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Sample records for dynamics md density

  1. RADIATION PRESSURE DETECTION AND DENSITY ESTIMATE FOR 2011 MD

    SciTech Connect (OSTI)

    Micheli, Marco; Tholen, David J.; Elliott, Garrett T. E-mail: tholen@ifa.hawaii.edu

    2014-06-10

    We present our astrometric observations of the small near-Earth object 2011 MD (H ? 28.0), obtained after its very close fly-by to Earth in 2011 June. Our set of observations extends the observational arc to 73 days, and, together with the published astrometry obtained around the Earth fly-by, allows a direct detection of the effect of radiation pressure on the object, with a confidence of 5?. The detection can be used to put constraints on the density of the object, pointing to either an unexpectedly low value of ?=(640±330)kg m{sup ?3} (68% confidence interval) if we assume a typical probability distribution for the unknown albedo, or to an unusually high reflectivity of its surface. This result may have important implications both in terms of impact hazard from small objects and in light of a possible retrieval of this target.

  2. Dynamics of a globular protein and its hydration water studied by neutron scattering and MD simulations

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

    Chen, Sow-Hsin; Lagi, Marco; Chu, Xiang-qiang; Zhang, Yang; Kim, Chansoo; Faraone, Antonio; Fratini, Emiliano; Baglioni, Piero

    2010-01-01

    This review article describes our neutron scattering experiments made in the past four years for the understanding of the single-particle (hydrogen atom) dynamics of a protein and its hydration water and the strong coupling between them. We found that the key to this strong coupling is the existence of a fragile-to-strong dynamic crossover (FSC) phenomenon occurring at around T L = 225±5 K in the hydration water. On lowering of the temperature toward FSC, the structure of hydration water makes a transition from predominantly the high density form (HDL), a more fluid state, to predominantly the low density formmore » (LDL), a less fluid state, derived from the existence of a liquid–liquid critical point at an elevated pressure. We show experimentally that this sudden switch in the mobility of hydration water on Lysozyme, B-DNA and RNA triggers the dynamic transition, at a temperature T D = 220 K, for these biopolymers. In the glassy state, below T D , the biopolymers lose their vital conformational flexibility resulting in a substantial diminishing of their biological functions. We also performed molecular dynamics (MD) simulations on a realistic model of hydrated lysozyme powder, which confirms the existence of the FSC and the hydration level dependence of the FSC temperature. Furthermore, we show a striking feature in the short time relaxation ( β -relaxation) of protein dynamics, which is the logarithmic decay spanning 3 decades (from ps to ns). The long time α -relaxation shows instead a diffusive behavior, which supports the liquid-like motions of protein constituents. We then discuss our recent high-resolution X-ray inelastic scattering studies of globular proteins, Lysozyme and Bovine Serum Albumin. We were able to measure the dispersion relations of collective, intra-protein phonon-like excitations in these proteins for the first time. We found that the phonon energies show a marked softening and at the same time their population increases

  3. Chiral dynamics and peripheral transverse densities Granados...

    Office of Scientific and Technical Information (OSTI)

    dynamics and peripheral transverse densities Granados, Carlos G. Uppsala University (Sweden); Weiss, Christian JLAB, Newport News, VA (United States) 72 PHYSICS OF ELEMENTARY...

  4. Chiral dynamics and peripheral transverse densities (Journal...

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Chiral dynamics and peripheral transverse densities Citation Details ... Report Number(s): JLAB-THY--13-1763; DOEOR--23177-2641 Journal ID: ISSN 1029-8479; TRN: ...

  5. Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines

    SciTech Connect (OSTI)

    Jia, Weile; Fu, Jiyun; Cao, Zongyan; Wang, Long; Chi, Xuebin; Gao, Weiguo; Wang, Lin-Wang

    2013-10-15

    Plane wave pseudopotential (PWP) density functional theory (DFT) calculation is the most widely used method for material simulations, but its absolute speed stagnated due to the inability to use large scale CPU based computers. By a drastic redesign of the algorithm, and moving all the major computation parts into GPU, we have reached a speed of 12 s per molecular dynamics (MD) step for a 512 atom system using 256 GPU cards. This is about 20 times faster than the CPU version of the code regardless of the number of CPU cores used. Our tests and analysis on different GPU platforms and configurations shed lights on the optimal GPU deployments for PWP-DFT calculations. An 1800 step MD simulation is used to study the liquid phase properties of GaInP.

  6. Chiral dynamics and peripheral transverse densities (Journal Article) |

    Office of Scientific and Technical Information (OSTI)

    SciTech Connect Journal Article: Chiral dynamics and peripheral transverse densities Citation Details In-Document Search Title: Chiral dynamics and peripheral transverse densities 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

  7. Combined local-density and dynamical mean field theory calculations...

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Combined local-density and dynamical mean ... Citation Details In-Document Search Title: Combined ... This paper reports calculations for compressed Ce (4fsup ...

  8. Chiral dynamics and peripheral transverse densities

    SciTech Connect (OSTI)

    Granados, Carlos G.; Weiss, Christian

    2014-01-01

    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.

  9. Dynamics and diffusion mechanism of low-density liquid silicon

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

    Shen, B.; Wang, Z. Y.; Dong, F.; Guo, Y. R.; Zhang, R. J.; Zheng, Y. X.; Wang, S. Y.; Wang, C. Z.; Ho, K. M.; Chen, L. Y.

    2015-11-05

    A first-order phase transition from a high-density liquid to a low-density liquid has been proposed to explain the various thermodynamic anomies of water. It also has been proposed that such liquid–liquid phase transition would exist in supercooled silicon. Computer simulation studies show that, across the transition, the diffusivity drops roughly 2 orders of magnitude, and the structures exhibit considerable tetrahedral ordering. The resulting phase is a highly viscous, low-density liquid silicon. Investigations on the atomic diffusion of such a novel form of liquid silicon are of high interest. Here we report such diffusion results from molecular dynamics simulations using themore » classical Stillinger–Weber (SW) potential of silicon. We show that the atomic diffusion of the low-density liquid is highly correlated with local tetrahedral geometries. We also show that atoms diffuse through hopping processes within short ranges, which gradually accumulate to an overall random motion for long ranges as in normal liquids. There is a close relationship between dynamical heterogeneity and hopping process. We point out that the above diffusion mechanism is closely related to the strong directional bonding nature of the distorted tetrahedral network. Here, our work offers new insights into the complex behavior of the highly viscous low density liquid silicon, suggesting similar diffusion behaviors in other tetrahedral coordinated liquids that exhibit liquid–liquid phase transition such as carbon and germanium.« less

  10. Dynamics and diffusion mechanism of low-density liquid silicon

    SciTech Connect (OSTI)

    Shen, B.; Wang, Z. Y.; Dong, F.; Guo, Y. R.; Zhang, R. J.; Zheng, Y. X.; Wang, S. Y.; Wang, C. Z.; Ho, K. M.; Chen, L. Y.

    2015-11-05

    A first-order phase transition from a high-density liquid to a low-density liquid has been proposed to explain the various thermodynamic anomies of water. It also has been proposed that such liquid–liquid phase transition would exist in supercooled silicon. Computer simulation studies show that, across the transition, the diffusivity drops roughly 2 orders of magnitude, and the structures exhibit considerable tetrahedral ordering. The resulting phase is a highly viscous, low-density liquid silicon. Investigations on the atomic diffusion of such a novel form of liquid silicon are of high interest. Here we report such diffusion results from molecular dynamics simulations using the classical Stillinger–Weber (SW) potential of silicon. We show that the atomic diffusion of the low-density liquid is highly correlated with local tetrahedral geometries. We also show that atoms diffuse through hopping processes within short ranges, which gradually accumulate to an overall random motion for long ranges as in normal liquids. There is a close relationship between dynamical heterogeneity and hopping process. We point out that the above diffusion mechanism is closely related to the strong directional bonding nature of the distorted tetrahedral network. Here, our work offers new insights into the complex behavior of the highly viscous low density liquid silicon, suggesting similar diffusion behaviors in other tetrahedral coordinated liquids that exhibit liquid–liquid phase transition such as carbon and germanium.

  11. Charged nanoparticle attraction in multivalent salt solution: A classical-fluids density functional theory and molecular dynamics study

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

    Salerno, K. Michael; Frischknecht, Amalie L.; Stevens, Mark J.

    2016-04-08

    Here, negatively charged nanoparticles (NPs) in 1:1, 1:2, and 1:3 electrolyte solutions are studied in a primitive ion model using molecular dynamics (MD) simulations and classical density functional theory (DFT). We determine the conditions for attractive interactions between the like-charged NPs. Ion density profiles and NP–NP interaction free energies are compared between the two methods and are found to be in qualitative agreement. The NP interaction free energy is purely repulsive for monovalent counterions, but can be attractive for divalent and trivalent counterions. Using DFT, the NP interaction free energy for different NP diameters and charges is calculated. The depthmore » and location of the minimum in the interaction depend strongly on the NPs’ charge. For certain parameters, the depth of the attractive well can reach 8–10 kBT, indicating that kinetic arrest and aggregation of the NPs due to electrostatic interactions is possible. Rich behavior arises from the geometric constraints of counterion packing at the NP surface. Layering of counterions around the NPs is observed and, as secondary counterion layers form the minimum of the NP–NP interaction free energy shifts to larger separation, and the depth of the free energy minimum varies dramatically. We find that attractive interactions occur with and without NP overcharging.« less

  12. Probing Electron Dynamics with the Laplacian of the Momentum Density

    SciTech Connect (OSTI)

    Sukumar, N.; MacDougall, Preston J.; Levit, M. Creon

    2012-09-24

    This chapter in the above-titled monograph presents topological analysis of the Laplacian of the electron momentum density in organic molecules. It relates topological features in this distribution to chemical and physical properties, particularly aromaticity and electron transport.

  13. Density matrix renormalization group with efficient dynamical electron correlation through range separation

    SciTech Connect (OSTI)

    Hedegård, Erik Donovan Knecht, Stefan; Reiher, Markus; Kielberg, Jesper Skau; Jensen, Hans Jørgen Aagaard

    2015-06-14

    We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electron-correlation effects in multiconfigurational electronic structure problems.

  14. Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

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

    Aradi, Bálint; Niklasson, Anders M. N.; Frauenheim, Thomas

    2015-06-26

    A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born–Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materialsmore » science, chemistry, and biology.« less

  15. Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

    SciTech Connect (OSTI)

    Aradi, Bálint; Niklasson, Anders M. N.; Frauenheim, Thomas

    2015-06-26

    A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born–Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materials science, chemistry, and biology.

  16. Light-front representation of chiral dynamics in peripheral transverse densities

    SciTech Connect (OSTI)

    Granados, Carlos G.; Weiss, Christian

    2015-07-31

    The nucleon's electromagnetic form factors are expressed in terms of the transverse densities of charge and magnetization at fixed light-front time. At peripheral transverse distances b = O(M_pi^{-1}) the densities are governed by chiral dynamics and can be calculated model-independently using chiral effective field theory (EFT). We represent the leading-order chiral EFT results for the peripheral transverse densities as overlap integrals of chiral light-front wave functions, describing the transition of the initial nucleon to soft pion-nucleon intermediate states and back. The new representation (a) explains the parametric order of the peripheral transverse densities; (b) establishes an inequality between the spin-independent and -dependent densities; (c) exposes the role of pion orbital angular momentum in chiral dynamics; (d) reveals a large left-right asymmetry of the current in a transversely polarized nucleon and suggests a simple interpretation. The light-front representation enables a first-quantized, quantum-mechanical view of chiral dynamics that is fully relativistic and exactly equivalent to the second-quantized, field-theoretical formulation. It relates the charge and magnetization densities measured in low-energy elastic scattering to the generalized parton distributions probed in peripheral high-energy scattering processes. The method can be applied to nucleon form factors of other operators, e.g. the energy-momentum tensor.

  17. Light-front representation of chiral dynamics in peripheral transverse densities

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

    Granados, Carlos G.; Weiss, Christian

    2015-07-31

    The nucleon's electromagnetic form factors are expressed in terms of the transverse densities of charge and magnetization at fixed light-front time. At peripheral transverse distances b = O(M_pi^{-1}) the densities are governed by chiral dynamics and can be calculated model-independently using chiral effective field theory (EFT). We represent the leading-order chiral EFT results for the peripheral transverse densities as overlap integrals of chiral light-front wave functions, describing the transition of the initial nucleon to soft pion-nucleon intermediate states and back. The new representation (a) explains the parametric order of the peripheral transverse densities; (b) establishes an inequality between the spin-independentmore » and -dependent densities; (c) exposes the role of pion orbital angular momentum in chiral dynamics; (d) reveals a large left-right asymmetry of the current in a transversely polarized nucleon and suggests a simple interpretation. The light-front representation enables a first-quantized, quantum-mechanical view of chiral dynamics that is fully relativistic and exactly equivalent to the second-quantized, field-theoretical formulation. It relates the charge and magnetization densities measured in low-energy elastic scattering to the generalized parton distributions probed in peripheral high-energy scattering processes. The method can be applied to nucleon form factors of other operators, e.g. the energy-momentum tensor.« less

  18. CoMD Implementation Suite in Emerging Programming Models

    Energy Science and Technology Software Center (OSTI)

    2014-09-23

    CoMD-Em is a software implementation suite of the CoMD [4] proxy app using different emerging programming models. It is intended to analyze the features and capabilities of novel programming models that could help ensure code and performance portability and scalability across heterogeneous platforms while improving programmer productivity. Another goal is to provide the authors and venders with some meaningful feedback regarding the capabilities and limitations of their models. The actual application is a classical molecularmore » dynamics (MD) simulation using either the Lennard-Jones method (LJ) or the embedded atom method (EAM) for primary particle interaction. The code can be extended to support alternate interaction models. The code is expected ro run on a wide class of heterogeneous hardware configurations like shard/distributed/hybrid memory, GPU's and any other platform supported by the underlying programming model.« less

  19. Dynamics and density distributions in a capillary-discharge waveguide with an embedded supersonic jet

    SciTech Connect (OSTI)

    Matlis, N. H. Gonsalves, A. J.; Steinke, S.; Tilborg, J. van; Shaw, B.; Mittelberger, D. E.; Geddes, C. G. R.; Matlis, E. H.; Leemans, W. P.

    2015-11-28

    We present an analysis of the gas dynamics and density distributions within a capillary-discharge waveguide with an embedded supersonic jet. This device provides a target for a laser plasma accelerator which uses longitudinal structuring of the gas-density profile to enable control of electron trapping and acceleration. The functionality of the device depends sensitively on the details of the density profile, which are determined by the interaction between the pulsed gas in the jet and the continuously-flowing gas in the capillary. These dynamics are captured by spatially resolving recombination light from several emission lines of the plasma as a function of the delay between the jet and the discharge. We provide a phenomenological description of the gas dynamics as well as a quantitative evaluation of the density evolution. In particular, we show that the pressure difference between the jet and the capillary defines three regimes of operation with qualitatively different longitudinal density profiles and show that jet timing provides a sensitive method for tuning between these regimes.

  20. miniMD v. 1.0

    Energy Science and Technology Software Center (OSTI)

    2009-06-12

    Simple parallel MD code that serves as a microapplication in the Mantevo suite. Study of computer system design and implementation, benchmarking of new and existing computer systems.

  1. Effects of the density of collision cascades: Separating contributions from dynamic annealing and energy spikes

    SciTech Connect (OSTI)

    Titov, A I; Karaseov, P A; Azarov, A Y; Kucheyev, S O

    2008-08-13

    We present a quantitative model for the efficiency of the molecular effect in damage buildup in semiconductors. Our model takes into account only one mechanism of the cascade density dependence: nonlinear energy spikes. In our three-dimensional analysis, the volume of each individual collision cascade is divided into small cubic cells, and the number of cells that have an average density of displacements above some threshold value is calculated. We assume that such cells experience a catastrophic crystalline-to-amorphous phase transition, while defects in the cells with lower displacement densities have perfect annihilation. For the two limiting cases of heavy (500 keV/atom {sup 209}Bi) and light (40 keV/atom {sup 14}N) ion bombardment of Si, theory predictions are in good agreement with experimental data for a threshold displacement density of 4.5 at.%. For intermediate density cascades produced by small 2.1 keV/amu PF{sub n} clusters, we show that dynamic annealing processes entirely dominate cascade density effects for PF{sub 2} ions, while energy spikes begin contributing in the case of PF{sub 4} cluster bombardment.

  2. Dynamic density field measurements of an explosively driven ????? phase transition in iron

    SciTech Connect (OSTI)

    Hull, L. M.; Gray, G. T.; Warthen, B. J.

    2014-07-28

    We provide a unique set of observations of the behavior of the ??? phase transition under a complex axially symmetric loading path created by sweeping a detonation wave along the end surface of a cylindrical sample. The primary data sets are the measured mass density distributions acquired at 5 independent times during the sweep of the detonation along the surface. Shocked regions and boundaries are measured, as well as regions and boundaries of elevated density (presumed to be the ??phase iron). The formation and dynamics of these regions were captured and are available for comparisons to material descriptions. We also applied 16 Photon Doppler Velocimetry probes to capture the free surface velocity along a discrete set of radially distributed points in order to compare and correlate the density measurements with previous shock wave studies. The velocimetry data are in nearly exact agreement with previous shock wave studies of the ??? phase transition, the density distributions, while generally in agreement with expectations evolved from the shock wave studies, show that the epsilon phase is generated in regions of high shear stress but at hydrostatic stresses below the typically quoted 13?GPa value. The density field measurements are particularly useful for observing the effects of the forward and reverse transformation kinetics, as well as the reverse transformation hysteresis.

  3. Coupled-Channels Density-Matrix Approach to Low-Energy Nuclear Reaction Dynamics

    SciTech Connect (OSTI)

    Diaz-Torres, Alexis

    2011-10-28

    Atomic nuclei are complex, quantum many-body systems whose structure manifests itself through intrinsic quantum states associated with different excitation modes or degrees of freedom. Collective modes (vibration and/or rotation) dominate at low energy (near the ground-state). The associated states are usually employed, within a truncated model space, as a basis in (coherent) coupled channels approaches to low-energy reaction dynamics. However, excluded states can be essential, and their effects on the open (nuclear) system dynamics are usually treated through complex potentials. Is this a complete description of open system dynamics? Does it include effects of quantum decoherence? Can decoherence be manifested in reaction observables? In this contribution, I discuss these issues and the main ideas of a coupled-channels density-matrix approach that makes it possible to quantify the role and importance of quantum decoherence in low-energy nuclear reaction dynamics. Topical applications, which refer to understanding the astrophysically important collision {sup 12}C+{sup 12}C and achieving a unified quantum dynamical description of relevant reaction processes of weakly-bound nuclei, are highlighted.

