; J. Menzel; P. Ni; D.N. Nikolaev; N. Shilkin; V. Turtikov; S. Udrea; V.E. Fortov; A.A. Golubev; V.K. Gryaznov; D.H.H. Hoffmann; V. Kim; I.V. Lomonosov; V. Mintsev; B.Yu. Sharkov; A. Shutov; P. Spiller; N.A. Tahir; H. Wahl

2007-01-01T23:59:59.000Z

450

Polarization effects in molecular dynamics simulations of glass-formers Ca ( NO 3 ) 2 ? n H 2 O , n = 4 , 6, and 8  

Science Journals Connector (OSTI)

Thermodynamics equilibrium structure and dynamics of glass-forming liquids Ca ( NO 3 ) 2 ? n H 2 O n = 4 6 and 8 have been investigated by molecular dynamics (MD) simulations. A polarizable model was considered for H 2 O and NO 3 ? on the basis of previous fluctuating charge models for pure water and the molten salt 2 Ca ( NO 3 ) 2 ? 3 KNO 3 . Similar thermodynamic properties have been obtained with nonpolarizable and polarizable models. The glass transition temperature T g estimated from MD simulations was dependent on polarization in particular the dependence of T g with electrolyte concentration. Significant polarization effects on equilibrium structure were observed in cation-cation cation-anion and water-water structures. Polarization increases the diffusion coefficient of H 2 O but does not change significantly the diffusion coefficients of ions. Viscosity decreases upon inclusion of polarization but the conductivity calculated with the polarizable model is smaller than the nonpolarizable model because polarization enhances anion-cation interactions.

Mauro C. C. Ribeiro

2010-01-01T23:59:59.000Z

451

Constrained Density-Functional Theory--Configuration Interaction  

E-Print Network (OSTI)

In this thesis, I implemented a method for performing electronic structure calculations, "Constrained Density Functional Theory-- Configuration Interaction" (CDFT-CI), which builds upon the computational strengths of Density ...

Kaduk, Benjamin James

2012-01-01T23:59:59.000Z

452

Wood-Fiber/High-Density-Polyethylene Composites: Compounding Process  

E-Print Network (OSTI)

Wood-Fiber/High-Density-Polyethylene Composites: Compounding Process J. Z. Lu,1 Q. Wu,1 I. I parameters for the wood-fiber/high-density-polyethylene blends at 60 rpm were a temperature of 180°C

453

Density scaling and anisotropy in supersonic MHD turbulence  

E-Print Network (OSTI)

We study the statistics of density for supersonic turbulence in a medium with magnetic pressure larger than the gaseous pressure. This study is motivated by molecular cloud research. Our simulations exhibit clumpy density structures, which contrast increases with the Mach number. At 10 Machs densities of some clumps are three orders of magnitude higher than the mean density. These clumps give rise to flat and approximately isotropic density spectrum corresponding to the random distribution of clumps in space. We claim that the clumps originate from our random, isotropic turbulence driving. When the contribution from those clumps is suppressed by studying logarithm of density, the density statistics exhibit scale-dependent anisotropy consistent with the models where density structures arise from shearing by Alfv\\'en waves. It is noteworthy that originally such models were advocated for the case of low-Mach, nearly incompressible turbulence.

A. Beresnyak; A. Lazarian; J. Cho

2005-02-25T23:59:59.000Z

454

High density Ru nanocrystal deposition for nonvolatile memory applications  

E-Print Network (OSTI)

High density Ru nanocrystal deposition for nonvolatile memory applications Damon B. Farmer School density optimizes the charge storing capability of the floating layer, while a high degree of size

455

Density content of nuclear symmetry energy from nuclear observables  

Science Journals Connector (OSTI)

The nuclear symmetry energy at a given density measures the energy transferred in converting symmetric nuclear matter into the pure neutron matter. The density content of nuclear symmetry energy remains poorly co...

B K AGRAWAL

2014-11-01T23:59:59.000Z

456

ATMOSPHERIC DENSITY ESTIMATION USING SATELLITE PRECISION ORBIT EPHEMERIDES  

E-Print Network (OSTI)

The current atmospheric density models are not capable enough to accurately model the atmospheric density, which varies continuously in the upper atmosphere mainly due to the changes in solar and geomagnetic activity. Inaccurate atmospheric modeling...

Arudra, Anoop Kumar

2011-04-22T23:59:59.000Z

457

Further Developments in Orbit Ephemeris Derived Neutral Density  

E-Print Network (OSTI)

effect the unmodeled density variations have on orbit propagation. These results are also binned by solar and geomagnetic activity level. The primary input into the orbit determination scheme used to produce the POE derived density estimates is a...