  4. The dynamical masses, densities, and star formation scaling relations of Lyα galaxies

    SciTech Connect (OSTI)

    Rhoads, James E.; Malhotra, Sangeeta; Richardson, Mark L. A.; McLinden, Emily M.; Finkelstein, Steven L.; Fynbo, Johan P. U.; Tilvi, Vithal S.

    2014-01-01

    We present the first dynamical mass measurements for Lyα galaxies at high redshift, based on velocity dispersion measurements from rest-frame optical emission lines and size measurements from Hubble Space Telescope imaging, for nine galaxies drawn from four surveys. We use these measurements to study Lyα galaxies in the context of galaxy scaling relations. The resulting dynamical masses range from 10{sup 9} to 10{sup 10} M {sub ☉}. We also fit stellar population models to our sample and use them to place the Lyα sample on a stellar mass versus line width relation. The Lyα galaxies generally follow the same scaling relation as star-forming galaxies at lower redshift, although, lower stellar mass fits are also acceptable in ∼1/3 of the Lyα galaxies. Using the dynamical masses as an upper limit on gas mass, we show that Lyα galaxies have unusually active star formation for their gas mass surface density. This behavior is consistent with what is observed in starburst galaxies, despite the typically smaller masses and sizes of the Lyα galaxy population. Finally, we examine the mass densities of these galaxies and show that their future evolution likely requires dissipational ('wet') merging. In short, we find that Lyα galaxies are low-mass cousins of larger starbursts.

  5. Structure and dynamics in liquid bismuth and Bi{sub n} clusters: A density functional study

    SciTech Connect (OSTI)

    Akola, J.; Atodiresei, N.; Kalikka, J.; Larrucea, J.; Jones, R. O.

    2014-11-21

    Density functional/molecular dynamics simulations with more than 500 atoms have been performed on liquid bismuth at 573, 773, 923, and 1023 K and on neutral Bi clusters with up to 14 atoms. There are similar structural patterns (coordination numbers, bond angles, and ring patterns) in the liquid and the clusters, with significant differences from the rhombohedral crystalline form. We study the details of the structure (structure factor, pair, and cavity distribution functions) and dynamical properties (vibration frequencies, diffusion constants, power spectra), and compare with experimental results where available. While the three short covalent bonds typical to pnictogens are characteristic in both liquid and clusters, the number of large voids and the total cavity volume is much larger in the liquid at 1023 K, with larger local concentration variations. The inclusion of spin-orbit coupling results in a lowering of the cohesive energies in Bi{sub n} clusters of 0.3–0.5 eV/atom.

  6. Quadrupole collective dynamics from energy density functionals: Collective Hamiltonian and the interacting boson model

    SciTech Connect (OSTI)

    Nomura, K.; Vretenar, D.; Niksic, T.; Otsuka, T.; Shimizu, N.

    2011-07-15

    Microscopic energy density functionals have become a standard tool for nuclear structure calculations, providing an accurate global description of nuclear ground states and collective excitations. For spectroscopic applications, this framework has to be extended to account for collective correlations related to restoration of symmetries broken by the static mean field, and for fluctuations of collective variables. In this paper, we compare two approaches to five-dimensional quadrupole dynamics: the collective Hamiltonian for quadrupole vibrations and rotations and the interacting boson model (IBM). The two models are compared in a study of the evolution of nonaxial shapes in Pt isotopes. Starting from the binding energy surfaces of {sup 192,194,196}Pt, calculated with a microscopic energy density functional, we analyze the resulting low-energy collective spectra obtained from the collective Hamiltonian, and the corresponding IBM Hamiltonian. The calculated excitation spectra and transition probabilities for the ground-state bands and the {gamma}-vibration bands are compared to the corresponding sequences of experimental states.

  7. Dynamics of ionization-induced electron injection in the high density regime of laser wakefield acceleration

    SciTech Connect (OSTI)

    Desforges, F. G.; Paradkar, B. S. Ju, J.; Audet, T. L.; Maynard, G.; Cros, B.; Hansson, M.; Senje, L.; Persson, A.; Lundh, O.; Wahlström, C.-G.; Dobosz-Dufrénoy, S.; Monot, P.; Vay, J.-L.

    2014-12-15

    The dynamics of ionization-induced electron injection in high density (∼1.2 × 10{sup 19} cm{sup −3}) regime of laser wakefield acceleration is investigated by analyzing the betatron X-ray emission. In such high density operation, the laser normalized vector potential exceeds the injection-thresholds of both ionization-injection and self-injection due to self-focusing. In this regime, direct experimental evidence of early on-set of ionization-induced injection into the plasma wave is given by mapping the X-ray emission zone inside the plasma. Particle-In-Cell simulations show that this early on-set of ionization-induced injection, due to its lower trapping threshold, suppresses the trapping of self-injected electrons. A comparative study of the electron and X-ray properties is performed for both self-injection and ionization-induced injection. An increase of X-ray fluence by at least a factor of two is observed in the case of ionization-induced injection due to increased trapped charge compared to self-injection mechanism.

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

    Office of Legacy Management (LM)

    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

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

    Office of Legacy Management (LM)

    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

  10. Computation of shear viscosity of colloidal suspensions by SRD-MD

    SciTech Connect (OSTI)

    Laganapan, A. M. K.; Videcoq, A. Bienia, M.; Ala-Nissila, T.; Bochicchio, D.; Ferrando, R.

    2015-04-14

    The behaviour of sheared colloidal suspensions with full hydrodynamic interactions (HIs) is numerically studied. To this end, we use the hybrid stochastic rotation dynamics-molecular dynamics (SRD-MD) method. The shear viscosity of colloidal suspensions is computed for different volume fractions, both for dilute and concentrated cases. We verify that HIs help in the collisions and the streaming of colloidal particles, thereby increasing the overall shear viscosity of the suspension. Our results show a good agreement with known experimental, theoretical, and numerical studies. This work demonstrates the ability of SRD-MD to successfully simulate transport coefficients that require correct modelling of HIs.

  11. Detonation shock dynamics calibration for pBX 9502 with temperature, density, and material lot variations

    SciTech Connect (OSTI)

    Hill, Larry G; Aslam, Tariq D

    2010-01-01

    We present a methodology for scaling the detonation shock dynamics D{sub n}[{kappa}] calibration function to accommodate variations in the HE starting material. We apply our model to the insensitive TATB-based explosive PBX 9502, for which we have enough front curvature rate stick data to characterize three material attributes: initial temperature T{sub 0}, nominal density {rho}{sub 0}, and manufacturing lot (representing different microstructures). A useful feature of the model is that it returns an absolute estimate for the reaction zone thickness, {delta}. Lacking demonstrated material metrics(s), we express microstructural variation indirectly, in terms of its effect on {delta}. This results in a D{sub n}[{kappa}] function that depends on T{sub 0}, {rho}{sub 0}, and {delta}. After examining the separate effects of each parameter on D{sub n}[{kappa}], we compute an arc geometry as a validation problem. We compare the calculation to a PBX 9502 arc experiment that was pressed from one of the calibrated HE lots. The agreement between the model and experiment is excellent. We compute worst, nominal, and best-performing material parameter combinations to show how much difference accrues throughout the arc.

  12. Conformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering

    SciTech Connect (OSTI)

    Wall, Michael E.; Van Benschoten, Andrew H.; Sauter, Nicholas K.; Adams, Paul D.; Fraser, James S.; Terwilliger, Thomas C.

    2014-12-01

    X-ray diffraction from protein crystals includes both sharply peaked Bragg reflections and diffuse intensity between the peaks. The information in Bragg scattering is limited to what is available in the mean electron density. The diffuse scattering arises from correlations in the electron density variations and therefore contains information about collective motions in proteins. Previous studies using molecular-dynamics (MD) simulations to model diffuse scattering have been hindered by insufficient sampling of the conformational ensemble. To overcome this issue, we have performed a 1.1-?s MD simulation of crystalline staphylococcal nuclease, providing 100-fold more sampling than previous studies. This simulation enables reproducible calculations of the diffuse intensity and predicts functionally important motions, including transitions among at least eight metastable states with different active-site geometries. The total diffuse intensity calculated using the MD model is highly correlated with the experimental data. In particular, there is excellent agreement for the isotropic component of the diffuse intensity, and substantial but weaker agreement for the anisotropic component. The decomposition of the MD model into protein and solvent components indicates that protein–solvent interactions contribute substantially to the overall diffuse intensity. In conclusion, diffuse scattering can be used to validate predictions from MD simulations and can provide information to improve MD models of protein motions.

  13. Conformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering

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

    Wall, Michael E.; Van Benschoten, Andrew H.; Sauter, Nicholas K.; Adams, Paul D.; Fraser, James S.; Terwilliger, Thomas C.

    2014-12-01

    X-ray diffraction from protein crystals includes both sharply peaked Bragg reflections and diffuse intensity between the peaks. The information in Bragg scattering is limited to what is available in the mean electron density. The diffuse scattering arises from correlations in the electron density variations and therefore contains information about collective motions in proteins. Previous studies using molecular-dynamics (MD) simulations to model diffuse scattering have been hindered by insufficient sampling of the conformational ensemble. To overcome this issue, we have performed a 1.1-μs MD simulation of crystalline staphylococcal nuclease, providing 100-fold more sampling than previous studies. This simulation enables reproducible calculationsmore » of the diffuse intensity and predicts functionally important motions, including transitions among at least eight metastable states with different active-site geometries. The total diffuse intensity calculated using the MD model is highly correlated with the experimental data. In particular, there is excellent agreement for the isotropic component of the diffuse intensity, and substantial but weaker agreement for the anisotropic component. The decomposition of the MD model into protein and solvent components indicates that protein–solvent interactions contribute substantially to the overall diffuse intensity. In conclusion, diffuse scattering can be used to validate predictions from MD simulations and can provide information to improve MD models of protein motions.« less

  14. Impact of the pedestal plasma density on dynamics of edge localized mode crashes and energy loss scaling

    SciTech Connect (OSTI)

    Xu, X. Q.; Ma, J. F.; Li, G. Q.

    2014-12-15

    The latest BOUT++ studies show an emerging understanding of dynamics of edge localized mode (ELM) crashes and the consistent collisionality scaling of ELM energy losses with the world multi-tokamak database. A series of BOUT++ simulations are conducted to investigate the scaling characteristics of the ELM energy losses vs collisionality via a density scan. Linear results demonstrate that as the pedestal collisionality decreases, the growth rate of the peeling-ballooning modes decreases for high n but increases for low n (1?density plays a major role in determining the ELM energy loss through its effect on the edge bootstrap current and ion diamagnetic stabilization. The critical trend emerges as a transition (1) linearly from ballooning-dominated states at high collisionality to peeling-dominated states at low collisionality with decreasing density and (2) nonlinearly from turbulence spreading dynamics at high collisionality into avalanche-like dynamics at low collisionality.

  15. Impact of the pedestal plasma density on dynamics of edge localized mode crashes and energy loss scaling

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

    Xu, X. Q.; Ma, J. F.; Li, G. Q.

    2014-12-29

    The latest BOUT++ studies show an emerging understanding of dynamics of edge localized mode(ELM) crashes and the consistent collisionality scaling of ELMenergy losses with the world multi-tokamak database. A series of BOUT++ simulations are conducted to investigate the scaling characteristics of the ELMenergy losses vs collisionality via a density scan. Moreover, the linear results demonstrate that as the pedestal collisionality decreases, the growth rate of the peeling-ballooning modes decreases for high n but increases for low n (1 < n < 5), therefore the width of the growth rate spectrum γ(n) becomes narrower and the peak growth shifts to lowermore » n. For nonlinear BOUT++ simulations show a two-stage process of ELM crash evolution of (i) initial bursts of pressure blob and void creation and (ii) inward void propagation. The inward void propagation stirs the top of pedestal plasma and yields an increasing ELM size with decreasing collisionality after a series of micro-bursts. The pedestal plasma density plays a major role in determining the ELMenergy loss through its effect on the edge bootstrap current and ion diamagnetic stabilization. Finally, the critical trend emerges as a transition (1) linearly from ballooning-dominated states at high collisionality to peeling-dominated states at low collisionality with decreasing density and (2) nonlinearly from turbulence spreading dynamics at high collisionality into avalanche-like dynamics at low collisionality.« less

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

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

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

    2015-02-27

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

  17. Alfred L. Frechette, M.D. COYYISIIONE~

    Office of Legacy Management (LM)

    Alfred L. Frechette, M.D. - COYYISIIONE~ , 5i7 StrcOm 02X/ Room 770 Tel: (6171 727-2660 October 15. 1979 \+ * Dr. William Mot? DOE Environmental Control Division ' Mail Stop E2Gl Washington, D.C. 20545 Re: Uranium in the Woburn Dump Dear Dr. Mott: The Massachusetts Department of Public Health has been informed that uranium ore was disposed of in a dump site in Woburn, Massachusetts sometime in 1960. x. -.. ' The National Lead Company, was under contract with a federal agency to assay uranium ore

  18. Particle visualization in high-power impulse magnetron sputtering. II. Absolute density dynamics

    SciTech Connect (OSTI)

    Britun, Nikolay Palmucci, Maria; Konstantinidis, Stephanos; Snyders, Rony

    2015-04-28

    Time-resolved characterization of an Ar-Ti high-power impulse magnetron sputtering discharge has been performed. The present, second, paper of the study is related to the discharge characterization in terms of the absolute density of species using resonant absorption spectroscopy. The results on the time-resolved density evolution of the neutral and singly-ionized Ti ground state atoms as well as the metastable Ti and Ar atoms during the discharge on- and off-time are presented. Among the others, the questions related to the inversion of population of the Ti energy sublevels, as well as to re-normalization of the two-dimensional density maps in terms of the absolute density of species, are stressed.

  19. DOE - Office of Legacy Management -- W R Grace Co - Curtis Bay - MD 01

    Office of Legacy Management (LM)

    Co - Curtis Bay - MD 01 FUSRAP Considered Sites W.R. Grace Co., MD Alternate Name(s): W.R. Grace Rare Earths, Inc. Davison Chemical Division Curtis Bay Plant MD.01-2 MD.01-3 Location: Curtis Bay, Baltimore, Maryland MD.01-2 Historical Operations: Conducted developmental research and thorium extraction from monazite ore for AEC. MD.01-6 Eligibility Determination: Eligible MD.01-2 Radiological Survey(s): Assessment Surveys MD.01-3 MD.01-4 MD.01-5 MD.01-6 Site Status: Cleanup in progress by U.S.

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

    SciTech Connect (OSTI)

    Rowland, Joel C; Hilley, George E; Fildani, Andrea

    2009-01-01

    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

  1. Micromagnetic analysis of dynamical bubble-like solitons based on the time domain evolution of the topological density

    SciTech Connect (OSTI)

    Puliafito, Vito Azzerboni, Bruno; Finocchio, Giovanni; Torres, Luis; Ozatay, Ozhan

    2014-05-07

    Dynamical bubble-like solitons have been recently investigated in nanocontact-based spin-torque oscillators with a perpendicular free layer. Those magnetic configurations can be excited also in different geometries as long as they consist of perpendicular materials. Thus, in this paper, a systematic study of the influence of both external field and high current on that kind of dynamics is performed for a spin-valve point-contact geometry where both free and fixed layers present strong perpendicular anisotropy. The usage of the topological density tool highlights the excitation of complex bubble/antibubble configurations. In particular, at high currents, a deformation of the soliton and its simultaneous shift from the contact area are observed and can be ascribable to the Oersted field. Results provide further detailed information on the excitation of solitons in perpendicular materials for application in spintronics, magnonics, and domain wall logic.

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

    SciTech Connect (OSTI)

    Marquez, Ariel; Gonzalez, Jose; Tarifeno-Saldivia, Ariel; Pavez, Cristian; Soto, Leopoldo; Clausse, Alejandro

    2012-01-15

    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.

  3. Dynamic density functional theory with hydrodynamic interactions: Theoretical development and application in the study of phase separation in gas-liquid systems

    SciTech Connect (OSTI)

    Kikkinides, E. S.; Monson, P. A.

    2015-03-07

    Building on recent developments in dynamic density functional theory, we have developed a version of the theory that includes hydrodynamic interactions. This is achieved by combining the continuity and momentum equations eliminating velocity fields, so the resulting model equation contains only terms related to the fluid density and its time and spatial derivatives. The new model satisfies simultaneously continuity and momentum equations under the assumptions of constant dynamic or kinematic viscosity and small velocities and/or density gradients. We present applications of the theory to spinodal decomposition of subcritical temperatures for one-dimensional and three-dimensional density perturbations for both a van der Waals fluid and for a lattice gas model in mean field theory. In the latter case, the theory provides a hydrodynamic extension to the recently studied dynamic mean field theory. We find that the theory correctly describes the transition from diffusive phase separation at short times to hydrodynamic behaviour at long times.

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

    Office of Legacy Management (LM)

    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

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

    SciTech Connect (OSTI)

    Morzan, Uriel N.; Ramírez, Francisco F.; Scherlis, Damián A. E-mail: mcgl@qb.ffyb.uba.ar; Lebrero, Mariano C. González E-mail: mcgl@qb.ffyb.uba.ar

    2014-04-28

    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.

  6. The density matrix functional approach to electron correlation: Dynamic and nondynamic correlation along the full dissociation coordinate

    SciTech Connect (OSTI)

    Mentel, ?. M.; Meer, R. van; Gritsenko, O. V.; Baerends, E. J.

    2014-06-07

    For chemistry an accurate description of bond weakening and breaking is vital. The great advantage of density matrix functionals, as opposed to density functionals, is their ability to describe such processes since they naturally cover both nondynamical and dynamical correlation. This is obvious in the Löwdin-Shull functional, the exact natural orbital functional for two-electron systems. We present in this paper extensions of this functional for the breaking of a single electron pair bond in N-electron molecules, using LiH, BeH{sup +}, and Li{sub 2} molecules as prototypes. Attention is given to the proper formulation of the functional in terms of not just J and K integrals but also the two-electron L integrals (K integrals with a different distribution of the complex conjugation of the orbitals), which is crucial for the calculation of response functions. Accurate energy curves are obtained with extended Löwdin-Shull functionals along the complete dissociation coordinate using full CI calculations as benchmark.

  7. American Physical Society March Meeting (Baltimore, MD) - JCAP

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

    American Physical Society March Meeting (Baltimore, MD) American Physical Society March Meeting (Baltimore, MD) Mon, Mar 14, 2016 8:00am 08:00 Fri, Mar 18, 2016 9:00am 09:00 Baltimore Convention Center 1 W Pratt St Baltimore, MD 21201 United States Bryan Beckingham and Daniel Miller, "Quantitative Monitoring of Membrane Permeation via In-Situ ATR FT-IR Spectroscopy" Abstract: Ion conducting membranes are of interest for various energy applications including fuel cells and artificial

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

    Office of Legacy Management (LM)

    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

  9. Nonequilibrium molecular dynamics simulations of confined fluids...

    Office of Scientific and Technical Information (OSTI)

    A nonequilibrium molecular dynamics (MD) ... in a single simulation upon compression, whereas fluid molecules in the bulk ... for weak fluid -- wall interactions. ...

  10. Cummins MD & HD Accessory Hybridization CRADA -Annual Report FY15

    SciTech Connect (OSTI)

    Deter, Dean D.

    2015-10-01

    There are many areas of MD and HD vehicles that can be improved by new technologies and optimized control strategies. Component optimization and idle reduction need to be addressed, this is best done by a two part approach that includes selecting the best component technology, and/or architecture, and optimized controls that are vehicle focused. While this is a common focus in the light duty industry it has been gaining momentum in the MD and HD market as the market gets more competitive and the regulations become more stringent. When looking into systems optimization and idle reduction technologies, affected vehicle systems must first be considered, and if possible included in the new architecture to get the most benefit out of these new capabilities. Typically, when looking into idle reduction or component optimization for MD/HD, the vehicle s accessories become a prime candidate for electrification or hybridization. While this has already been studied on light duty vehicles (especially on hybrids and electric vehicles) it has not made any head way or market penetration in most MD and HD applications. If hybrids and electric MD and HD vehicles begin to break into the market this would be a necessary step into the ability to make those vehicles successful by allowing for independent, optimized operation separate from the engine.

  11. Accelerated Molecular Dynamics Methods

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

    ... Los Alamos Parallel Replica Dynamics Procedure Start clock and run thermostatted MD on ... Sum the trajectory times over all M processors. Advance simulation clock by this t sum Los ...

  12. Combined local-density and dynamical mean field theory calculations for the compressed lanthanides Ce, Pr, and Nd

    SciTech Connect (OSTI)

    McMahan, A K

    2005-03-30

    This paper reports calculations for compressed Ce (4f{sup 1}), Pr (4f{sup 2}), and Nd (4f{sup 3}) using a combination of the local-density approximation (LDA) and dynamical mean field theory (DMFT), or LDA+DMFT. The 4f moment, spectra, and the total energy among other properties are examined as functions of volume and atomic number for an assumed face-centered cubic (fcc) structure. These materials are seen to be strongly localized at ambient pressure and for compressions up through the experimentally observed fcc phases ({gamma} phase for Ce), in the sense of having fully formed Hund's rules moments and little 4f spectral weight at the Fermi level. Subsequent compression for all three lanthanides brings about significant deviation of the moments from their Hund's rules values, a growing Kondo resonance at the fermi level, an associated softening in the total energy, and quenching of the spin orbit since the Kondo resonance is of mixed spin-orbit character while the lower Hubbard band is predominantly j = 5/2. while the most dramatic changes for Ce occur within the two-phase region of the {gamma}-{alpha} volume collapse transition, as found in earlier work, those for Pr and Nd occur within the volume range of the experimentally observed distorted fcc (dfcc) phase, which is therefore seen here as transitional and not part of the localized trivalent lanthanide sequence. The experimentally observed collapse to the {alpha}-U structure in Pr occurs only on further compression, and no such collapse is found in Nd. These lanthanides start closer to the localized limit for increasing atomic number, and so the theoretical signatures noted above are also offset to smaller volume as well, which is possibly related to the measured systematics of the size of the volume collapse being 15%, 9%, and none for Ce, Pr, and Nd, respectively.

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

    Office of Legacy Management (LM)

    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

  14. Coupled-channels density-matrix approach to low-energy nuclear collision dynamics: A technique for quantifying quantum decoherence effects on reaction observables

    SciTech Connect (OSTI)

    Diaz-Torres, Alexis

    2010-11-15

    The coupled-channels density-matrix technique for nuclear reaction dynamics, which is based on the Liouville-von Neumann equation with Lindblad dissipative terms, is developed with the inclusion of full angular momentum couplings. It allows a quantitative study of the role and importance of quantum decoherence in nuclear scattering. Formulas of asymptotic observables that can reveal effects of quantum decoherence are given. A method for extracting energy-resolved scattering information from the time-dependent density matrix is introduced. As an example, model calculations are carried out for the low-energy collision of the {sup 16}O projectile on the {sup 154}Sm target.

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

    Office of Legacy Management (LM)

    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

  16. A density-functional and molecular-dynamics study on the physical properties of yttrium-doped tantalum oxynitride

    SciTech Connect (OSTI)

    Wolff, H.; Schilling, H.; Lerch, M.; Dronskowski, R. . E-mail: drons@HAL9000.ac.rwth-aachen.de

    2006-08-15

    Fluorite-type phases in the system Y-Ta-O-N have been studied using both first-principle electronic-structure calculations and molecular-dynamic simulations to validate the structural data and to explain unusual asymmetric reflection profiles observed in the experimental X-ray diffraction patterns. We provide evidence that the compounds may be macroscopically described as to represent cubic fluorite-type defect structures despite the fact that DFT calculations clearly show that all crystallographic unit cells appear as triclinically distorted. Additionally, we find that there is a minute (but hardly significant) tendency for anionic ordering at absolute zero temperature but none under reaction conditions. - Graphical abstract: Structural result of a room-temperature molecular-dynamic simulation of a supercell of Y{sub 0.125}Ta{sub 0.875}O{sub 0.875}N{open_square}{sub 0.125}.

  17. Excited-state quantum phase transitions in systems with two degrees of freedom: Level density, level dynamics, thermal properties

    SciTech Connect (OSTI)

    Stránský, Pavel; Macek, Michal; Cejnar, Pavel

    2014-06-15

    Quantum systems with a finite number of freedom degrees f develop robust singularities in the energy spectrum of excited states as the system’s size increases to infinity. We analyze the general form of these singularities for low f, particularly f=2, clarifying the relation to classical stationary points of the corresponding potential. Signatures in the smoothed energy dependence of the quantum state density and in the flow of energy levels with an arbitrary control parameter are described along with the relevant thermodynamical consequences. The general analysis is illustrated with specific examples of excited-state singularities accompanying the first-order quantum phase transition. -- Highlights: •ESQPTs found in infinite-size limit of systems with low numbers of freedom degrees f. •ESQPTs related to non-analytical evolutions of classical phase–space properties. •ESQPT signatures analyzed for general f, particularly f=2, extending known case f=1. •ESQPT signatures identified in smoothened density and flow of energy spectrum. •ESQPTs shown to induce a new type of thermodynamic anomalies.

  18. A molecular dynamics study of polymer/graphene interfacial systems

    SciTech Connect (OSTI)

    Rissanou, Anastassia N.; Harmandaris, Vagelis

    2014-05-15

    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.

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

    Office of Science (SC) Website

    of Science (SC) 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 (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting February 18 - 19, 2009 North Bethesda, MD Print Text Size: A A A FeedbackShare Page Biological and Environmental Research Advisory Committee Meeting February 18-19, 2009 North Bethesda, MD

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

    Office of Science (SC) Website

    Science (SC) 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 (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting February 23-24, 2010 Gaithersburg, MD Print Text Size: A A A FeedbackShare Page BERAC Meeting February 23-24,2010 Gaithersburg MD Agenda .pdf file (8KB) Presentations Patricia Dehmer .ppt file

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

    Office of Science (SC) Website

    Science (SC) 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 (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting October 16, 2006 North Bethesda, MD Print Text Size: A A A FeedbackShare Page BERAC Meeting October 16, 2006 North Bethesda, MD Agenda .pdf file (8KB) Presentations Jerry Elwood .ppt file

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

    Office of Science (SC) Website

    Science (SC) 1-2, 2009 Gaithersburg, MD Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting September 1-2, 2009 Gaithersburg, MD Print Text Size: A A A FeedbackShare Page BERAC Meeting September 1-2, 2009 Gaithersburg, MD Agenda .pdf file (8KB) Presentations Patricia Dehmer .ppt file

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

    Office of Science (SC) Website

    Science (SC) September 16-17, 2010 Gaithersburg, MD Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting September 16-17, 2010 Gaithersburg, MD Print Text Size: A A A FeedbackShare Page BERAC Meeting September 16-17, 2010 Gaithersburg, MD Agenda .pdf file (8KB) Presentations Anna Palmisano

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

    Office of Science (SC) Website

    (SC) 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 (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting, June 6-7, 2012 Gaithersburg, MD Print Text Size: A A A FeedbackShare Page BERAC Meeting June 6-7, 2012 Gaithersburg, MD Agenda .pdf file (424KB) Presentations Sharlene Weatherwax, BER Associate

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

    Office of Science (SC) Website

    (SC) 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 (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting, October 6-7, 2011, Rockville, MD Print Text Size: A A A FeedbackShare Page BERAC Meeting October 6-7, 2011 Rockville, MD Agenda .docx file (13KB) Presentations Sharlene Weatherwax, State of

  6. DOE Zero Energy Ready Home Case Study, Nexus EnergyHomes, Frederick, MD,

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

    Production | Department of Energy Study, Nexus EnergyHomes, Frederick, MD, Production DOE Zero Energy Ready Home Case Study, Nexus EnergyHomes, Frederick, MD, Production This urban infill community features a package of SIP walls, geothermal heat pumps, solar PV, and a proprietary energy management system. Nexus EnergyHomes - Frederick, MD (1.56 MB) More Documents & Publications Building America Whole-House Solutions for New Homes: Nexus EnergyHomes - Frederick, Maryland DOE Zero Energy

  7. Substructured multibody molecular dynamics.

    SciTech Connect (OSTI)

    Grest, Gary Stephen; Stevens, Mark Jackson; Plimpton, Steven James; Woolf, Thomas B. (Johns Hopkins University, Baltimore, MD); Lehoucq, Richard B.; Crozier, Paul Stewart; Ismail, Ahmed E.; Mukherjee, Rudranarayan M. (Rensselaer Polytechnic Institute, Troy, NY); Draganescu, Andrei I.

    2006-11-01

    We have enhanced our parallel molecular dynamics (MD) simulation software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator, lammps.sandia.gov) to include many new features for accelerated simulation including articulated rigid body dynamics via coupling to the Rensselaer Polytechnic Institute code POEMS (Parallelizable Open-source Efficient Multibody Software). We use new features of the LAMMPS software package to investigate rhodopsin photoisomerization, and water model surface tension and capillary waves at the vapor-liquid interface. Finally, we motivate the recipes of MD for practitioners and researchers in numerical analysis and computational mechanics.

  8. Influence of surface oxidation on ion dynamics and capacitance in porous and nonporous carbon electrodes

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

    Dyatkin, Boris; Zhang, Yu; Mamontov, Eugene; Kolesnikov, Alexander I.; Cheng, Yongqiang; Meyer, III, Harry M.; Cummings, Peter T.; Gogotsi, Yury G.

    2016-04-07

    Here, we investigate the influence of surface chemistry and ion confinement on capacitance and electrosorption dynamics of room-temperature ionic liquids (RTILs) in supercapacitors. Using air oxidation and vacuum annealing, we produced defunctionalized and oxygen-rich surfaces of carbide-derived carbons (CDCs) and graphene nanoplatelets (GNPs). While oxidized surfaces of porous CDCs improve capacitance and rate handling abilities of ions, defunctionalized nonporous GNPs improve charge storage densities on planar electrodes. Quasi-elastic neutron scattering (QENS) and inelastic neutron scattering (INS) probed the structure, dynamics, and orientation of RTIL ions confined in divergently functionalized pores. Oxidized, ionophilic surfaces draw ions closer to pore surfaces andmore » enhance potential-driven ion transport during electrosorption. Molecular dynamics (MD) simulations corroborated experimental data and demonstrated the significance of surface functional groups on ion orientations, accumulation densities, and capacitance.« less

  9. Dynamic

    Office of Legacy Management (LM)

    Dynamic , and Static , Res.ponse of the Government Oil Shale Mine at ' , . , Rifle, ... AND STATIC RESPONSE 'OF THE GOVERNMENT OIL SHALE MINE A T RIFLE, COLORADO, T O THE, ...

  10. Reactive MD Simulation of Shock-Induced Cavitation Damage | Argonne

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

    Leadership Computing Facility Billion atom reactive molecular dynamics simulation of nanobubble collapse in wa Billion atom reactive molecular dynamics simulation of nanobubble collapse in water near a ceramic surface under shock compression. A 2km/sec shock wave compresses the nanobubble and creates high compressive stress and novel chemical reactions (production of hydronium ions) not found under normal conditions. The simulations reveal that high pressure in the shock wave deforms the

  11. Reactive MD Simulations of Electrochemical Oxide Interfaces at Mesoscale |

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

    Argonne Leadership Computing Facility molecular dynamics demonstrating the sintering mechanism under the influence of e-field Large-scale reactive molecular dynamics demonstrating the sintering mechanism under the influence of e-field. Tailoring the properties of nanoscale oxide-based technologies such as chemical activity, efficiency, durability, and reliability requires a better understanding of the nanoscale oxide growth kinetics under various oxidation conditions, the resulting film

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

    Office of Science (SC) Website

    Science (SC) 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 (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting May 14-15, 2007 North Bethesda, MD Print Text Size: A A A FeedbackShare Page BERAC Meeting May 14-15, 2007 North Bethesda, MD Agenda .pdf file (10KB) Presentations Joyce Penner .ppt file (74KB),

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

    Office of Science (SC) Website

    Office of Science (SC) 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 (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting May 19-20, 2008 Hilton Hotel Gaithersburg, MD Print Text Size: A A A FeedbackShare Page BERAC Meeting May 19-20, 2008 Hilton Hotel Gaithersburg, MD Agenda .pdf file (17KB)

  14. Vehicle Technologies Office Merit Review 2015: Cummins MD & HD Accessory Hybridization CRADA

    Office of Energy Efficiency and Renewable Energy (EERE)

    Presentation given by Oak Ridge National Laboratory at 2015 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about Cummins MD &...

  15. Vehicle Technologies Office Merit Review 2014: Cummins MD & HD Accessory Hybridization CRADA

    Broader source: Energy.gov [DOE]

    Presentation given by Oak Ridge National Laboratory at 2014 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about Cummins MD &...

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

    Office of Science (SC) Website

    (SC) 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 (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting September 5 2008 Gaithersburg MD Print Text Size: A A A FeedbackShare Page BER September 5, 2008 Arlington, VA Agenda Presentations Peg Riley .ppt file (357KB), Life and Medical Sciences Division Committee of

  17. Structure of overheated metal clusters: MD simulation study

    SciTech Connect (OSTI)

    Vorontsov, Alexander

    2015-08-17

    The structure of overheated metal clusters appeared in condensation process was studied by computer simulation techniques. It was found that clusters with size larger than several tens of atoms have three layers: core part, intermediate dense packing layer and a gas- like shell with low density. The change of the size and structure of these layers with the variation of internal energy and the size of cluster is discussed.

  18. LDRD Final Report (08-ERD-037): Important Modes to Drive Protein MD Simulations to the Next Conformational Level

    SciTech Connect (OSTI)

    Sadigh, B

    2011-04-07

    Every action in biology is performed by dynamic proteins that convert between multiple states in order to engage their functions. Often binding to various ligands is essential for the rates of desired transitions to be enhanced. The goal of computational biology is to study these transitions and discover the different states to fully understand the protein's normal and diseased function, design drugs to target/bias specific states, and understand all of the interactions in between. We have developed a new methodology that is capable of calculating the absolute free energy of proteins while taking into account all the interactions with the solvent molecules. The efficiency of the new scheme is an order of magnitude greater than any existing technique. This method is now implemented in the massively parallel popular MD program package NAMD. This now makes it possible to calculate the relative stability of different conformational states of biological macromolecules as well as their binding free energies to various ligands.

  19. Reactive MD Simulations of Electrochemical Oxide Interfaces at Mesoscale |

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

    Argonne Leadership Computing Facility Large-scale reactive molecular dynamics demonstrating the sintering mechanism under the influence of e-field. Tailoring the properties of nanoscale oxide-based technologies such as chemical activity, efficiency, durability, and reliability requires a better understanding of the nanoscale oxide growth kinetics under various oxidation conditions, the resulting film morphology, as well as their functional properties. Subramanian Sankaranarayanan, Argonne

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

    SciTech Connect (OSTI)

    Lan, Tian; Li, Chen; Niedziela, Jennifer L; Smith, Hillary; Abernathy, Douglas L; Rossman, George; Fultz, B.

    2014-01-01

    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.

  1. Ab initio molecular dynamics simulation of pressure-induced phase transformation of BeO

    SciTech Connect (OSTI)

    Xiao, H. Y.; Duan, G.; Zu, X. T.; Weber, W. J.