Locke, Travis Cole

2012-12-31T23:59:59.000Z

458

Neutron scattering study of human serum low density lipoprotein  

Science Journals Connector (OSTI)

Neutron scattering study of human serum low density...human serum have been determined by neutron scattering. From measurements in various H2O...protein emerging from the lipid core. Neutron scattering study of human serum low density...

H B Stuhrmann; A Tardieu; L Mateu; C Sardet; V Luzzati; L Aggerbeck; A M Scanu

1975-01-01T23:59:59.000Z

459

Dynamics of polymers: A mean-field theory  

SciTech Connect

We derive a general mean-field theory of inhomogeneous polymer dynamics; a theory whose form has been speculated and widely applied, but not heretofore derived. Our approach involves a functional integral representation of a Martin-Siggia-Rose (MSR) type description of the exact many-chain dynamics. A saddle point approximation to the generating functional, involving conditions where the MSR action is stationary with respect to a collective density field ? and a conjugate MSR response field ?, produces the desired dynamical mean-field theory. Besides clarifying the proper structure of mean-field theory out of equilibrium, our results have implications for numerical studies of polymer dynamics involving hybrid particle-field simulation techniques such as the single-chain in mean-field method.

Fredrickson, Glenn H. [Department of Chemical Engineering, University of California, Santa Barbara, California 93106 (United States) [Department of Chemical Engineering, University of California, Santa Barbara, California 93106 (United States); Materials Research Laboratory, University of California, Santa Barbara, California 93106 (United States); Department of Materials, University of California, Santa Barbara, California 93106 (United States); Orland, Henri [Institut de Physique Théorique, CE-Saclay, CEA, F-91191 Gif-sur-Yvette Cedex (France)] [Institut de Physique Théorique, CE-Saclay, CEA, F-91191 Gif-sur-Yvette Cedex (France)

2014-02-28T23:59:59.000Z

460

Computer simulation study of collective dynamics in the glass former Ca(NO3)2·4H2O  

Science Journals Connector (OSTI)

Time correlation functions of current fluctuations were calculated by molecular dynamics (MD) simulations in order to investigate sound waves of high wavevectors in the glass-forming liquid Ca(NO3)2·4H2O. Dispersion curves ?(k) were obtained for longitudinal (LA) and transverse acoustic (TA) modes and also for longitudinal optic (LO) modes. Spectra of LA modes calculated by MD simulations were modeled by a viscoelastic model within the memory function framework. The viscoelastic model is used to rationalize the change of slope taking place at k ? 0.3 Å?1 in the ?(k) curve of acoustic modes. For still larger wavevectors mixing of acoustic and optic modes is observed. Partial time correlation functions of longitudinal mass currents were calculated separately for the ions and the water molecules. The wavevector dependence of excitation energies of the corresponding partial LA modes indicates the coexistence of a relatively stiff subsystem made of cations and anions and a softer subsystem made of water molecules.

Mauro C. C. Ribeiro

2012-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


461

Molecular dynamics studies on the NMR structures of rabbit prion protein wild-type and mutants: surface electrostatic charge distributions  

E-Print Network (OSTI)

Prion is a misfolded protein found in mammals that causes infectious diseases of the nervous system in humans and animals. Prion diseases are invariably fatal and highly infectious neurodegenerative diseases that affect a wide variety of mammalian species such as sheep and goats, cattle, deer, elk and humans etc. Recent studies have shown that rabbits have a low susceptibility to be infected by prion diseases with respect to other animals including humans. The present study employs molecular dynamics (MD) means to unravel the mechanism of rabbit prion proteins (RaPrPC) based on the recently available rabbit NMR structures (of the wild-type and its two mutants of two surface residues). The electrostatic charge distributions on the protein surface are the focus when analysing the MD trajectories. It is found that we can conclude that surface electrostatic charge distributions indeed contribute to the structural stability of wild-type RaPrPC; this may be useful for the medicinal treatment of prion diseases.

Zhang, Jiapu

2014-01-01T23:59:59.000Z

462

Seminar N 03301, Dynamically  

E-Print Network (OSTI)

Seminar Nº 03301, Dynamically Reconfigurable Architectures A Mead-&-Conway-like Break ·Ametek ·Applied Dynamics ·Astronautics ·BBN ·CDC ·Convex ·Cray Computer ·Cray Research ·Culler-Harris

Hartenstein, Reiner

463

Photosynthesis in Dynamic Animations  

Science Journals Connector (OSTI)

Photosynthesis in Dynamic Animations ... To support chemistry instruction in high school we created a series of interactive animations that show photosynthetic processes in a eukaryotic cell. ... The example from the educational program “Photosynthesis in Dynamic Animations”, the description of photosynthetic cell. ...