    2011-05-05

    Ab initio molecular dynamics (MD) method has been used to study high pressure-induced phase transformation in BeO based on the local density approximation (LDA) and the generalized gradient approximation (GGA). Both methods show that the wurtzite (WZ) and zinc blende (ZB) BeO transforms to the rocksalt (RS) structure smoothly at high pressure. The transition pressures obtained from the LDA method are about 40 GPa larger than the GGA result for both WZ ? RS and ZB ? RS phase transformations, and the phase transformation mechanisms revealed by the LDA and GGA methods are different. For WZ ? RS phase transformations both mechanisms obtained from the LDA and GGA methods are not comparable to the previous ab initio MD simulations of WZ BeO at 700 GPa based on the GGA method. It is suggested that the phase transformation mechanisms of BeO revealed by the ab initio MD simulations are affected remarkably by the exchange–correlation functional employed and the way of applying pressure.

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

    SciTech Connect (OSTI)

    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

    2014-01-01

    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.

  3. A molecular dynamics investigation of the unusual concentration...

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

    138, 228-234 (2011) DOI: 10.1016j.micromeso.2010.09.032 Full-size image (19 K) Abstract: Molecular Dynamics (MD) simulations were carried out to determine the self-diffusivitiy,...

  4. A molecular dynamics investigation of the diffusion characteristics...

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

    137, 83-91 (2011) DOI: 10.1016j.micromeso.2010.08.026 Full-size image (36 K) Abstract: Molecular dynamics (MD) simulations are used to investigate the diffusion characteristics...

  5. Cove Point, MD Natural Gas Liquefied Natural Gas Imports from Nigeria

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

    (Million Cubic Feet) Nigeria (Million Cubic Feet) Cove Point, MD Natural Gas Liquefied Natural Gas Imports from Nigeria (Million Cubic Feet) Year Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec 2011 2,362 2013 2,590 - = No Data Reported; -- = Not Applicable; NA = Not Available; W = Withheld to avoid disclosure of individual company data. Release Date: 08/31/2016 Next Release Date: 09/30/2016 Referring Pages: U.S. Liquefied Natural Gas Imports by Point of Entry Cove Point, MD LNG Imports from

  6. Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): Time-resolved fluorescence measurements and all-atom molecular dynamics simulations

    SciTech Connect (OSTI)

    Das, Anuradha; Das, Suman; Biswas, Ranjit

    2015-01-21

    Temperature dependent relaxation dynamics, particle motion characteristics, and heterogeneity aspects of deep eutectic solvents (DESs) made of acetamide (CH{sub 3}CONH{sub 2}) and urea (NH{sub 2}CONH{sub 2}) have been investigated by employing time-resolved fluorescence measurements and all-atom molecular dynamics simulations. Three different compositions (f) for the mixture [fCH{sub 3}CONH{sub 2} + (1 − f)NH{sub 2}CONH{sub 2}] have been studied in a temperature range of 328-353 K which is ∼120-145 K above the measured glass transition temperatures (∼207 K) of these DESs but much lower than the individual melting temperature of either of the constituents. Steady state fluorescence emission measurements using probe solutes with sharply different lifetimes do not indicate any dependence on excitation wavelength in these metastable molten systems. Time-resolved fluorescence anisotropy measurements reveal near-hydrodynamic coupling between medium viscosity and rotation of a dissolved dipolar solute. Stokes shift dynamics have been found to be too fast to be detected by the time-resolution (∼70 ps) employed, suggesting extremely rapid medium polarization relaxation. All-atom simulations reveal Gaussian distribution for particle displacements and van Hove correlations, and significant overlap between non-Gaussian (α{sub 2}) and new non-Gaussian (γ) heterogeneity parameters. In addition, no stretched exponential relaxations have been detected in the simulated wavenumber dependent acetamide dynamic structure factors. All these results are in sharp contrast to earlier observations for ionic deep eutectics with acetamide [Guchhait et al., J. Chem. Phys. 140, 104514 (2014)] and suggest a fundamental difference in interaction and dynamics between ionic and non-ionic deep eutectic solvent systems.

  7. Molecular Dynamics Simulation of Thermodynamic Properties in Uranium Dioxide

    SciTech Connect (OSTI)

    Wang, Xiangyu; Wu, Bin; Gao, Fei; Li, Xin; Sun, Xin; Khaleel, Mohammad A.; Akinlalu, Ademola V.; Liu, L.

    2014-03-01

    In the present study, we investigated the thermodynamic properties of uranium dioxide (UO2) by molecular dynamics (MD) simulations. As for solid UO2, the lattice parameter, density, and enthalpy obtained by MD simulations were in good agreement with existing experimental data and previous theoretical predictions. The calculated thermal conductivities matched the experiment results at the midtemperature range but were underestimated at very low and very high temperatures. The calculation results of mean square displacement represented the stability of uranium at all temperatures and the high mobility of oxygen toward 3000 K. By fitting the diffusivity constant of oxygen with the Vogel-Fulcher-Tamman law, we noticed a secondary phase transition near 2006.4 K, which can be identified as a ‘‘strong’’ to ‘‘fragile’’ supercooled liquid or glass phase transition in UO2. By fitting the oxygen diffusion constant with the Arrhenius equation, activation energies of 2.0 and 2.7 eV that we obtained were fairly close to the recommended values of 2.3 to 2.6 eV. Xiangyu Wang, Bin Wu, Fei Gao, Xin Li, Xin Sun, Mohammed A. Khaleel, Ademola V. Akinlalu and Li Liu

  8. Soft-spring wall based non-periodic boundary conditions for non-equilibrium molecular dynamics of dense fluids

    SciTech Connect (OSTI)

    Ghatage, Dhairyashil; Tomar, Gaurav Shukla, Ratnesh K.

    2015-03-28

    Non-equilibrium molecular dynamics (MD) simulations require imposition of non-periodic boundary conditions (NPBCs) that seamlessly account for the effect of the truncated bulk region on the simulated MD region. Standard implementation of specular boundary conditions in such simulations results in spurious density and force fluctuations near the domain boundary and is therefore inappropriate for coupled atomistic-continuum calculations. In this work, we present a novel NPBC model that relies on boundary atoms attached to a simple cubic lattice with soft springs to account for interactions from particles which would have been present in an untruncated full domain treatment. We show that the proposed model suppresses the unphysical fluctuations in the density to less than 1% of the mean while simultaneously eliminating spurious oscillations in both mean and boundary forces. The model allows for an effective coupling of atomistic and continuum solvers as demonstrated through multiscale simulation of boundary driven singular flow in a cavity. The geometric flexibility of the model enables straightforward extension to nonplanar complex domains without any adverse effects on dynamic properties such as the diffusion coefficient.

  9. Mineral density volume gradients in normal and diseased human tissues

    SciTech Connect (OSTI)

    Djomehri, Sabra I.; Candell, Susan; Case, Thomas; Browning, Alyssa; Marshall, Grayson W.; Yun, Wenbing; Lau, S. H.; Webb, Samuel; Ho, Sunita P.; Aikawa, Elena

    2015-04-09

    Clinical computed tomography provides a single mineral density (MD) value for heterogeneous calcified tissues containing early and late stage pathologic formations. The novel aspect of this study is that, it extends current quantitative methods of mapping mineral density gradients to three dimensions, discretizes early and late mineralized stages, identifies elemental distribution in discretized volumes, and correlates measured MD with respective calcium (Ca) to phosphorus (P) and Ca to zinc (Zn) elemental ratios. To accomplish this, MD variations identified using polychromatic radiation from a high resolution micro-computed tomography (micro-CT) benchtop unit were correlated with elemental mapping obtained from a microprobe X-ray fluorescence (XRF) using synchrotron monochromatic radiation. Digital segmentation of tomograms from normal and diseased tissues (N=5 per group; 40-60 year old males) contained significant mineral density variations (enamel: 2820-3095mg/cc, bone: 570-1415mg/cc, cementum: 1240-1340mg/cc, dentin: 1480-1590mg/cc, cementum affected by periodontitis: 1100-1220mg/cc, hypomineralized carious dentin: 345-1450mg/cc, hypermineralized carious dentin: 1815-2740mg/cc, and dental calculus: 1290-1770mg/cc). A plausible linear correlation between segmented MD volumes and elemental ratios within these volumes was established, and Ca/P ratios for dentin (1.49), hypomineralized dentin (0.32-0.46), cementum (1.51), and bone (1.68) were observed. Furthermore, varying Ca/Zn ratios were distinguished in adapted compared to normal tissues, such as in bone (855-2765) and in cementum (595-990), highlighting Zn as an influential element in prompting observed adaptive properties. Hence, results provide insights on mineral density gradients with elemental concentrations and elemental footprints that in turn could aid in elucidating mechanistic processes for pathologic formations.

  10. Mineral density volume gradients in normal and diseased human tissues

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

    Djomehri, Sabra I.; Candell, Susan; Case, Thomas; Browning, Alyssa; Marshall, Grayson W.; Yun, Wenbing; Lau, S. H.; Webb, Samuel; Ho, Sunita P.; Aikawa, Elena

    2015-04-09

    Clinical computed tomography provides a single mineral density (MD) value for heterogeneous calcified tissues containing early and late stage pathologic formations. The novel aspect of this study is that, it extends current quantitative methods of mapping mineral density gradients to three dimensions, discretizes early and late mineralized stages, identifies elemental distribution in discretized volumes, and correlates measured MD with respective calcium (Ca) to phosphorus (P) and Ca to zinc (Zn) elemental ratios. To accomplish this, MD variations identified using polychromatic radiation from a high resolution micro-computed tomography (micro-CT) benchtop unit were correlated with elemental mapping obtained from a microprobe X-raymore » fluorescence (XRF) using synchrotron monochromatic radiation. Digital segmentation of tomograms from normal and diseased tissues (N=5 per group; 40-60 year old males) contained significant mineral density variations (enamel: 2820-3095mg/cc, bone: 570-1415mg/cc, cementum: 1240-1340mg/cc, dentin: 1480-1590mg/cc, cementum affected by periodontitis: 1100-1220mg/cc, hypomineralized carious dentin: 345-1450mg/cc, hypermineralized carious dentin: 1815-2740mg/cc, and dental calculus: 1290-1770mg/cc). A plausible linear correlation between segmented MD volumes and elemental ratios within these volumes was established, and Ca/P ratios for dentin (1.49), hypomineralized dentin (0.32-0.46), cementum (1.51), and bone (1.68) were observed. Furthermore, varying Ca/Zn ratios were distinguished in adapted compared to normal tissues, such as in bone (855-2765) and in cementum (595-990), highlighting Zn as an influential element in prompting observed adaptive properties. Hence, results provide insights on mineral density gradients with elemental concentrations and elemental footprints that in turn could aid in elucidating mechanistic processes for pathologic formations.« less

  11. MD simulations of phase stability of PuGa alloys: Effects of primary radiation defects and helium bubbles

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

    Dremov, V. V.; Sapozhnikov, F. A.; Ionov, G. V.; Karavaev, A. V.; Vorobyova, M. A.; Chung, B. W.

    2013-05-14

    We present classical molecular dynamics (MD) with Modified Embedded Atom Model (MEAM) simulations to investigate the role of primary radiation defects and radiogenic helium as factors affecting the phase stability of PuGa alloys in cooling–heating cycles at ambient pressure. The models of PuGa alloys equilibrated at ambient conditions were subjected to cooling–heating cycles in which they were initially cooled down to 100 K and then heated up to 500 K at ambient pressure. The rate of temperature change in the cycles was 10 K/ns. The simulations showed that the initial FCC phase of PuGa alloys undergo polymorphous transition in coolingmore » to a lower symmetry α'-phase. All the alloys undergo direct and reverse polymorphous transitions in the cooling–heating cycles. The alloys containing vacancies shift in both transitions to lower temperatures relative to the defect-free alloys. The radiogenic helium has much less effect on the phase stability compared to that of primary radiation defects (in spite of the fact that helium concentration is twice of that for the primary radiation defects). Lastly, this computational result agrees with experimental data on unconventional stabilization mechanism of PuGa alloys.« less

  12. DOE Zero Energy Ready Home Case Study 2013: Nexus EnergyHomes, Frederick, MD

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

    Nexus EnergyHomes Frederick, MD BUILDING TECHNOLOGIES OFFICE The U.S. Department of Energy invites home builders across the country to meet the extraordinary levels of excellence and quality specifi ed in DOE's Zero Energy Ready Home program (formerly known as Challenge Home). Every DOE Zero Energy Ready home starts with ENERGY STAR for Homes Version 3 for an energy-effi cient home built on a solid foundation of building science research. Advanced technologies are designed in to give you

  13. Representing the thermal state in time-dependent density functional theory

    SciTech Connect (OSTI)

    Modine, N. A.; Hatcher, R. M.

    2015-05-28

    Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state by a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wavefunctions are fixed by the initial state in TDDFT. We work to address this puzzle by (A) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (B) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble.

  14. Phenomenological Relativistic Energy Density Functionals

    SciTech Connect (OSTI)

    Lalazissis, G. A.; Kartzikos, S.; Niksic, T.; Paar, N.; Vretenar, D.; Ring, P.

    2009-08-26

    The framework of relativistic nuclear energy density functionals is applied to the description of a variety of nuclear structure phenomena, not only in spherical and deformed nuclei along the valley of beta-stability, but also in exotic systems with extreme isospin values and close to the particle drip-lines. Dynamical aspects of exotic nuclear structure is explored using the fully consistent quasiparticle random-phase approximation based on the relativistic Hartree-Bogoliubov model. Recent applications of energy density functionals with explicit density dependence of the meson-nucleon couplings are presented.

  15. Non-equilibrium dynamics in disordered materials: Ab initio molecular dynamics simulations

    SciTech Connect (OSTI)

    Ohmura, Satoshi; Nagaya, Kiyonobu; Yao, Makoto; Shimojo, Fuyuki

    2015-08-17

    The dynamic properties of liquid B{sub 2}O{sub 3} under pressure and highly-charged bromophenol molecule are studied by using molecular dynamics (MD) simulations based on density functional theory (DFT). Diffusion properties of covalent liquids under high pressure are very interesting in the sense that they show unexpected pressure dependence. It is found from our simulation that the magnitude relation of diffusion coefficients for boron and oxygen in liquid B{sub 2}O{sub 3} shows the anomalous pressure dependence. The simulation clarified the microscopic origin of the anomalous diffusion properties. Our simulation also reveals the dissociation mechanism in the coulomb explosion of the highly-charged bromophenol molecule. When the charge state n is 6, hydrogen atom in the hydroxyl group dissociates at times shorter than 20 fs while all hydrogen atoms dissociate when n is 8. After the hydrogen dissociation, the carbon ring breaks at about 100 fs. There is also a difference on the mechanism of the ring breaking depending on charge states, in which the ring breaks with expanding (n = 6) or shrink (n = 8)

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

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (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 Director Charlie McMillan told a gathering of energy executives today that securing the electrical grid is a major concern now and it's only becoming more serious. "If you look back at the last year, there were several hundred attacks on critical infrastructure," McMillan said, addressing attendees at the Deloitte

  17. Cove Point, MD Natural Gas Liquefied Natural Gas Imports from Norway

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

    (Million Cubic Feet) Norway (Million Cubic Feet) Cove Point, MD Natural Gas Liquefied Natural Gas Imports from Norway (Million Cubic Feet) Year Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec 2011 2,909 5,810 2,900 2014 2,621 2,995 2015 3,097 3,105 - = No Data Reported; -- = Not Applicable; NA = Not Available; W = Withheld to avoid disclosure of individual company data. Release Date: 08/31/2016 Next Release Date: 09/30/2016 Referring Pages: U.S. Liquefied Natural Gas Imports by Point of

  18. Cove Point, MD Natural Gas Liquefied Natural Gas Imports from Trinidad and

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

    Tobago (Million Cubic Feet) Trinidad and Tobago (Million Cubic Feet) Cove Point, MD Natural Gas Liquefied Natural Gas Imports from Trinidad and Tobago (Million Cubic Feet) Year Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec 2012 2,790 2013 2,776 2014 2,984 2,986 2015 2,844 3,045 - = No Data Reported; -- = Not Applicable; NA = Not Available; W = Withheld to avoid disclosure of individual company data. Release Date: 08/31/2016 Next Release Date: 09/30/2016 Referring Pages: U.S. Liquefied

  19. Cove Point, MD Natural Gas Liquefied Natural Gas Total Imports (Million

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

    Cubic Feet) Total Imports (Million Cubic Feet) Cove Point, MD Natural Gas Liquefied Natural Gas Total Imports (Million Cubic Feet) Year Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec 2014 2,984 2,621 5,981 2015 2,844 3,045 3,097 3,105 - = No Data Reported; -- = Not Applicable; NA = Not Available; W = Withheld to avoid disclosure of individual company data. Release Date: 08/31/2016 Next Release Date: 09/30/2016 Referring Pages: U.S. Liquefied Natural Gas Imports by Point of Entry Cove Point,

  20. Price of Cove Point, MD Natural Gas LNG Imports from Algeria (Dollars per

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

    Thousand Cubic Feet) 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 Year-5 Year-6 Year-7 Year-8 Year-9 1990's NA 2000's NA NA NA 4.79 6.32 8.38 8.48 7.50 -- -- 2010's -- - = No Data Reported; -- = Not Applicable; NA = Not Available; W = Withheld to avoid disclosure of individual company data. Release Date: 08/31/2016 Next Release Date: 09/30/2016 Referring

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

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

    per Thousand Cubic Feet) 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 Year-3 Year-4 Year-5 Year-6 Year-7 Year-8 Year-9 2000's -- 11.66 7.83 7.22 7.46 4.20 2010's 5.49 -- -- -- -- - = No Data Reported; -- = Not Applicable; NA = Not Available; W = Withheld to avoid disclosure of individual company data. Release Date: 08/31/2016 Next Release Date: 09/30/2016

  2. 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

  3. Chiral dynamics and peripheral transverse densities (Journal...

    Office of Scientific and Technical Information (OSTI)

    ... Resource Relation: Journal Name: Journal of High Energy Physics (Online); Journal Volume: 1401 Publisher: Springer Berlin Research Org: Thomas Jefferson National Accelerator ...