Milada Teplá; Helena Klímová

2013-10-09T23:59:59.000Z

464

Energy density fluctuations in early universe  

SciTech Connect

The primordial nucleosinthesys of the element can be influenced by the transitions of phase that take place after the Big Bang, such as the QCD transition. In order to study the effect of this phase transition, in this work we compute the time evolution of thermodynamical quantities of the early universe, focusing on temperature and energy density fluctuations, by solving the relevant equations of motion using as input the lattice QCD equation of state to describe the strongly interacting matter in the early universe plasma. We also study the effect of a primordial strong magnetic field by means of a phenomenological equation of state. Our results show that small inhomogeneities of strongly interacting matter in the early Universe are moderately damped during the crossover.

Guardo, G. L.; Ruggieri, M. [Department of Physics and Astronomy, University of Catania, Catania (Italy); Greco, V. [Department of Physics and Astronomy, University of Catania, Catania, Italy and INFN - Laboratori Nazionali del Sud, Catania (Italy)

2014-05-09T23:59:59.000Z

465

High energy density redox flow device  

DOE Patents (OSTI)

Redox flow devices are described in which at least one of the positive electrode or negative electrode-active materials is a semi-solid or is a condensed ion-storing electroactive material, and in which at least one of the electrode-active materials is transported to and from an assembly at which the electrochemical reaction occurs, producing electrical energy. The electronic conductivity of the semi-solid is increased by the addition of conductive particles to suspensions and/or via the surface modification of the solid in semi-solids (e.g., by coating the solid with a more electron conductive coating material to increase the power of the device). High energy density and high power redox flow devices are disclosed. The redox flow devices described herein can also include one or more inventive design features. In addition, inventive chemistries for use in redox flow devices are also described.

Chiang, Yet-Ming; Carter, W. Craig; Ho, Bryan Y; Duduta, Mihai; Limthongkul, Pimpa

2014-05-13T23:59:59.000Z

466

Fabrication of nanoscale charge density wave systems  

Science Journals Connector (OSTI)

Nanoscale charge density wave systems of quasi-one-dimensional o ? TaS 3 crystals were fabricated.Goldelectrodes 400 nm wide were made by standard lift-off technique on o ? TaS 3 nanocrystals prepared by deposition on silicon substrates. Interface resistance was higher than 100 G ? just after evaporation and were significantly reduced by electron-beam irradiation. The electrodes were tested down to 80 mK and were found quite durable for cryogenic measurement. The temperature dependence of the resistance of the nanocrystal was represented as the variable-range-hopping-type conduction with one dimension over the wide range of temperature from 4.2 to 100 K. This behavior was different from that of conventional bulk samples.

Katsuhiko Inagaki; Takeshi Toshima; Satoshi Tanda; Kazuhiko Yamaya; Shinya Uji

2005-01-01T23:59:59.000Z

467

Energy density fluctuations in Early Universe  

E-Print Network (OSTI)

The primordial nucleosinthesys of the element can be influenced by the transitions of phase that take place after the Big Bang, such as the QCD transition. In order to study the effect of this phase transition, in this work we compute the time evolution of thermodynamical quantities of the early universe, focusing on temperature and energy density fluctuations, by solving the relevant equations of motion using as input the lattice QCD equation of state to describe the strongly interacting matter in the early universe plasma. We also study the effect of a primordial strong magnetic field by means of a phenomenological equation of state. Our results show that small inhomogeneities of strongly interacting matter in the early Universe are moderately damped during the crossover.

Guardo, G L; Ruggieri, M

2014-01-01T23:59:59.000Z

468

Superfluid Local Density Approximation: A Density Functional Theory Approach to the Nuclear Pairing Problem  

E-Print Network (OSTI)

I describe the foundation of a Density Functional Theory approach to include pairing correlations, which was applied to a variety of systems ranging from dilute fermions, to neutron stars and finite nuclei. Ground state properties as well as properties of excited states and time-dependent phenomena can be achieved in this manner within a formalism based on microscopic input.

Aurel Bulgac

2012-04-10T23:59:59.000Z

469

Density-Enthalpy Phase Diagram 0D Boiler Simulation  

E-Print Network (OSTI)

Density-Enthalpy Phase Diagram 0D Boiler Simulation Finite Element Method Further Research Finite Transitions #12;Density-Enthalpy Phase Diagram 0D Boiler Simulation Finite Element Method Further Research;Density-Enthalpy Phase Diagram 0D Boiler Simulation Finite Element Method Further Research Goal

Vuik, Kees

470

HIGHLIGHT OF THE MONTH Orbital Functionals in Density Functional Theory  

E-Print Network (OSTI)

HIGHLIGHT OF THE MONTH Orbital Functionals in Density Functional Theory: The Optimized E#11;ectiveurzburg, Am Hubland, D-97074 Wurzburg, Germany The success of density functional theory hinges the development of modern density functional theory. In present-day language, the exact OEP should be called

Gross, E.K.U.