  4. X-ray scattering measurements of dissociation-induced metallization of dynamically compressed deuterium

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

    Davis, P.; Döppner, T.; Rygg, J. R.; Fortmann, C.; Divol, L.; Pak, A.; Fletcher, L.; Becker, A.; Holst, B.; Sperling, P.; et al

    2016-04-18

    Hydrogen, the simplest element in the universe, has a surprisingly complex phase diagram. Because of applications to planetary science, inertial confinement fusion and fundamental physics, its high-pressure properties have been the subject of intense study over the past two decades. While sophisticated static experiments have probed hydrogen’s structure at ever higher pressures, studies examining the higher-temperature regime using dynamic compression have mostly been limited to optical measurement techniques. Here we present spectrally resolved x-ray scattering measurements from plasmons in dynamically compressed deuterium. Combined with Compton scattering, and velocity interferometry to determine shock pressure and mass density, this allows us tomore » extract ionization state as a function of compression. Finally, the onset of ionization occurs close in pressure to where density functional theory-molecular dynamics (DFT-MD) simulations show molecular dissociation, suggesting hydrogen transitions from a molecular and insulating fluid to a conducting state without passing through an intermediate atomic phase.« less

  5. Comparison of binary collision approximation and molecular dynamics for displacement cascades in GaAs.

    SciTech Connect (OSTI)

    Foiles, Stephen Martin

    2011-10-01

    The predictions of binary collision approximation (BCA) and molecular dynamics (MD) simulations of displacement cascades in GaAs are compared. There are three issues addressed in this work. The first is the optimal choice of the effective displacement threshold to use in the BCA calculations to obtain the best agreement with MD results. Second, the spatial correlations of point defects are compared. This is related to the level of clustering that occurs for different types of radiation. Finally, the size and structure of amorphous zones seen in the MD simulations is summarized. BCA simulations are not able to predict the formation of amorphous material.

  6. α-tocopherol is well designed to protect polyunsaturated phospholipids: MD simulations

    SciTech Connect (OSTI)

    Leng, Xiaoling; Kinnun, Jacob A.; Marquardt, Drew; Ghefli, Mikel; Kucerka, Norbert; Katsaras, John; Atkinson, Jeffrey; Harroun, Thad A.; Feller, Scott E.; Wassall, Stephen

    2015-10-20

    Here, the presumptive function for alpha-tocopherol (αtoc) in membranes is to protect polyunsaturated lipids against oxidation. Although the chemistry of the process is well established, the role played by molecular structure that we address here with atomistic molecular-dynamics simulations remains controversial. The simulations were run in the constant particle NPT ensemble on hydrated lipid bilayers composed of SDPC (1-stearoyl-2-docosahexaenoylphosphatidylcholine, 18:0-22:6PC) and SOPC (1-stearoyl-2-oleoylphosphatidylcholine, 18:0-18:1PC) in the presence of 20 mol % αtoc at 37°C. SDPC with SA (stearic acid) for the sn-1 chain and DHA (docosahexaenoic acid) for the sn-2 chain is representative of polyunsaturated phospholipids, while SOPC with OA (oleic acid) substituted for the sn-2 chain serves as a monounsaturated control. Solid-state 2H nuclear magnetic resonance and neutron diffraction experiments provide validation. The simulations demonstrate that high disorder enhances the probability that DHA chains at the sn-2 position in SDPC rise up to the bilayer surface, whereby they encounter the chromanol group on αtoc molecules. This behavior is reflected in the van der Waals energy of interaction between αtoc and acyl chains, and illustrated by density maps of distribution for acyl chains around αtoc molecules that were constructed. An ability to more easily penetrate deep into the bilayer is another attribute conferred upon the chromanol group in αtoc by the high disorder possessed by DHA. By examining the trajectory of single molecules, we found that αtoc flip-flops across the SDPC bilayer on a submicrosecond timescale that is an order-of-magnitude greater than in SOPC. Our results reveal mechanisms by which the sacrificial hydroxyl group on the chromanol group can trap lipid peroxyl radicals within the interior and near the surface of a polyunsaturated membrane. At the same time, water-soluble reducing agents that regenerate αtoc can access the

  7. α-tocopherol is well designed to protect polyunsaturated phospholipids: MD simulations

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

    Leng, Xiaoling; Kinnun, Jacob A.; Marquardt, Drew; Ghefli, Mikel; Kucerka, Norbert; Katsaras, John; Atkinson, Jeffrey; Harroun, Thad A.; Feller, Scott E.; Wassall, Stephen

    2015-10-20

    Here, the presumptive function for alpha-tocopherol (αtoc) in membranes is to protect polyunsaturated lipids against oxidation. Although the chemistry of the process is well established, the role played by molecular structure that we address here with atomistic molecular-dynamics simulations remains controversial. The simulations were run in the constant particle NPT ensemble on hydrated lipid bilayers composed of SDPC (1-stearoyl-2-docosahexaenoylphosphatidylcholine, 18:0-22:6PC) and SOPC (1-stearoyl-2-oleoylphosphatidylcholine, 18:0-18:1PC) in the presence of 20 mol % αtoc at 37°C. SDPC with SA (stearic acid) for the sn-1 chain and DHA (docosahexaenoic acid) for the sn-2 chain is representative of polyunsaturated phospholipids, while SOPC with OAmore » (oleic acid) substituted for the sn-2 chain serves as a monounsaturated control. Solid-state 2H nuclear magnetic resonance and neutron diffraction experiments provide validation. The simulations demonstrate that high disorder enhances the probability that DHA chains at the sn-2 position in SDPC rise up to the bilayer surface, whereby they encounter the chromanol group on αtoc molecules. This behavior is reflected in the van der Waals energy of interaction between αtoc and acyl chains, and illustrated by density maps of distribution for acyl chains around αtoc molecules that were constructed. An ability to more easily penetrate deep into the bilayer is another attribute conferred upon the chromanol group in αtoc by the high disorder possessed by DHA. By examining the trajectory of single molecules, we found that αtoc flip-flops across the SDPC bilayer on a submicrosecond timescale that is an order-of-magnitude greater than in SOPC. Our results reveal mechanisms by which the sacrificial hydroxyl group on the chromanol group can trap lipid peroxyl radicals within the interior and near the surface of a polyunsaturated membrane. At the same time, water-soluble reducing agents that regenerate αtoc can access

  8. Two worlds collide: Image analysis methods for quantifying structural variation in cluster molecular dynamics

    SciTech Connect (OSTI)

    Steenbergen, K. G.; Gaston, N.

    2014-02-14

    Inspired by methods of remote sensing image analysis, we analyze structural variation in cluster molecular dynamics (MD) simulations through a unique application of the principal component analysis (PCA) and Pearson Correlation Coefficient (PCC). The PCA analysis characterizes the geometric shape of the cluster structure at each time step, yielding a detailed and quantitative measure of structural stability and variation at finite temperature. Our PCC analysis captures bond structure variation in MD, which can be used to both supplement the PCA analysis as well as compare bond patterns between different cluster sizes. Relying only on atomic position data, without requirement for a priori structural input, PCA and PCC can be used to analyze both classical and ab initio MD simulations for any cluster composition or electronic configuration. Taken together, these statistical tools represent powerful new techniques for quantitative structural characterization and isomer identification in cluster MD.

  9. Representing the thermal state in time-dependent density functional theory

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

    Modine, N. A.; Hatcher, R. M.

    2015-05-28

    Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state bymore » a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wave functions are fixed by the initial state in TDDFT. Two key questions involve (1) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (2) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble. In Section II, we will address these questions by first demonstrating that thermodynamic

  10. Representing the thermal state in time-dependent density functional theory

    SciTech Connect (OSTI)

    Modine, N. A.; Hatcher, R. M.

    2015-05-28

    Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state by a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wave functions are fixed by the initial state in TDDFT. Two key questions involve (1) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (2) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble. In Section II, we will address these questions by first demonstrating that thermodynamic expectations

  11. Origin State>> CA ID ID ID IL KY MD NM NM NY NY OH SC TN TN

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

    MD NM NM NY NY OH SC TN TN TN, WA, CA TN TN TN TN TX Total Shipments by Route Lawrence Livermore National Laboratory Advanced Mixed Waste Treatment Project Batelle Energy Alliance Idaho National Laboratory Argonne National Laboratory Paducah Gaseous Diffusion Plant Aberdeen Proving Ground Los Alamos National Laboratory Sandia National Laboratory Brookhaven National Laboratory West Valley Environmental Services Portsmouth Gaseous Diffusion Plant Savannah River Site Duratek/Energy Solutions Babcox

  12. Hai Wang, Z. Hua, W. Lua, M.D. Thouless - Department of Mechanical Engineering, and Department of Materials

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

    Hai Wang, Z. Hua, W. Lua, M.D. Thouless - Department of Mechanical Engineering, and Department of Materials Science and Engineering, University of Michigan One of the fundamental challenges of multi-scale modeling is the integration of atomistic-scale effects to continuum scale calculations. For example, the analysis of creep deformation requires continuum-level finite-element calculations to compute local stresses and temperatures which are then used in atomistic models to determine local atom

  13. Kinetic energy deficit in the symmetric fission of /sup 259/Md. [Light particle emission in /sup 256/Fm fission

    SciTech Connect (OSTI)

    Hulet, E.K.; Wild, J.F.; Lougheed, R.W.; Baisden, P.A.; Dougan, R.J.; Mustafa, M.G.

    1980-10-01

    The fragment energies of about 725 coincidence events have now been observed in the spontaneous fission (SF) decay of 105-min /sup 259/Md since its discovery in 1977. The fission of /sup 259/Md is characterized by a symmetric mass distribution, similar to those of /sup 258/Fm and /sup 259/Fm, but with a broad total kinetic energy (anti TKE) distribution which peaks at about 195 MeV, in contrast to those of /sup 258/Fm and /sup 259/Fm, for which the anti TKE is about 240 MeV. This kinetic energy deficit, approx. 40 MeV, has been postulated to be due to the emission of hydrogen-like particles by /sup 259/Md at the scission point in a large fraction of the fissions, leaving the residual fissioning nucleus with 100 protons. The residual nucleus would then be able to divide into two ultrastable tin-like fission fragments, but with less kinetic energy than that observed in the SF of /sup 258/Fm and /sup 259/Fm, because of binding-energy losses and a reduction in the Coulomb repulsion of the major fragments. To test this hypothesis, counter-telescope experiments aimed at detecting and identifying these light particles were performed. In 439 SF events 3 + 3 protons of the appropriate energy were observed, too few to account for the kinetic energy deficit in the fission of /sup 259/Md. There seems to be no explanation for this problem within the framework of current fission theory. These results are discussed along with preliminary measurements of light-particle emission in the SF of /sup 256/Fm. 5 figures.

  14. Developing a Dynamic Pharmacophore Model for HIV-1 Integrase

    SciTech Connect (OSTI)

    Carlson, Heather A.; Masukawa, Keven M.; Rubins, Kathleen; Bushman, Frederic; Jorgensen, William L.; Lins, Roberto; Briggs, James; Mccammon, Andy

    2000-05-11

    We present the first receptor-based pharmacophore model for HIV-1 integrase. The development of ''dynamic'' pharmacophore models is a new method that accounts for the inherent flexibility of the active site and aims to reduce the entropic penalties associated with binding a ligand. Furthermore, this new drug discovery method overcomes the limitation of an incomplete crystal structure of the target protein. A molecular dynamics (MD) simulation describes the flexibility of the uncomplexed protein. Many conformational models of the protein are saved from the MD simulations and used in a series of multi-unit search for interacting conformers (MUSIC) simulations. MUSIC is a multiple-copy minimization method, available in the BOSS program; it is used to determine binding regions for probe molecules containing functional groups that complement the active site. All protein conformations from the MD are overlaid, and conserved binding regions for the probe molecules are identified. Those conserved binding regions define the dynamic pharmacophore model. Here, the dynamic model is compared to known inhibitors of the integrase as well as a three-point, ligand-based pharmacophore model from the literature. Also, a ''static'' pharmacophore model was determined in the standard fashion, using a single crystal structure. Inhibitors thought to bind in the active site of HIV-1 integrase fit the dynamic model but not the static model. Finally, we have identified a set of compounds from the Available Chemicals Directory that fit the dynamic pharmacophore model, and experimental testing of the compounds has confirmed several new inhibitors.

  15. Visualization of electronic density

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

    Grosso, Bastien; Cooper, Valentino R.; Pine, Polina; Hashibon, Adham; Yaish, Yuval; Adler, Joan

    2015-04-22

    An atom’s volume depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent numerical algorithms and packages to calculate it for other materials. 3D visualization of charge density is challenging, especially when several molecular/atomic levels are intertwined in space. We explore several approaches to 3D charge density visualization, including the extension of an anaglyphic stereo visualization application based on the AViz package to larger structures such as nanotubes. We will describe motivations and potential applications of these tools for answering interesting questions about nanotube properties.

  16. Visualization of electronic density

    SciTech Connect (OSTI)

    Grosso, Bastien; Cooper, Valentino R.; Pine, Polina; Hashibon, Adham; Yaish, Yuval; Adler, Joan

    2015-04-22

    An atom’s volume depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent numerical algorithms and packages to calculate it for other materials. 3D visualization of charge density is challenging, especially when several molecular/atomic levels are intertwined in space. We explore several approaches to 3D charge density visualization, including the extension of an anaglyphic stereo visualization application based on the AViz package to larger structures such as nanotubes. We will describe motivations and potential applications of these tools for answering interesting questions about nanotube properties.

  17. Multibillion-atom MD Studies of the Mechanical Response of Nanocrystalline

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

    Ta | Argonne Leadership Computing Facility Plastic deformation of a shock-compressed Ta Plastic deformation of a shock-compressed Ta nanocrystal (323 million atoms, 50 nm grains). Atoms are colored according to their local crystallographic orientation; a shock wave is traveling from left to right, and has traveled about three-quarters of the sample length. A high density of defects form and are annealed behind the shock front, including both slip (appearing as individual points where the

  18. Density-dependent covariant energy density functionals

    SciTech Connect (OSTI)

    Lalazissis, G. A.

    2012-10-20

    Relativistic nuclear energy density functionals are applied to the description of a variety of nuclear structure phenomena at and away fromstability line. Isoscalar monopole, isovector dipole and isoscalar quadrupole giant resonances are calculated using fully self-consistent relativistic quasiparticle randomphase approximation, based on the relativistic Hartree-Bogoliubovmodel. The impact of pairing correlations on the fission barriers in heavy and superheavy nuclei is examined. The role of pion in constructing desnity functionals is also investigated.

  19. Modeling ramp compression experiments using large-scale molecular dynamics simulation.

    SciTech Connect (OSTI)

    Mattsson, Thomas Kjell Rene; Desjarlais, Michael Paul; Grest, Gary Stephen; Templeton, Jeremy Alan; Thompson, Aidan Patrick; Jones, Reese E.; Zimmerman, Jonathan A.; Baskes, Michael I.; Winey, J. Michael; Gupta, Yogendra Mohan; Lane, J. Matthew D.; Ditmire, Todd; Quevedo, Hernan J.

    2011-10-01

    Molecular dynamics simulation (MD) is an invaluable tool for studying problems sensitive to atomscale physics such as structural transitions, discontinuous interfaces, non-equilibrium dynamics, and elastic-plastic deformation. In order to apply this method to modeling of ramp-compression experiments, several challenges must be overcome: accuracy of interatomic potentials, length- and time-scales, and extraction of continuum quantities. We have completed a 3 year LDRD project with the goal of developing molecular dynamics simulation capabilities for modeling the response of materials to ramp compression. The techniques we have developed fall in to three categories (i) molecular dynamics methods (ii) interatomic potentials (iii) calculation of continuum variables. Highlights include the development of an accurate interatomic potential describing shock-melting of Beryllium, a scaling technique for modeling slow ramp compression experiments using fast ramp MD simulations, and a technique for extracting plastic strain from MD simulations. All of these methods have been implemented in Sandia's LAMMPS MD code, ensuring their widespread availability to dynamic materials research at Sandia and elsewhere.

  20. Predicting Low Energy Dopant Implant Profiles in Semiconductors using Molecular Dynamics

    SciTech Connect (OSTI)

    Beardmore, K.M.; Gronbech-Jensen, N.

    1999-05-02

    The authors present a highly efficient molecular dynamics scheme for calculating dopant density profiles in group-IV alloy, and III-V zinc blende structure materials. Their scheme incorporates several necessary methods for reducing computational overhead, plus a rare event algorithm to give statistical accuracy over several orders of magnitude change in the dopant concentration. The code uses a molecular dynamics (MD) model to describe ion-target interactions. Atomic interactions are described by a combination of 'many-body' and pair specific screened Coulomb potentials. Accumulative damage is accounted for using a Kinchin-Pease type model, inelastic energy loss is represented by a Firsov expression, and electronic stopping is described by a modified Brandt-Kitagawa model which contains a single adjustable ion-target dependent parameter. Thus, the program is easily extensible beyond a given validation range, and is therefore truly predictive over a wide range of implant energies and angles. The scheme is especially suited for calculating profiles due to low energy and to situations where a predictive capability is required with the minimum of experimental validation. They give examples of using the code to calculate concentration profiles and 2D 'point response' profiles of dopants in crystalline silicon and gallium-arsenide. Here they can predict the experimental profile over five orders of magnitude for <100> and <110> channeling and for non-channeling implants at energies up to hundreds of keV.

  1. Communication: A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of {sup 4}He nanodroplets on surfaces: {sup 4}He/graphene

    SciTech Connect (OSTI)

    Lara-Castells, María Pilar de; Stoll, Hermann; Civalleri, Bartolomeo; Causà, Mauro; Voloshina, Elena; Mitrushchenkov, Alexander O.; Pi, Martí

    2014-10-21

    In this work we propose a general strategy to calculate accurate He–surface interaction potentials. It extends the dispersionless density functional approach recently developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] to adsorbate-surface interactions by including periodic boundary conditions. We also introduce a scheme to parametrize the dispersion interaction by calculating two- and three-body dispersion terms at coupled cluster singles and doubles and perturbative triples (CCSD(T)) level via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. The performance of the composite approach is tested on {sup 4}He/graphene by determining the energies of the low-lying selective adsorption states, finding an excellent agreement with the best available theoretical data. Second, the capability of the approach to describe dispersionless correlation effects realistically is used to extract dispersion effects in time-dependent density functional simulations on the collision of {sup 4}He droplets with a single graphene sheet. It is found that dispersion effects play a key role in the fast spreading of the {sup 4}He nanodroplet, the evaporation-like process of helium atoms, and the formation of solid-like helium structures. These characteristics are expected to be quite general and highly relevant to explain experimental measurements with the newly developed helium droplet mediated deposition technique.