471

Electronic excitations in complex systems: beyond density functional theory  

E-Print Network (OSTI)

Electronic excitations in complex systems: beyond density functional theory for real materials . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17 3 Time-dependent density functional theory 19 3.1 The Runge-Gross theorem . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27 4 Model kernels from many-body perturbation theory 29 4.1 Time-dependent density functional theory

Botti, Silvana

472

A Guided Tour of TimeDependent Density Functional Theory  

E-Print Network (OSTI)

A Guided Tour of Time­Dependent Density Functional Theory Kieron Burke 1 and E.K.U. Gross 2 1 outlook. 1 Introduction and User's Guide Density functional theory is the study of the one in density functional theory, driven largely by its applications in quantum chemistry[3]. This is due

Gross, E.K.U.

473

EFFECTIVE MAXWELL EQUATIONS FROM TIME-DEPENDENT DENSITY FUNCTIONAL THEORY  

E-Print Network (OSTI)

EFFECTIVE MAXWELL EQUATIONS FROM TIME-DEPENDENT DENSITY FUNCTIONAL THEORY WEINAN E, JIANFENG LU and magnetic fields are derived starting from time-dependent density functional theory. Effective permittivity with the density functional theory [2­4] instead of the many-body Schr¨odinger or Dirac equations. This is because

Bigelow, Stephen

474

Density Functional Theory applied to the solid state...  

E-Print Network (OSTI)

Density Functional Theory applied to the solid state... An introduction to VASP Jeremie Zaffran 2nd Marom (PhD) #12;Contents I- DFT and its functionals A. On the density functional theory... B #12;I- DFT and its functionals #12;I-DFT and its functionals A- On the density functional theory Why

Adler, Joan

475

Benchmark density functional theory calculations for nanoscale conductance  

E-Print Network (OSTI)

Benchmark density functional theory calculations for nanoscale conductance M. Strange,a I. S. The transmission functions are calculated using two different density functional theory methods, namely state density functional theory DFT . The resulting NEGF- DFT formalism provides a numerically efficient

Thygesen, Kristian

476

1 Density Functional Theory for Emergents Robert O. Jones  

E-Print Network (OSTI)

1 Density Functional Theory for Emergents Robert O. Jones Peter-Gr¨unberg-Institut PGI-1 and German the widespread use of density functional (DF) theory in materials science and chemistry and the physical insight as basic variable 3 3 An "approximate practical method" 5 4 Density functional formalism 7 4.1 Single

477

THE MANY-ELECTRON ENERGY IN DENSITY FUNCTIONAL THEORY  

E-Print Network (OSTI)

THE MANY-ELECTRON ENERGY IN DENSITY FUNCTIONAL THEORY From Exchange-Correlation Functional Design to the configuration of its electrons. Computer programs based on density functional theory (DFT) can calculate applicable within the field of computational density functional theory. Sammanfattning Att förutsäga

Armiento, Rickard

478

RELATIVISTIC DENSITY FUNCTIONAL THEORY: FOUNDATIONS AND BASIC FORMALISM  

E-Print Network (OSTI)

1 Chapter 10 RELATIVISTIC DENSITY FUNCTIONAL THEORY: FOUNDATIONS AND BASIC FORMALISM E. Engela a An overview of relativistic density functional theory (RDFT) is presented with special emphasis on its field-Cluster schemes in recent years density functional theory (DFT) still represents the method of choice

Engel, Eberhard

479

ORIGINAL PAPER BambooFiber Filled High Density Polyethylene Composites  

E-Print Network (OSTI)

ORIGINAL PAPER Bamboo­Fiber Filled High Density Polyethylene Composites: Effect of Coupling Springer Science+Business Media, LLC 2008 Abstract High density polyethylene (HDPE)/bamboo composites in the future study. Keywords Bamboo Á High density polyethylene Á Coupling treatment Á Nanoclay Introduction

480

Quantum coherent switch utilizing commensurate nanoelectrode and charge density periodicities  

DOE Patents (OSTI)

A quantum coherent switch having a substrate formed from a density wave (DW) material capable of having a periodic electron density modulation or spin density modulation, a dielectric layer formed onto a surface of the substrate that is orthogonal to an intrinsic wave vector of the DW material; and structure for applying an external spatially periodic electrostatic potential over the dielectric layer.

Harrison, Neil (Santa Fe, NM); Singleton, John (Los Alamos, NM); Migliori, Albert (Santa Fe, NM)

2008-08-05T23:59:59.000Z

Note: This page contains sample records for the topic "dynamics md density" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


481

Density of the Values Set of the Tau Function  

E-Print Network (OSTI)

It is shown that the density of the values set {Tau(n): n > x/log x. The currently known density is #{Tau(n) : n > x^(1/2+o(1)), and the expected density is #{Tau(n) : n 2, which arises as a singular case of this analysis, is discussed within.

N. A. Carella

2014-04-10T23:59:59.000Z

482

Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study  

SciTech Connect

The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective.

Ji, Pengfei; Zhang, Yuwen, E-mail: zhangyu@missouri.edu [Department of Mechanical and Aerospace Engineering, University of Missouri, Columbia, Missouri 65211 (United States); Yang, Mo [College of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai 200093 (China)

2013-12-21T23:59:59.000Z

483

E-Print Network 3.0 - atomic oxygen densities Sample Search Results  

NLE Websites -- All DOE Office Websites (Extended Search)

densities Search Powered by Explorit Topic List Advanced Search Sample search results for: atomic oxygen densities...

484

E-Print Network 3.0 - atomic oxygen density Sample Search Results  

NLE Websites -- All DOE Office Websites (Extended Search)

density Search Powered by Explorit Topic List Advanced Search Sample search results for: atomic oxygen density...

485

Different methods for particle diameter determination of low density and high density lipoproteins-Comparison and evaluation  

E-Print Network (OSTI)

Predominance of small dense Low Density Lipoprotein (LDL) is associated with a two to threefold increase in risk for Coronary Heart Disease (CVD). Small, dense HDL (High Density Lipoprotein) particles protect small dense LDL from oxidative stress...

Vaidyanathan, Vidya

2009-05-15T23:59:59.000Z

486

Solar Dynamics | Open Energy Information  

Open Energy Info (EERE)

Dynamics Jump to: navigation, search Name: Solar Dynamics Place: Ottumwa, Iowa Zip: IA 52501 Sector: Solar Product: Solar Dynamics is a US-based solar powered attic roof vents...

487

Conformal Higgs model: predicted dark energy density  

E-Print Network (OSTI)

Postulated universal Weyl conformal scaling symmetry provides an alternative to the $\\Lambda$CDM paradigm for cosmology. Recent applications to galactic rotation velocities, Hubble expansion, and a model of dark galactic halos explain qualitative phenomena and fit observed data without invoking dark matter. Significant revision of theory relevant to galactic collisions and clusters is implied, but not yet tested. Dark energy is found to be a consequence of conformal symmetry for the Higgs scalar field of electroweak physics. The present paper tests this implication. The conformal Higgs model acquires a gravitational effect described by a modified Friedmann cosmic evolution equation, shown to fit cosmological data going back to the cosmic microwave background epoch. The tachyonic mass parameter of the Higgs model becomes dark energy in the Friedmann equation. A dynamical model of this parameter, analogous to the Higgs mechanism for gauge boson mass, is derived and tested here. An approximate calculation yields a result consistent with the empirical magnitude inferred from Hubble expansion.

R. K. Nesbet

2014-11-03T23:59:59.000Z

488

Dynamics of laser-produced Sn-based plasmas for a monochromatic 13.5 nm extreme ultraviolet source  

E-Print Network (OSTI)

the critical density, a narrower EUV x-ray spectrum and a higher conversion efficiency from laserDynamics of laser-produced Sn-based plasmas for a monochromatic 13.5 nm extreme ultraviolet source-0417 ABSTRACT Dynamics of laser-produced Sn-based plasmas were investigated for a monochromatic EUV lithography

Najmabadi, Farrokh

489

Beam Dynamics for Induction Accelerators  

E-Print Network (OSTI)

Dynamics for Induction Accelerators Edward P. Lee Lawrencea natural candidate accelerator for a heavy ion fusion (HIF)words: Fusion, Induction, Accelerators, Dynamics This work

Lee, E.P.

2014-01-01T23:59:59.000Z

490

The discontinuous dynamics and non-autonomous chaos  

E-Print Network (OSTI)

A multidimensional chaos is generated by a special initial value problem for the non-autonomous impulsive differential equation. The existence of a chaotic attractor is shown, where density of periodic solutions, sensitivity of solutions and existence of a trajectory dense in the set of all orbits are observed. The chaotic properties of all solutions are discussed. An appropriate example is constructed, where the intermittency phenomenon is indicated. The results of the paper are illustrating that impulsive differential equations may play a special role in the investigation of the complex behavior of dynamical systems, different from that played by continuous dynamics.