  2. Molecular dynamics simulations of microscale fluid transport

    SciTech Connect (OSTI)

    Wong, C.C.; Lopez, A.R.; Stevens, M.J.; Plimpton, S.J.

    1998-02-01

    Recent advances in micro-science and technology, like Micro-Electro-Mechanical Systems (MEMS), have generated a group of unique liquid flow problems that involve characteristic length scales of a Micron. Also, in manufacturing processes such as coatings, current continuum models are unable to predict microscale physical phenomena that appear in these non-equilibrium systems. It is suspected that in these systems, molecular-level processes can control the interfacial energy and viscoelastic properties at the liquid/solid boundary. A massively parallel molecular dynamics (MD) code has been developed to better understand microscale transport mechanisms, fluid-structure interactions, and scale effects in micro-domains. Specifically, this MD code has been used to analyze liquid channel flow problems for a variety of channel widths, e.g. 0.005-0.05 microns. This report presents results from MD simulations of Poiseuille flow and Couette flow problems and addresses both scaling and modeling issues. For Poiseuille flow, the numerical predictions are compared with existing data to investigate the variation of the friction factor with channel width. For Couette flow, the numerical predictions are used to determine the degree of slip at the liquid/solid boundary. Finally, the results also indicate that shear direction with respect to the wall lattice orientation can be very important. Simulation results of microscale Couette flow and microscale Poiseuille flow for two different surface structures and two different shear directions will be presented.

  3. Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic

    SciTech Connect (OSTI)

    Jakobtorweihen, S. Ingram, T.; Gerlach, T.; Smirnova, I.; Zuniga, A. Chaides; Keil, F. J.

    2014-07-28

    Quantitative predictions of biomembrane/water partition coefficients are important, as they are a key property in pharmaceutical applications and toxicological studies. Molecular dynamics (MD) simulations are used to calculate free energy profiles for different solutes in lipid bilayers. How to calculate partition coefficients from these profiles is discussed in detail and different definitions of partition coefficients are compared. Importantly, it is shown that the calculated coefficients are in quantitative agreement with experimental results. Furthermore, we compare free energy profiles from MD simulations to profiles obtained by the recent method COSMOmic, which is an extension of the conductor-like screening model for realistic solvation to micelles and biomembranes. The free energy profiles from these molecular methods are in good agreement. Additionally, solute orientations calculated with MD and COSMOmic are compared and again a good agreement is found. Four different solutes are investigated in detail: 4-ethylphenol, propanol, 5-phenylvaleric acid, and dibenz[a,h]anthracene, whereby the latter belongs to the class of polycyclic aromatic hydrocarbons. The convergence of the free energy profiles from biased MD simulations is discussed and the results are shown to be comparable to equilibrium MD simulations. For 5-phenylvaleric acid the influence of the carboxyl group dihedral angle on free energy profiles is analyzed with MD simulations.

  4. Combining molecular dynamics with mesoscopic Green’s function reaction dynamics simulations

    SciTech Connect (OSTI)

    Vijaykumar, Adithya; Bolhuis, Peter G.; Rein ten Wolde, Pieter

    2015-12-07

    In many reaction-diffusion processes, ranging from biochemical networks, catalysis, to complex self-assembly, the spatial distribution of the reactants and the stochastic character of their interactions are crucial for the macroscopic behavior. The recently developed mesoscopic Green’s Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. We propose a novel approach that combines GFRD for simulating the system at the mesoscopic scale where particles are far apart, with a microscopic technique such as Langevin dynamics or Molecular Dynamics (MD), for simulating the system at the microscopic scale where reactants are in close proximity. This scheme defines the regions where the particles are close together and simulated with high microscopic resolution and those where they are far apart and simulated with lower mesoscopic resolution, adaptively on the fly. The new multi-scale scheme, called MD-GFRD, is generic and can be used to efficiently simulate reaction-diffusion systems at the particle level.

  5. Density Equalizing Map Projections

    Energy Science and Technology Software Center (OSTI)

    1995-07-01

    A geographic map is mathematically transformed so that the subareas of the map are proportional to a given quantity such as population. In other words, population density is equalized over the entire map. The transformed map can be used as a display tool, or it can be statistically analyzed. For example, cases of disease plotted on the transformed map should be uniformly distributed at random, if disease rates are everywhere equal. Geographic clusters of diseasemore » can be readily identified, and their statistical significance determined, on a density equalized map.« less

  6. Multiple density layered insulator

    DOE Patents [OSTI]

    Alger, T.W.

    1994-09-06

    A multiple density layered insulator for use with a laser is disclosed which 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. 4 figs.

  7. Multiple density layered insulator

    DOE Patents [OSTI]

    Alger, Terry W.

    1994-01-01

    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.

  8. Energy in density gradient

    SciTech Connect (OSTI)

    Vranjes, J.; Kono, M.

    2015-01-15

    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 cylindrical 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 volume (per second) in quiet regions in the corona. Consequently, within the life-time of a magnetic structure such energy losses can easily be compensated by the stochastic drift wave heating.

  9. Effect of Cu2+ Activation on Interfacial Water Structure at the Sphalerite Surface as Studied by Molecular Dynamics Simulation

    SciTech Connect (OSTI)

    Jin, Jiaqi; Miller, Jan D.; Dang, Liem X.; Wick, Collin D.

    2015-12-10

    In the first part of this paper, an experimental contact angle study of the fresh and Cu2+ activated sphalerite-ZnS surface as well as the covellite-CuS (001) surface is reported describing the increased hydrophobic character of the surface during Cu2+ activation. In addition to these experimental results, the fresh sphalerite-ZnS (110), copper-zinc sulfide-CuZnS2 (110), villamaninite- CuS2 (100), and covellite-CuS (001) surfaces were examined using Molecular Dynamics Simulation (MDS). Our MDS results on the behavior of interfacial water at the fresh sphalerite-ZnS (110), copper-zinc sulfide-CuZnS2 (110), villamaninite-CuS2 (100), and covellite-CuS (001) surfaces include simulated contact angles, water number density distribution, water dipole orientation, water residence time, and hydrogen-bonding considerations. The copper content at the Cu2+ activated sphalerite surface seems to account for the increased hydrophobicity as revealed by both experimental and MD simulated contact angle measurements. The relatively greater hydrophobic character developed at the Cu2+ activated sphalerite surface and at the copper-zinc sulfide surface has been described by MDS, based on the structure of interfacial water and its dynamic properties. L.X.D. acknowledges funding from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences.

  10. Density Log | Open Energy Information

    Open Energy Info (EERE)

    Density Log Jump to: navigation, search GEOTHERMAL ENERGYGeothermal Home Exploration Technique: Density Log Details Activities (7) Areas (6) Regions (0) NEPA(0) Exploration...

  11. Rock Density | Open Energy Information

    Open Energy Info (EERE)

    Density Jump to: navigation, search GEOTHERMAL ENERGYGeothermal Home Exploration Technique: Rock Density Details Activities (2) Areas (2) Regions (0) NEPA(0) Exploration Technique...

  12. Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations

    SciTech Connect (OSTI)

    Schiffmann, Florian; VandeVondele, Joost

    2015-06-28

    We present an improved preconditioning scheme for electronic structure calculations based on the orbital transformation method. First, a preconditioner is developed which includes information from the full Kohn-Sham matrix but avoids computationally demanding diagonalisation steps in its construction. This reduces the computational cost of its construction, eliminating a bottleneck in large scale simulations, while maintaining rapid convergence. In addition, a modified form of Hotelling’s iterative inversion is introduced to replace the exact inversion of the preconditioner matrix. This method is highly effective during molecular dynamics (MD), as the solution obtained in earlier MD steps is a suitable initial guess. Filtering small elements during sparse matrix multiplication leads to linear scaling inversion, while retaining robustness, already for relatively small systems. For system sizes ranging from a few hundred to a few thousand atoms, which are typical for many practical applications, the improvements to the algorithm lead to a 2-5 fold speedup per MD step.

  13. Critical interpretation of CH– and OH– stretching regions for infrared spectra of methanol clusters (CH{sub 3}OH){sub n} (n = 2–5) using self-consistent-charge density functional tight-binding molecular dynamics simulations

    SciTech Connect (OSTI)

    Nishimura, Yoshifumi; Lee, Yuan-Pern; Irle, Stephan; Witek, Henryk A.

    2014-09-07

    Vibrational infrared (IR) spectra of gas-phase O–H???O methanol clusters up to pentamer are simulated using self-consistent-charge density functional tight-binding method using two distinct methodologies: standard normal mode analysis and Fourier transform of the dipole time-correlation function. The twofold simulations aim at the direct critical assignment of the C–H stretching region of the recently recorded experimental spectra [H.-L. Han, C. Camacho, H. A. Witek, and Y.-P. Lee, J. Chem. Phys. 134, 144309 (2011)]. Both approaches confirm the previous assignment (ibid.) of the C–H stretching bands based on the B3LYP/ANO1 harmonic frequencies, showing that ?{sub 3}, ?{sub 9}, and ?{sub 2} C–H stretching modes of the proton-accepting (PA) and proton-donating (PD) methanol monomers experience only small splittings upon the cluster formation. This finding is in sharp discord with the assignment based on anharmonic B3LYP/VPT2/ANO1 vibrational frequencies (ibid.), suggesting that some procedural faults, likely related to the breakdown of the perturbational vibrational treatment, led the anharmonic calculations astray. The IR spectra based on the Fourier transform of the dipole time-correlation function include new, previously unaccounted for physical factors such as non-zero temperature of the system and large amplitude motions of the clusters. The elevation of temperature results in a considerable non-homogeneous broadening of the observed IR signals, while the presence of large-amplitude motions (methyl group rotations and PA-PD flipping), somewhat surprisingly, does not introduce any new features in the spectrum.

  14. Gedanken densities and exact constraints in density functional theory

    SciTech Connect (OSTI)

    Perdew, John P.; Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122 ; Ruzsinszky, Adrienn; Sun, Jianwei; Burke, Kieron

    2014-05-14

    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.

  15. The structure and IR signatures of the arginine-glutamate salt bridge. Insights from the classical MD simulations

    SciTech Connect (OSTI)

    Vener, M. V.; Odinokov, A. V.; Wehmeyer, C.; Sebastiani, D.

    2015-06-07

    Salt bridges and ionic interactions play an important role in protein stability, protein-protein interactions, and protein folding. Here, we provide the classical MD simulations of the structure and IR signatures of the arginine (Arg)–glutamate (Glu) salt bridge. The Arg-Glu model is based on the infinite polyalanine antiparallel two-stranded ?-sheet structure. The 1 ?s NPT simulations show that it preferably exists as a salt bridge (a contact ion pair). Bidentate (the end-on and side-on structures) and monodentate (the backside structure) configurations are localized [Donald et al., Proteins 79, 898–915 (2011)]. These structures are stabilized by the short {sup +}N–H?O{sup ?} bonds. Their relative stability depends on a force field used in the MD simulations. The side-on structure is the most stable in terms of the OPLS-AA force field. If AMBER ff99SB-ILDN is used, the backside structure is the most stable. Compared with experimental data, simulations using the OPLS all-atom (OPLS-AA) force field describe the stability of the salt bridge structures quite realistically. It decreases in the following order: side-on > end-on > backside. The most stable side-on structure lives several nanoseconds. The less stable backside structure exists a few tenth of a nanosecond. Several short-living species (solvent shared, completely separately solvated ionic groups ion pairs, etc.) are also localized. Their lifetime is a few tens of picoseconds or less. Conformational flexibility of amino acids forming the salt bridge is investigated. The spectral signature of the Arg-Glu salt bridge is the IR-intensive band around 2200 cm{sup ?1}. It is caused by the asymmetric stretching vibrations of the {sup +}N–H?O{sup ?} fragment. Result of the present paper suggests that infrared spectroscopy in the 2000–2800 frequency region may be a rapid and quantitative method for the study of salt bridges in peptides and ionic interactions between proteins. This region is usually not considered in

  16. A Molecular Dynamics Study of Chemical Reactions of Solid Pentaerythritol Tetranitrate at Extreme Conditions

    SciTech Connect (OSTI)

    Wu, C J; Manaa, M R; Fried, L E

    2006-05-30

    We have carried out density functional based tight binding (DFTB) molecular dynamics (MD) simulation to study energetic reactions of solid Pentaerythritol Tetranitrate (PETN) at conditions approximating the Chapman-Jouguet (CJ) detonation state. We found that the initial decomposition of PETN molecular solid is characterized by uni-molecular dissociation of the NO{sub 2}groups. Interestingly, energy release from this powerful high explosive was found to proceed in several stages. The large portion of early stage energy release was found to be associated with the formation of H{sub 2}O molecules within a few picoseconds of reaction. It took nearly four times as long for majority of CO{sub 2} products to form, accompanied by a slow oscillatory conversion between CO and CO{sub 2}. The production of N{sub 2} starts after NO{sub 2} loses its oxygen atoms to hydrogen or carbon atoms to form H{sub 2}O or CO. We identified many intermediate species that emerge and contribute to reaction kinetics, and compared our simulation with a thermo-chemical equilibrium calculation. In addition, a detailed chemical kinetics of formation of H{sub 2}O, CO, and CO{sub 2} were developed. Rate constants of formations of H{sub 2}O, CO{sub 2} and N{sub 2} were reported.

  17. Orbital-optimized density cumulant functional theory

    SciTech Connect (OSTI)

    Sokolov, Alexander Yu. Schaefer, Henry F.

    2013-11-28

    In density cumulant functional theory (DCFT) the electronic energy is evaluated from the one-particle density matrix and two-particle density cumulant, circumventing the computation of the wavefunction. To achieve this, the one-particle density matrix is decomposed exactly into the mean-field (idempotent) and correlation components. While the latter can be entirely derived from the density cumulant, the former must be obtained by choosing a specific set of orbitals. In the original DCFT formulation [W. Kutzelnigg, J. Chem. Phys. 125, 171101 (2006)] the orbitals were determined by diagonalizing the effective Fock operator, which introduces partial orbital relaxation. Here we present a new orbital-optimized formulation of DCFT where the energy is variationally minimized with respect to orbital rotations. This introduces important energy contributions and significantly improves the description of the dynamic correlation. In addition, it greatly simplifies the computation of analytic gradients, for which expressions are also presented. We offer a perturbative analysis of the new orbital stationarity conditions and benchmark their performance for a variety of chemical systems.

  18. Dynamics of helium films

    SciTech Connect (OSTI)

    Clements, B.E.; Epstein, J.L.; Krotscheck, E.; Tymczak, C.J.; Saarela, M.

    1992-11-01

    The authors present quantitative calculations for the static structure and the dynamics of quantum liquid films on a translationally invariant substrate. The excitation spectrum is calculated by solving the equations of motion for time-dependent one- and two-body densities. They find significant corrections to the Feynman spectrum for the phonon-like collective excitations. 8 refs., 2 figs.

  19. High Energy Density Capacitors

    SciTech Connect (OSTI)

    2010-07-01

    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.

  20. Dynamics of polydots: Soft luminescent polymeric nanoparticles

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

    Maskey, Sabina; Osti, Naresh C.; Grest, Gary S.; Perahia, Dvora

    2016-03-04

    The conformation and dynamics of luminescent polymers collapsed into nanoparticles or polydots were studied using fully atomistic molecular dynamics (MD) simulations, providing a first insight into their internal dynamics. Controlling the conformation and dynamics of confined polymers is essential for realization of the full potential of polydots in nanomedicine and biotechnology. Specifically, the shape and internal dynamics of polydots that consist of highly rigid dialkyl p-phenylene ethynylene (PPE) are probed as a function of temperature. At room temperature, the polydots are spherical without any correlations between the aromatic rings on the PPE backbone. With increasing temperature, they expand and becomemore » slightly aspherical; however, the polymers remain confined. The coherent dynamic structure factor reveals that the internal motion of the polymer backbone is arrested, and the side chains dominate the internal dynamics of the polydots. Lastly, these new soft nanoparticles retain their overall shape and dynamics over an extended temperature range, and their conformation is tunable via their degree of expansion.« less

  1. Low density microcellular foams

    DOE Patents [OSTI]

    LeMay, J.D.

    1991-11-19

    Disclosed is a process of producing microcellular foam which comprises the steps of: (a) selecting a multifunctional epoxy oligomer resin; (b) mixing said epoxy resin with a non-reactive diluent to form a resin-diluent mixture; (c) forming a diluent containing cross-linked epoxy gel from said resin-diluent mixture; (d) replacing said diluent with a solvent therefore; (e) replacing said solvent with liquid carbon dioxide; and (f) vaporizing off said liquid carbon dioxide under supercritical conditions, whereby a foam having a density in the range of 35-150 mg/cc and cell diameters less than about 1 [mu]m is produced. Also disclosed are the foams produced by the process. 8 figures.

  2. Low density microcellular foams

    DOE Patents [OSTI]

    LeMay, James D.

    1992-01-01

    Disclosed is a process of producing microcellular from which comprises the steps of: (a) selecting a multifunctional epoxy oligomer resin; (b) mixing said epoxy resin with a non-reactive diluent to form a resin-diluent mixture; (c) forming a diluent containing cross-linked epoxy gel from said resin-diluent mixture; (d) replacing said diluent with a solvent therefore; (e) replacing said solvent with liquid carbon dioxide; and (f) vaporizing off said liquid carbon dioxide under supercritical conditions, whereby a foam having a density in the range of 35-150 mg/cc and cell diameters less than about 1 .mu.m is produced. Also disclosed are the foams produced by the process.

  3. Low density microcellular foams

    DOE Patents [OSTI]

    LeMay, James D.

    1991-01-01

    Disclosed is a process of producing microcellular foam which comprises the steps of: (a) selecting a multifunctional epoxy oligomer resin; (b) mixing said epoxy resin with a non-reactive diluent to form a resin-diluent mixture; (c) forming a diluent containing cross-linked epoxy gel from said resin-diluent mixture; (d) replacing said diluent with a solvent therefore; (e) replacing said solvent with liquid carbon dioxide; and (f) vaporizing off said liquid carbon dioxide under supercritical conditions, whereby a foam having a density in the range of 35-150 mg/cc and cell diameters less than about 1 .mu.m is produced. Also disclosed are the foams produced by the process.