M. U. Akhmet

2007-12-31T23:59:59.000Z

491

Equol production in relation to hormones and mammographic breast density among premenopausal women in the United States  

Science Journals Connector (OSTI)

...Gary Ellison University of Maryland, School of Medicine, Baltimore, MD First AACR...Methods: A survey was conducted using Computer-Assisted Telephone Interviewing and...Populations Cancer Research Network (grant U01CA86249).

Charlotte Atkinson; Katherine Newton; Erin Aiello; Frank Stanczyk; and Johanna Lampe

2007-05-01T23:59:59.000Z

492

First principles molecular dynamics without self-consistent field optimization  

SciTech Connect

We present a first principles molecular dynamics approach that is based on time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field optimization. The optimization-free dynamics keeps the computational cost to a minimum and typically provides molecular trajectories that closely follow the exact Born-Oppenheimer potential energy surface. Only one single diagonalization and Hamiltonian (or Fockian) construction are required in each integration time step. The proposed dynamics is derived for a general free-energy potential surface valid at finite electronic temperatures within hybrid density functional theory. Even in the event of irregular functional behavior that may cause a dynamical instability, the optimization-free limit represents a natural starting guess for force calculations that may require a more elaborate iterative electronic ground state optimization. Our optimization-free dynamics thus represents a flexible theoretical framework for a broad and general class of ab initio molecular dynamics simulations.

Souvatzis, Petros, E-mail: petros.souvatsiz@fysik.uu.se [Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Box 516, SE-75120 Uppsala (Sweden)] [Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Box 516, SE-75120 Uppsala (Sweden); Niklasson, Anders M. N., E-mail: amn@lanl.gov [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)] [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

2014-01-28T23:59:59.000Z

493

DENSITY AND ECCENTRICITY OF KEPLER PLANETS  

SciTech Connect

We analyze the transit timing variations (TTV) obtained by the Kepler mission for 22 sub-Jovian planet pairs (19 published, 3 new) that lie close to mean motion resonances. We find that the TTV phases for most of these pairs lie close to zero, consistent with an eccentricity distribution that has a very low root-mean-squared value of e {approx} 0.01; but about a quarter of the pairs possess much higher eccentricities, up to e {approx} 0.1-0.4. For the low-eccentricity pairs, we are able to statistically remove the effect of eccentricity to obtain planet masses from TTV data. These masses, together with those measured by radial velocity, yield a best-fit mass-radius relation M {approx} 3 M{sub Circled-Plus }(R/R{sub Circled-Plus }). This corresponds to a constant surface escape velocity of {approx}20 km s{sup -1}. We separate the planets into two distinct groups: ''mid-sized'' (those greater than 3 R{sub Circled-Plus }) and 'compact' (those smaller). All mid-sized planets are found to be less dense than water and therefore must contain extensive H/He envelopes that are comparable in mass to that of their cores. We argue that these planets have been significantly sculpted by photoevaporation. Surprisingly, mid-sized planets, a minority among Kepler candidates, are discovered exclusively around stars more massive than 0.8 M{sub Sun }. The compact planets, on the other hand, are often denser than water. Combining our density measurements with those from radial velocity studies, we find that hotter compact planets tend to be denser, with the hottest ones reaching rock density. Moreover, hotter planets tend to be smaller in size. These results can be explained if the compact planets are made of rocky cores overlaid with a small amount of hydrogen, {<=}1% in mass, with water contributing little to their masses or sizes. Photoevaporation has exposed bare rocky cores in cases of the hottest planets. Our conclusion that these planets are likely not water worlds contrasts with some previous studies. While mid-sized planets most likely accreted their hydrogen envelope from the proto-planetary disks, compact planets could have obtained theirs via either accretion or outgassing. The presence of the two distinct classes suggests that 3 R{sub Circled-Plus} could be identified as the dividing line between 'hot Neptunes' and 'super-Earths'.

Wu Yanqin [Department of Astronomy and Astrophysics, University of Toronto, ON M5S 3H4 (Canada); Lithwick, Yoram [Department of Physics and Astronomy, Northwestern University, Evanston, IL 60208 (United States)

2013-07-20T23:59:59.000Z

494

Pion scattering and nuclear dynamics  

SciTech Connect

A phenomenological optical-model analysis of pion elastic scattering and single- and double-charge-exchange scattering to isobaric-analog states is reviewed. Interpretation of the optical-model parameters is briefly discussed, and several applications and extensions are considered. The applications include the study of various nuclear properties, including neutron deformation and surface-fluctuation contributions to the density. One promising extension for the near future would be to develop a microscopic approach based on powerful momentum-space methods brought to existence over the last decade. In this, the lowest-order optical potential as well as specific higher-order pieces would be worked out in terms of microscopic pion-nucleon and delta-nucleon interactions that can be determined within modern meson-theoretical frameworks. A second extension, of a more phenomenological nature, would use coupled-channel methods and shell-model wave functions to study dynamical nuclear correlations in pion double charge exchange. 35 refs., 11 figs., 1 tab.

Johnson, M.B.

1988-01-01T23:59:59.000Z

495

Sheath model for radio-frequency-biased, high-density plasmas valid for all ?/?i  

Science Journals Connector (OSTI)

A model is proposed for sheaths in high-density discharges, with radio-frequency (rf) bias applied at frequencies ? comparable to ?i, the ion plasma frequency at the edge of the sheath. The model treats ion dynamics using fluid equations, including all time-dependent terms. Model predictions for current, impedance, and power were compared to measurements performed in high-density discharges in argon at 1.33 Pa (10 mTorr) at rf bias frequencies from 0.1 to 10 MHz (?/?i from 0.006 to 1.8) and rf bias voltages from 1 to 200 V. Model predictions were in good agreement with measurements, much better than that obtained by models that neglect time-dependent ion dynamics. In particular, differences of as much as 40–50 % between power measurements and the power predicted by previous models are now explained and eliminated. The model also explains why methods of extracting plasma parameters from electrical measurements using previous sheath models may fail, and it suggests more accurate methods of extracting these parameters.

Mark A. Sobolewski

2000-12-01T23:59:59.000Z

496

Building a Universal Nuclear Energy Density Functional  

SciTech Connect

During the period of Dec. 1 2006 – Jun. 30, 2012, the UNEDF collaboration carried out a comprehensive study of all nuclei, based on the most accurate knowledge of the strong nuclear interaction, the most reliable theoretical approaches, the most advanced algorithms, and extensive computational resources, with a view towards scaling to the petaflop platforms and beyond. The long-term vision initiated with UNEDF is to arrive at a comprehensive, quantitative, and unified description of nuclei and their reactions, grounded in the fundamental interactions between the constituent nucleons. We seek to replace current phenomenological models of nuclear structure and reactions with a well-founded microscopic theory that delivers maximum predictive power with well-quantified uncertainties. Specifically, the mission of this project has been three-fold: ? First, to find an optimal energy density functional (EDF) using all our knowledge of the nucleonic Hamiltonian and basic nuclear properties; ? Second, to apply the EDF theory and its extensions to validate the functional using all the available relevant nuclear structure and reaction data; ? Third, to apply the validated theory to properties of interest that cannot be measured, in particular the properties needed for reaction theory.

Carlson, Joe A. [Michigan State University; Furnstahl, Dick; Horoi, Mihai; Lust, Rusty; Nazaewicc, Witek; Ng, Esmond; Thompson, Ian; Vary, James

2012-12-30T23:59:59.000Z

497

Design of maximum density aggregate grading  

Science Journals Connector (OSTI)

An aggregate grading that yields maximum solid density and maximum particle interlock is highly desirable for both bound mixtures, such as asphalt concrete and plain and reinforced concrete, and for unbound mixtures such as those used in base courses. Maximum particle interlock leads to high strength. Whereas minimum voids in a certain material composition is conducive to high strength and low compression. Aggregate grading may be obtained, for instance, from the ASTM, which is based on experience or may be designed according to Lees’ method. In the present work five different types of aggregates were used, each with a variety of chosen grading. It was found that Lees’ method produced the lowest porosity of all types of aggregates as well as for the various employed gradings. Lees’ rational method of aggregate grading, however, is a very lengthy and time-consuming procedure. Therefore, programming of Lees’ method is an essential step to make such an excellent method available to practicing engineers. A program named ‘ratmix’ was developed and has incorporated 58 design graphs of the Lees’ method. ratmix is a comprehensive program for Lees’ rational method; it conducts interpolation for intermediate points within the design graphs as well as between graphs of different properties.