  4. Low density microcellular foams

    DOE Patents [OSTI]

    Aubert, James H.; Clough, Roger L.; Curro, John G.; Quintana, Carlos A.; Russick, Edward M.; Shaw, Montgomery T.

    1987-01-01

    Low density, microporous polymer foams are provided by a process which comprises forming a solution of polymer and a suitable solvent followed by rapid cooling of the solution to form a phase-separated system and freeze the phase-separated system. The phase-separated system comprises a polymer phase and a solvent phase, each of which is substantially continuous within the other. The morphology of the polymer phase prior to and subsequent to freezing determine the morphology of the resultant foam. Both isotropic and anisotropic foams can be produced. If isotropic foams are produced, the polymer and solvent are tailored such that the solution spontaneously phase-separates prior to the point at which any component freezes. The morphology of the resultant polymer phase determines the morphology of the resultant foam and the morphology of the polymer phase is retained by cooling the system at a rate sufficient to freeze one or both components of the system before a change in morphology can occur. Anisotropic foams are produced by forming a solution of polymer and solvent that will not phase separate prior to freezing of one or both components of the solution. In such a process, the solvent typically freezes before phase separation occurs. The morphology of the resultant frozen two-phase system determines the morphology of the resultant foam. The process involves subjecting the solution to essentially one-dimensional cooling. Means for subjecting such a solvent to one-dimensional cooling are also provided. Foams having a density of less than 0.1 g/cc and a uniform cell size of less than 10 .mu.m and a volume such that the foams have a length greater than 1 cm are provided.

  5. Low density microcellular foams

    DOE Patents [OSTI]

    Aubert, J.H.; Clough, R.L.; Curro, J.G.; Quintana, C.A.; Russick, E.M.; Shaw, M.T.

    1985-10-02

    Low density, microporous polymer foams are provided by a process which comprises forming a solution of polymer and a suitable solvent followed by rapid cooling of the solution to form a phase-separated system and freeze the phase-separated system. The phase-separated system comprises a polymer phase and a solvent phase, each of which is substantially continuous within the other. The morphology of the polymer phase prior to and subsequent to freezing determine the morphology of the resultant foam. Both isotropic and anisotropic foams can be produced. If isotropic foams are produced, the polymer and solvent are tailored such that the solution spontaneously phase-separates prior to the point at which any component freezes. The morphology of the resultant polymer phase determines the morphology of the reusltant foam and the morphology of the polymer phase is retained by cooling the system at a rate sufficient to freeze one or both components of the system before a change in morphology can occur. Anisotropic foams are produced by forming a solution of polymer and solvent that will not phase separate prior to freezing of one or both components of the solution. In such a process, the solvent typically freezes before phase separation occurs. The morphology of the resultant frozen two-phase system determines the morphology of the resultant foam. The process involves subjecting the solution to essentially one-dimensional cooling. Foams having a density of less than 0.1 g/cc and a uniform cell size of less than 10 ..mu..m and a volume such that the foams have a length greater than 1 cm are provided.

  6. Isomorphic phase transformation in shocked cerium using molecular dynamics

    SciTech Connect (OSTI)

    Dupont, Virginie; Germann, Timothy C; Chen, Shao - Ping

    2010-08-12

    Cerium (Ce) undergoes a significant ({approx}16%) volume collapse associated with an isomorphic fcc-fcc phase transformation when subject to compressive loading. We present here a new Embedded Atom Method (EAM) potential for Cerium that models two minima for the two fcc phases. We show results from its use in Molecular Dynamics (MD) simulations of Ce samples subjected to shocks with pressures ranging from 0.5 to 25 GPa. A split wave structure is observed, with an elastic precursor followed by a plastic wave. The plastic wave causes the expected fcc-fcc phase transformation. Comparisons to experiments and MD simulations on Cesium (Cs) indicate that three waves could be observed. The construction of the EAM potential may be the source of the difference.

  7. Training Session: Frederick, MD

    Broader source: Energy.gov [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...

  8. Reduction of VOC emissions from metal dip coating applications -- Canam Steel Corporation Point of Rocks, MD case study

    SciTech Connect (OSTI)

    Monfet, J.P.

    1997-12-31

    The reduction of VOC emissions from metal dip coating applications is not an environmental constraint, it is an economic opportunity. This case study shows how the industry can reap economic benefits from VOC reductions while improving air quality. The Canam Steel Corporation plant located in Point of Rocks, MD operates dip tanks for primer application on fabricated steel joists and joist girders. This process is presently subject to a regulation that limits the paint VOC content to 3.5 pounds per gallon of coating less water. As a result of the high paint viscosity associated with that regulation, the paint thickness of the dipped steel is thicker than the customers` specifications. Most of the VOC emissions can therefore be associated with the excess of paint applied to the products rather than to the required thickness of the coating. The higher paint usage rate has more than environmental consequences, it increases the cost of the applied coating. The project is to reduce the paint usage by controlling the viscosity of the coating in the tank. Experimental results as well as actual mass balance calculations show that using a higher VOC content paint would reduce the overall VOC emissions. The author explained the project to the Maryland Department of the Environment (MDE) Air and Radiation Management Administration. First, the MDE agreed to develop a new RACT determination for fabricated steel dipping operations. The new regulation would limit the amount of VOC than can be emitted to dip coat a ton of fabricated steel. Second, the MDE agreed to allow experimentation of the higher VOC content paint as a pilot project for the new regulation. This paper demonstrates the need for a RACT determination specific to fabricated steel dipping operations.

  9. A NEW RECIPE FOR OBTAINING CENTRAL VOLUME DENSITIES OF PRESTELLAR CORES FROM SIZE MEASUREMENTS

    SciTech Connect (OSTI)

    Tassis, Konstantinos; Yorke, Harold W. [Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109 (United States)

    2011-07-10

    We propose a simple analytical method for estimating the central volume density of prestellar molecular cloud cores from their column density profiles. Prestellar cores feature a flat central part of the column density and volume density profiles of the same size indicating the existence of a uniform-density inner region. The size of this region is set by the thermal pressure force which depends only on the central volume density and temperature of the core, and can provide a direct measurement of the central volume density. Thus, a simple length measurement can immediately yield a central density estimate independent of any dynamical model for the core and without the need for fitting. Using the radius at which the column density is 90% of the central value as an estimate of the size of the flat inner part of the column density profile yields an estimate of the central volume density within a factor of two for well-resolved cores.

  10. Simulations of liquid ribidium expanded to the critical density

    SciTech Connect (OSTI)

    Ross, M; Yang, L H; Pilgrim, W

    2006-05-16

    Quantum molecular dynamic simulations were used to examine the change in atomic and electronic structure in liquid rubidium along its liquid-vapor coexistence curve. Starting from the liquid at the triple point, with increasing expansion we observe a continuous increase in the electron localization leading to ion clustering near the metal-nonmetal transition at about twice the critical density, in agreement with electrical measurements, and to the presence of dimers near and below the critical density.

  11. Ultrafast resonant soft x-ray diffraction dynamics of the charge...

    Office of Scientific and Technical Information (OSTI)

    Ultrafast resonant soft x-ray diffraction dynamics of the charge density wave in TbTe 3 ... Title: Ultrafast resonant soft x-ray diffraction dynamics of the charge density wave in ...

  12. High Energy Density Microwaves

    SciTech Connect (OSTI)

    Phillips, R.M. [Stanford Linear Accelerator Center, Stanford, CA 94309 (United States)

    1999-04-01

    These proceedings represent papers presented at the RF98 Workshop entitled `High Energy Density Microwaves` held in California in October, 1998. The topics discussed were predominantly accelerator{minus}related. The Workshop dealt, for the most part, with the generation and control of electron beams, the amplification of RF signals, the design of mode converters, and the effect of very high RF field gradients. This Workshop was designed to address the concerns of the microwave tube industry worldwide, the plasma physicists who deal with very high beam currents and gigawatts of RF power, and researchers in accelerator centers around the world. Papers were presented on multibeam klystrons, gyrotron development, plasmas in microwave tubes, RF breakdown, and alternatives to conventional linear coliders at 1 TeV and above. The Workshop was partially sponsored by the US Department of Energy. There were 46 papers presented at the conference,out of which 19 have been abstracted for the Energy,Science and Technology database.(AIP)

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

    SciTech Connect (OSTI)

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

    2009-06-01

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

  14. Noncanonical Hamiltonian density formulation of hydrodynamics and ideal MHD

    SciTech Connect (OSTI)

    Morrison, P.J.; Greene, J.M.

    1980-04-01

    A new Hamiltonian density formulation of a perfect fluid with or without a magnetic field is presented. Contrary to previous work the dynamical variables are the physical variables, rho, v, B, and s, which form a noncanonical set. A Poisson bracket which satisfies the Jacobi identity is defined. This formulation is transformed to a Hamiltonian system where the dynamical variables are the spatial Fourier coefficients of the fluid variables.

  15. Molecular dynamics for 400 million particles with short-range interactions

    SciTech Connect (OSTI)

    Deng, Y.; McCoy, R.A.; Marr, R.B.

    1995-07-01

    We report the design and performance of a computational molecular dynamics (MD) code for 400 million particles interacting through the standard pairwise 6-12 Lennard-Jones potential on a 1024-node Intel Paragon, a distributed-memory MIMD parallel computer. The initially recorded {open_quotes}particle-step time{close_quotes} was .4 microseconds. A new inter-node communication strategy ensures high parallel efficiency for a large number of nodes. Besides the ability to tackle large problems, our implementation incorporates a novel method for dynamic load balancing. Our communication and load balancing enhancements provide increased efficiency and flexibility for our MD code. vet are general enough for use in other parallel algorithms.

  16. Growth of bi- and tri-layered graphene on silicon carbide substrate via molecular dynamics simulation

    SciTech Connect (OSTI)

    Min, Tjun Kit; Yoon, Tiem Leong; Lim, Thong Leng

    2015-04-24

    Molecular dynamics (MD) simulation with simulated annealing method is used to study the growth process of bi- and tri-layered graphene on a 6H-SiC (0001) substrate via molecular dynamics simulation. Tersoff-Albe-Erhart (TEA) potential is used to describe the inter-atomic interactions among the atoms in the system. The formation temperature, averaged carbon-carbon bond length, pair correlation function, binding energy and the distance between the graphene formed and the SiC substrate are quantified. The growth mechanism, graphitization of graphene on the SiC substrate and characteristics of the surface morphology of the graphene sheet obtained in our MD simulation compare well to that observed in epitaxially grown graphene experiments and other simulation works.

  17. Nucleation Rate Analysis of Methane Hydrate from Molecular Dynamics Simulations

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

    Yuhara, Daisuke; Barnes, Brian C.; Suh, Donguk; Knott, Brandon C.; Beckham, Gregg T.; Yasuoka, Kenji; Wu, David T.; Amadeu K. Sum

    2015-01-06

    Clathrate hydrates are solid crystalline structures most commonly formed from solutions that have nucleated to form a mixed solid composed of water and gas. Understanding the mechanism of clathrate hydrate nucleation is essential to grasp the fundamental chemistry of these complex structures and their applications. Molecular dynamics (MD) simulation is an ideal method to study nucleation at the molecular level because the size of the critical nucleus and formation rate occur on the nano scale. Moreover, various analysis methods for nucleation have been developed through MD to analyze nucleation. In particular, the mean first-passage time (MFPT) and survival probability (SP)more » methods have proven to be effective in procuring the nucleation rate and critical nucleus size for monatomic systems. This study assesses the MFPT and SP methods, previously used for monatomic systems, when applied to analyzing clathrate hydrate nucleation. Because clathrate hydrate nucleation is relatively difficult to observe in MD simulations (due to its high free energy barrier), these methods have yet to be applied to clathrate hydrate systems. In this study, we have analyzed the nucleation rate and critical nucleus size of methane hydrate using MFPT and SP methods from data generated by MD simulations at 255 K and 50 MPa. MFPT was modified for clathrate hydrate from the original version by adding the maximum likelihood estimate and growth effect term. The nucleation rates were calculated by MFPT and SP methods and are within 5%; the critical nucleus size estimated by the MFPT method was 50% higher, than values obtained through other more rigorous but computationally expensive estimates. These methods can also be extended to the analysis of other clathrate hydrates.« less

  18. Category:Rock Density | Open Energy Information

    Open Energy Info (EERE)

    Rock Density Jump to: navigation, search GEOTHERMAL ENERGYGeothermal Home Geothermalpower.jpg Looking for the Rock Density page? For detailed information on Rock Density as...

  19. Sandia National Laboratories: Dynamic Materials

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

    Dynamic Materials Compressing materials under extreme conditions Pushing forward the frontiers of high-energy-density science Sandia Physicist, Marcus Knudson Sandia scientists are investigating the behavior of a wide-range of materials under the extreme conditions of very high pressures and densities. They seek the answers to such questions as: When do insulators become a metal? How strong do materials become when they are compressed? How and when do materials change their phase at very high

  20. Dynamics of Water Associated with Lithium Ions Distributed in Polyethylene Oxide

    SciTech Connect (OSTI)

    Zhang, Zhe; Ohl, Michael; Diallo, Souleymane O.; Jalarvo, Niina H.; Hong, Kunlun; Han, Youngkyu; Smith, Gregory S.; Do, Changwoo

    2015-11-03

    We studied the dynamics of water in polyethylene oxide (PEO)/LiCl solution with quasielastic neutron scattering experiments and molecular dynamics (MD) simulations. Two different time scales of water diffusion representing interfacial water and bulk water dynamics have been identified. Furthermore, the measured diffusion coefficient of interfacial water remained 5–10 times smaller than that of bulk water, but both were slowed by approximately 50% in the presence of Li+. Detailed analysis of MD trajectories suggests that Li+ is favorably found at the surface of the hydration layer, and the probability to find the caged Li+ configuration formed by the PEO is lower than for the noncaged Li+-PEO configuration. In both configurations, however, the slowing down of water molecules is driven by reorienting water molecules and creating water-Li+ hydration complexes. Moreover, performing the MD simulation with different ions (Na+ and K+) revealed that smaller ionic radius of the ions is a key factor in disrupting the formation of PEO cages by allowing spaces for water molecules to come in between the ion and PEO.

  1. Dynamics of Water Associated with Lithium Ions Distributed in Polyethylene Oxide

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

    Zhang, Zhe; Ohl, Michael; Diallo, Souleymane O.; Jalarvo, Niina H.; Hong, Kunlun; Han, Youngkyu; Smith, Gregory S.; Do, Changwoo

    2015-11-03

    We studied the dynamics of water in polyethylene oxide (PEO)/LiCl solution with quasielastic neutron scattering experiments and molecular dynamics (MD) simulations. Two different time scales of water diffusion representing interfacial water and bulk water dynamics have been identified. Furthermore, the measured diffusion coefficient of interfacial water remained 5–10 times smaller than that of bulk water, but both were slowed by approximately 50% in the presence of Li+. Detailed analysis of MD trajectories suggests that Li+ is favorably found at the surface of the hydration layer, and the probability to find the caged Li+ configuration formed by the PEO is lowermore » than for the noncaged Li+-PEO configuration. In both configurations, however, the slowing down of water molecules is driven by reorienting water molecules and creating water-Li+ hydration complexes. Moreover, performing the MD simulation with different ions (Na+ and K+) revealed that smaller ionic radius of the ions is a key factor in disrupting the formation of PEO cages by allowing spaces for water molecules to come in between the ion and PEO.« less

  2. Attractor comparisons based on density

    SciTech Connect (OSTI)

    Carroll, T. L.

    2015-01-15

    Recognizing a chaotic attractor can be seen as a problem in pattern recognition. Some feature vector must be extracted from the attractor and used to compare to other attractors. The field of machine learning has many methods for extracting feature vectors, including clustering methods, decision trees, support vector machines, and many others. In this work, feature vectors are created by representing the attractor as a density in phase space and creating polynomials based on this density. Density is useful in itself because it is a one dimensional function of phase space position, but representing an attractor as a density is also a way to reduce the size of a large data set before analyzing it with graph theory methods, which can be computationally intensive. The density computation in this paper is also fast to execute. In this paper, as a demonstration of the usefulness of density, the density is used directly to construct phase space polynomials for comparing attractors. Comparisons between attractors could be useful for tracking changes in an experiment when the underlying equations are too complicated for vector field modeling.

  3. Function and dynamics of aptamers: A case study on the malachite green aptamer

    SciTech Connect (OSTI)

    Wang, Tianjiao

    2008-12-01

    Aptamers are short single-stranded nucleic acids that can bind to their targets with high specificity and high affinity. To study aptamer function and dynamics, the malachite green aptamer was chosen as a model. Malachite green (MG) bleaching, in which an OH- attacks the central carbon (C1) of MG, was inhibited in the presence of the malachite green aptamer (MGA). The inhibition of MG bleaching by MGA could be reversed by an antisense oligonucleotide (AS) complementary to the MGA binding pocket. Computational cavity analysis of the NMR structure of the MGA-MG complex predicted that the OH{sup -} is sterically excluded from the C1 of MG. The prediction was confirmed experimentally using variants of the MGA with changes in the MG binding pocket. This work shows that molecular reactivity can be reversibly regulated by an aptamer-AS pair based on steric hindrance. In addition to demonstrate that aptamers could control molecular reactivity, aptamer dynamics was studied with a strategy combining molecular dynamics (MD) simulation and experimental verification. MD simulation predicted that the MG binding pocket of the MGA is largely pre-organized and that binding of MG involves reorganization of the pocket and a simultaneous twisting of the MGA terminal stems around the pocket. MD simulation also provided a 3D-structure model of unoccupied MGA that has not yet been obtained by biophysical measurements. These predictions were consistent with biochemical and biophysical measurements of the MGA-MG interaction including RNase I footprinting, melting curves, thermodynamic and kinetic constants measurement. This work shows that MD simulation can be used to extend our understanding of the dynamics of aptamer-target interaction which is not evident from static 3D-structures. To conclude, I have developed a novel concept to control molecular reactivity by an aptamer based on steric protection and a strategy to study the dynamics of aptamer-target interaction by combining MD

  4. Direct experimental determination of spectral densities of molecular complexes

    SciTech Connect (OSTI)

    Pachón, Leonardo A.; Brumer, Paul

    2014-11-07

    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 to 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.