Yahia A Abdel-Jawad; Waddah Salman Abdullah

2002-01-01T23:59:59.000Z

498

wind power density | OpenEI  

Open Energy Info (EERE)

density density Dataset Summary Description This dataset was developed by the National Renewable Energy Laboratory (NREL) for the U.S. Source National Renewable Energy Lab (NREL) Date Released Unknown Date Updated Unknown Keywords afghanistan dataset GIS Wind Power wind power density Data application/zip icon Wind Power Density at 50-m Above Ground Level GIS Data (zip, 1.4 MiB) Quality Metrics Level of Review Some Review Comment Temporal and Spatial Coverage Frequency Time Period License License Other or unspecified, see optional comment below Comment DISCLAIMER NOTICE This GIS data was developed by the National Renewable Energy Laboratory ("NREL"), which is operated by the Alliance for Sustainable Energy, LLC for the U.S. Department of Energy ("DOE"). The user is granted the right, without any fee or cost, to use, copy, modify, alter, enhance and distribute this data for any purpose whatsoever, provided that this entire notice appears in all copies of the data. Further, the user of this data agrees to credit NREL in any publications or software that incorporate or use the data. Access to and use of the GIS data shall further impose the following obligations on the User. The names DOE/NREL may not be used in any advertising or publicity to endorse or promote any product or commercial entity using or incorporating the GIS data unless specific written authorization is obtained from DOE/NREL. The User also understands that DOE/NREL shall not be obligated to provide updates, support, consulting, training or assistance of any kind whatsoever with regard to the use of the GIS data. THE GIS DATA IS PROVIDED "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL DOE/NREL BE LIABLE FOR ANY SPECIAL, INDIRECT OR CONSEQUENTIAL DAMAGES OR ANY DAMAGES WHATSOEVER, INCLUDING BUT NOT LIMITED TO CLAIMS ASSOCIATED WITH THE LOSS OF DATA OR PROFITS, WHICH MAY RESULT FROM AN ACTION IN CONTRACT, NEGLIGENCE OR OTHER TORTIOUS CLAIM THAT ARISES OUT OF OR IN CONNECTION WITH THE ACCESS OR USE OF THE GIS DATA. The User acknowledges that access to the GIS data is subject to U.S. Export laws and regulations and any use or transfer of the GIS data must be authorized under those regulations. The User shall not use, distribute, transfer, or transmit GIS data or any products incorporating the GIS data except in compliance with U.S. export regulations. If requested by DOE/NREL, the User agrees to sign written assurances and other export-related documentation as may be required to comply with U.S. export regulations. DISCLAIMER NOTICE This GIS data was developed by the National Renewable Energy Laboratory ("NREL"), which is operated by the Alliance for Sustainable Energy, LLC for the U.S. Department of Energy ("DOE"). The user is granted the right, without any fee or cost, to use, copy, modify, alter, enhance and distribute this data for any purpose whatsoever, provided that this entire notice appears in all copies of the data. Further, the user of this data agrees to credit NREL in any publications or software that incorporate or use the data. Access to and use of the GIS data shall further impose the following obligations on the User. The names DOE/NREL may not be used in any advertising or publicity to endorse or promote any product or commercial entity using or incorporating the GIS data unless specific written authorization is obtained from DOE/NREL. The User also understands that DOE/NREL shall not be obligated to provide updates, support, consulting, training or assistance of any kind whatsoever with regard to the use of the GIS data. THE GIS DATA IS PROVIDED "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL DOE/NREL BE LIABLE FOR ANY SPECIAL, INDIRECT OR CONSEQUENTIAL DAMAGES OR ANY DAMAGES WHATSOEVER, INCLUDING BUT NOT LIMITED TO CLAIMS ASSOCIATED WITH THE LOSS OF DATA OR PROFITS, WHICH MAY RESULT FROM AN ACTION IN CONTRACT, NEGLIGENCE OR OTHER TORTIOUS CLAIM THAT ARISES OUT OF OR IN CONNECTION WITH THE ACCESS OR USE OF THE GIS DATA. The User acknowledges that access to the GIS data is subject to U.S. Export laws and regulations and any use or transfer of the GIS data must be authorized under those regulations. The User shall not use, distribute, transfer, or transmit GIS data or any products incorporating the GIS data except in compliance with U.S. export regulations. If requested by DOE/NREL, the User agrees to sign written assurances and other export-related documentation as may be required to comply with U.S. export regulations.

499

Towards a Hybrid Dynamic Logic for Hybrid Dynamic Systems1  

E-Print Network (OSTI)

HyLo 2006 Towards a Hybrid Dynamic Logic for Hybrid Dynamic Systems1 Andr´e Platzer2 Carnegie platzer@informatik.uni-oldenburg.de Abstract We introduce a hybrid variant of a dynamic logic for this extended hybrid dynamic logic. With the addition of satisfaction operators, this hybrid logic provides

Platzer, André

500

Fundamentals of Dynamical Systems  

Science Journals Connector (OSTI)

For the purposes of control system design, analysis, test, and repair, the most important part of the very broad subject known as system theory is the theory of dynamical systems. It is difficult to give a pre...

William S. Levine

2005-01-01T23:59:59.000Z