  5. Low density carbonized composite foams

    DOE Patents [OSTI]

    Kong, Fung-Ming

    1993-01-01

    A carbonized composite foam having a density less than about 50 mg/cm.sup.3 and individual cell sizes no greater than about 1 .mu.m in diameter is described, and the process of making it.

  6. Low density carbonized composite foams

    DOE Patents [OSTI]

    Kong, Fung-Ming

    1991-01-01

    A carbonized composite foam having a density less than about 50 mg/cm.sup.3 and individual cell sizes no greater than about 1 .mu.m in diameter is described, and the process of making it.

  7. Low density metal hydride foams

    DOE Patents [OSTI]

    Maienschein, Jon L.; Barry, Patrick E.

    1991-01-01

    Disclosed is a low density foam having a porosity of from 0 to 98% and a density less than about 0.67 gm/cc, prepared by heating a mixture of powered lithium hydride and beryllium hydride in an inert atmosphere at a temperature ranging from about 455 to about 490 K for a period of time sufficient to cause foaming of said mixture, and cooling the foam thus produced. Also disclosed is the process of making the foam.

  8. Fourth International Conference on High Energy Density Physics

    SciTech Connect (OSTI)

    Beg, Farhat

    2015-01-06

    The Fourth International Conference on High Energy Density Physics (ICHED 2013) was held in Saint Malo, France, at the Palais du Grand Large on 25-28 June 2013 (http://web.luli.polytechnique.fr/ICHED2013/). This meeting was the fourth in a series which was first held in 2008. This conference covered all the important aspects of High Energy Density Physics including fundamental topics from strong-field physics to creating new states of matter (including radiation-dominated, high-pressure quantum and relativistic plasmas) and ultra-fast lattice dynamics on the timescale of atomic transitions.

  9. High Density Sensor Network Development | The Ames Laboratory

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

    High Density Sensor Network Development

  10. Molecular dynamics force-field refinement against quasi-elastic neutron scattering data

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

    Borreguero Calvo, Jose M.; Lynch, Vickie E.

    2015-11-23

    Quasi-elastic neutron scattering (QENS) is one of the experimental techniques of choice for probing the dynamics at length and time scales that are also in the realm of full-atom molecular dynamics (MD) simulations. This overlap enables extension of current fitting methods that use time-independent equilibrium measurements to new methods fitting against dynamics data. We present an algorithm that fits simulation-derived incoherent dynamical structure factors against QENS data probing the diffusive dynamics of the system. We showcase the difficulties inherent to this type of fitting problem, namely, the disparity between simulation and experiment environment, as well as limitations in the simulationmore » due to incomplete sampling of phase space. We discuss a methodology to overcome these difficulties and apply it to a set of full-atom MD simulations for the purpose of refining the force-field parameter governing the activation energy of methyl rotation in the octa-methyl polyhedral oligomeric silsesquioxane molecule. Our optimal simulated activation energy agrees with the experimentally derived value up to a 5% difference, well within experimental error. We believe the method will find applicability to other types of diffusive motions and other representation of the systems such as coarse-grain models where empirical fitting is essential. In addition, the refinement method can be extended to the coherent dynamic structure factor with no additional effort.« less

  11. Neutron diffraction measurements of dislocation density in copper crystals deformed at high strain rate

    SciTech Connect (OSTI)

    Rao, Mala N.; Chaplot, S. L.; Rawat, S.

    2013-02-05

    Neutron diffraction measurements of the rocking curves were carried out for single crystals of copper subjected to dynamic compression at 10{sup 3}/s strain rate. The line broadening is expected to be produced by dislocations, and an analysis of this broadening gives the dislocation density. Dislocation density is found to increase with increase of pressure.

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

    SciTech Connect (OSTI)

    Hyeon-Deuk, Kim; Ando, Koji

    2014-05-07

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

  13. A Density Functional Approach to Polarizable Models: A Kim-Gordon-Response Density Interaction Potential for Molecular Simulations

    SciTech Connect (OSTI)

    Tabacchi, G; Hutter, J; Mundy, C

    2005-04-07

    A combined linear response--frozen electron density model has been implemented in a molecular dynamics scheme derived from an extended Lagrangian formalism. This approach is based on a partition of the electronic charge distribution into a frozen region described by Kim-Gordon theory, and a response contribution determined by the instaneous ionic configuration of the system. The method is free from empirical pair-potentials and the parameterization protocol involves only calculations on properly chosen subsystems. They apply this method to a series of alkali halides in different physical phases and are able to reproduce experimental structural and thermodynamic properties with an accuracy comparable to Kohn-Sham density functional calculations.

  14. Dynamics of capillary condensation in aerogels

    SciTech Connect (OSTI)

    Nomura, R.; Miyashita, W.; Yoneyama, K.; Okuda, Y. [Department of Condensed Matter Physics, Tokyo Institute of Technology, 2-12-1 O-okayama, Meguro, Tokyo 152-8551 (Japan)

    2006-03-15

    Dynamics of capillary condensation of liquid {sup 4}He in various density silica aerogels was investigated systematically. Interfaces were clearly visible when bulk liquid was rapidly sucked into the aerogel. Time evolution of the interface positions was consistent with the Washburn model and their effective pore radii were obtained. Condensation was a single step in a dense aerogel and two steps in a low density aerogel. Crossover between the two types of condensation was observed in an intermediate density aerogel. Variety of the dynamics may be the manifestation of the fractal nature of aerogels which had a wide range of distribution of pore radii.

  15. High-density fluid compositions

    SciTech Connect (OSTI)

    Sanders, D.C.

    1981-09-29

    Clear, high-density fluids suitable for use as well completion, packing, and perforation media comprise aqueous solutions of zinc bromide and calcium bromide having densities lying in the range of about 14.5 up to about 18.0 pounds per gallon and measured PH's lying in the range of about 3.5 up to about 6.0. Optionally, such fluids may also comprise calcium chloride and/or a soluble film-forming amine-based corrosion inhibitor. Such fluids under conditions of ordinary use exhibit low corrosion rates and have crystallization points lying well below the range of temperatures under which they are used.

  16. Current density partitioning in time-dependent current density functional theory

    SciTech Connect (OSTI)

    Mosquera, Martín A.; Wasserman, Adam; Department of Physics, Purdue University, West Lafayette, Indiana 47907

    2014-05-14

    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.

  17. Plasma digital density determining device

    DOE Patents [OSTI]

    Sprott, Julien C.; Lovell, Thomas W.; Holly, Donald J.

    1976-01-01

    The density of a decaying plasma in an electrically conducting enclosure is determined by applying an excitation to the cavity formed by the enclosure and counting digitally the number of resonant frequencies traversed by the combination of the cavity and the decaying plasma.

  18. High energy density thermal cell

    SciTech Connect (OSTI)

    Fletcher, A.N.

    1980-04-29

    A thermal battery is described that uses a calcium anode and a catholyte consisting of a mixture of lithium, potassium, nitrate and chloride ions. The device is operable over a temperature range of about 150 to 600/sup 0/C and produces a long lasting, high energy density output.

  19. Molecular dynamics study of two-dimensional sum frequency generation spectra at vapor/water interface

    SciTech Connect (OSTI)

    Ishiyama, Tatsuya; Morita, Akihiro; Tahara, Tahei

    2015-06-07

    Two-dimensional heterodyne-detected vibrational sum frequency generation (2D HD-VSFG) spectra at vapor/water interface were studied by molecular dynamics (MD) simulation with a classical flexible and nonpolarizable model. The present model well describes the spectral diffusion of 2D infrared spectrum of bulk water as well as 2D HD-VSFG at the interface. The effect of isotopic dilution on the 2D HD-VSFG was elucidated by comparing the normal (H{sub 2}O) water and HOD water. We further performed decomposition analysis of 2D HD-VSFG into the hydrogen-bonding and the dangling (or free) OH vibrations, and thereby disentangled the different spectral responses and spectral diffusion in the 2D HD-VSFG. The present MD simulation demonstrated the role of anharmonic coupling between these modes on the cross peak in the 2D HD-VSFG spectrum.

  20. Using Molecular Dynamics to quantify the electrical double layer and examine the potential for its direct observation in the in-situ TEM

    SciTech Connect (OSTI)

    Welch, David A.; Mehdi, Beata L.; Hatchell, Hanna J.; Faller, Roland; Evans, James E.; Browning, Nigel D.

    2015-03-25

    Understanding the fundamental processes taking place at the electrode-electrolyte interface in batteries will play a key role in the development of next generation energy storage technologies. One of the most fundamental aspects of the electrode-electrolyte interface is the electrical double layer (EDL). Given the recent development of high spatial resolution in-situ electrochemical cells for scanning transmission electron microscopy (STEM), there now exists the possibility that we can directly observe the formation and dynamics of the EDL. In this paper we predict electrolyte structure within the EDL using classical models and atomistic Molecular Dynamics (MD) simulations. The MD simulations show that the classical models fail to accurately reproduce concentration profiles that exist within the electrolyte. It is thus suggested that MD must be used in order to accurately predict STEM images of the electrode-electrolyte interface. Using MD and image simulations together for a high contrast electrolyte (the high atomic number CsCl electrolyte), it is determined that, for a smooth interface, concentration profiles within the EDL should be visible experimentally. When normal experimental parameters such as rough interfaces and low-Z electrolytes (like those used in Li-ion batteries) are considered, observation of the EDL appears to be more difficult.

  1. Using Molecular Dynamics to quantify the electrical double layer and examine the potential for its direct observation in the in-situ TEM

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

    Welch, David A.; Mehdi, Beata L.; Hatchell, Hanna J.; Faller, Roland; Evans, James E.; Browning, Nigel D.

    2015-03-25

    Understanding the fundamental processes taking place at the electrode-electrolyte interface in batteries will play a key role in the development of next generation energy storage technologies. One of the most fundamental aspects of the electrode-electrolyte interface is the electrical double layer (EDL). Given the recent development of high spatial resolution in-situ electrochemical cells for scanning transmission electron microscopy (STEM), there now exists the possibility that we can directly observe the formation and dynamics of the EDL. In this paper we predict electrolyte structure within the EDL using classical models and atomistic Molecular Dynamics (MD) simulations. The MD simulations show thatmore » the classical models fail to accurately reproduce concentration profiles that exist within the electrolyte. It is thus suggested that MD must be used in order to accurately predict STEM images of the electrode-electrolyte interface. Using MD and image simulations together for a high contrast electrolyte (the high atomic number CsCl electrolyte), it is determined that, for a smooth interface, concentration profiles within the EDL should be visible experimentally. When normal experimental parameters such as rough interfaces and low-Z electrolytes (like those used in Li-ion batteries) are considered, observation of the EDL appears to be more difficult.« less

  2. Frontiers for Discovery in High Energy Density Physics

    SciTech Connect (OSTI)

    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.

    2004-07-20

    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

  3. Statistical density modification using local pattern matching

    DOE Patents [OSTI]

    Terwilliger, Thomas C.

    2007-01-23

    A computer implemented method modifies an experimental electron density map. A set of selected known experimental and model electron density maps is provided and standard templates of electron density are created from the selected experimental and model electron density maps by clustering and averaging values of electron density in a spherical region about each point in a grid that defines each selected known experimental and model electron density maps. Histograms are also created from the selected experimental and model electron density maps that relate the value of electron density at the center of each of the spherical regions to a correlation coefficient of a density surrounding each corresponding grid point in each one of the standard templates. The standard templates and the histograms are applied to grid points on the experimental electron density map to form new estimates of electron density at each grid point in the experimental electron density map.

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

    SciTech Connect (OSTI)

    Granados, Carlos G.; Weiss, Christian

    2014-01-01

    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.

  5. ARM - Lesson Plans: Air Density and Temperature

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

    Teachers' Toolbox Lesson Plans Lesson Plans: Air Density and Temperature Objective The objective of this activity is to investigate the effect of temperature on the density of air. ...

  6. Building a Universal Nuclear Energy Density Functional

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

    Building a Universal Nuclear Energy Density Functional Building a Universal Nuclear Energy Density Functional VaryMatrix.png Collaboration with mathematicians and computational...

  7. Accelerated molecular dynamics methods: introduction and recent developments

    SciTech Connect (OSTI)

    Uberuaga, Blas Pedro; Voter, Arthur F; Perez, Danny; Shim, Y; Amar, J G

    2009-01-01

    A long-standing limitation in the use of molecular dynamics (MD) simulation is that it can only be applied directly to processes that take place on very short timescales: nanoseconds if empirical potentials are employed, or picoseconds if we rely on electronic structure methods. Many processes of interest in chemistry, biochemistry, and materials science require study over microseconds and beyond, due either to the natural timescale for the evolution or to the duration of the experiment of interest. Ignoring the case of liquids xxx, the dynamics on these time scales is typically characterized by infrequent-event transitions, from state to state, usually involving an energy barrier. There is a long and venerable tradition in chemistry of using transition state theory (TST) [10, 19, 23] to directly compute rate constants for these kinds of activated processes. If needed dynamical corrections to the TST rate, and even quantum corrections, can be computed to achieve an accuracy suitable for the problem at hand. These rate constants then allow them to understand the system behavior on longer time scales than we can directly reach with MD. For complex systems with many reaction paths, the TST rates can be fed into a stochastic simulation procedure such as kinetic Monte Carlo xxx, and a direct simulation of the advance of the system through its possible states can be obtained in a probabilistically exact way. A problem that has become more evident in recent years, however, is that for many systems of interest there is a complexity that makes it difficult, if not impossible, to determine all the relevant reaction paths to which TST should be applied. This is a serious issue, as omitted transition pathways can have uncontrollable consequences on the simulated long-time kinetics. Over the last decade or so, we have been developing a new class of methods for treating the long-time dynamics in these complex, infrequent-event systems. Rather than trying to guess in advance what

  8. Density variations and anomalies in palladium compacts

    SciTech Connect (OSTI)

    Back, D.; Jones, T.; Ransick, M.; Walburg, T.; Werkmeister, D.

    1992-05-14

    Low-density compacts of palladium powder have relative densities of about 30{plus minus}10% TD. The variations in density are of concern for operations such as chemical/hydrogen pump systems because heat, mass, and momentum transport properties can be affected. Variations in density result from the inherent nature and interacting forces of UASA compaction of powder in cylinders. In addition to these expected variations, discontinuous density anomalies, such as cracks or high density ridges, are also found. An anomaly of particular concern was found to resemble a steer's head.'' it is a symmetrical region of low density located at or near the center of a compact. Typically, this region is surrounded by a band of high density, compacted palladium that sometimes exceeds the density of the surrounding compact matrix by a factor of three. This report examines these density variations and anomalies both theoretically and empirically.

  9. Density variations and anomalies in palladium compacts

    SciTech Connect (OSTI)

    Back, D.; Jones, T.; Ransick, M.; Walburg, T.; Werkmeister, D.

    1992-05-14

    Low-density compacts of palladium powder have relative densities of about 30{plus_minus}10% TD. The variations in density are of concern for operations such as chemical/hydrogen pump systems because heat, mass, and momentum transport properties can be affected. Variations in density result from the inherent nature and interacting forces of UASA compaction of powder in cylinders. In addition to these expected variations, discontinuous density anomalies, such as cracks or high density ridges, are also found. An anomaly of particular concern was found to resemble a ``steer`s head.`` it is a symmetrical region of low density located at or near the center of a compact. Typically, this region is surrounded by a band of high density, compacted palladium that sometimes exceeds the density of the surrounding compact matrix by a factor of three. This report examines these density variations and anomalies both theoretically and empirically.

  10. Pion transverse charge density and the edge of hadrons

    SciTech Connect (OSTI)

    Carmignotto, Marco; Horn, Tanja; Miller, Gerald A.

    2014-08-01

    We use the world data on the pion form factor for space-like kinematics and a technique used to extract the proton transverse densities, to extract the transverse pion charge density and its uncertainty due to experimental uncertainties and incomplete knowledge of the pion form factor at large values of Q2. The pion charge density at small values of b<0.1 fm is dominated by this incompleteness error while the range between 0.1-0.3 fm is relatively well constrained. A comparison of pion and proton charge densities shows that the pion is denser than the proton for values of b<0.2 fm. The pion and proton distributions seem to be the same for values of b=0.2-0.6 fm. Future data from Jlab 12 GeV and the EIC will increase the dynamic extent of the data to higher values of Q2 and thus reduce the uncertainties in the extracted pion charge density.

  11. Probability distribution of the vacuum energy density

    SciTech Connect (OSTI)

    Duplancic, Goran; Stefancic, Hrvoje; Glavan, Drazen

    2010-12-15

    As the vacuum state of a quantum field is not an eigenstate of the Hamiltonian density, the vacuum energy density can be represented as a random variable. We present an analytical calculation of the probability distribution of the vacuum energy density for real and complex massless scalar fields in Minkowski space. The obtained probability distributions are broad and the vacuum expectation value of the Hamiltonian density is not fully representative of the vacuum energy density.

  12. DENSITY CONTROL IN A REACTOR

    DOE Patents [OSTI]

    Marshall, J. Jr.

    1961-10-24

    A reactor is described in which natural-uranium bodies are located in parallel channels which extend through the graphite mass in a regular lattice. The graphite mass has additional channels that are out of the lattice and contain no uranium. These additional channels decrease in number per unit volume of graphite from the center of the reactor to the exterior and have the effect of reducing the density of the graphite more at the center than at the exterior, thereby spreading neutron activity throughout the reactor. (AEC)

  13. Predictive Dynamic Security Assessment through Advanced Computing...

    Office of Scientific and Technical Information (OSTI)

    Resource Type: Conference Resource Relation: Conference: IEEE PES General Meeting, Conference & Exposition, July 27-31, 2014, National Harbor, MD, 1-5 Publisher: IEEE, Piscataway, ...

  14. Hydration Shell Structure and Dynamics of Curium(III) in Aqueous Solution: First Principles and Empirical Studies

    SciTech Connect (OSTI)

    Atta-Fynn, Raymond; Bylaska, Eric J.; Schenter, Gregory K.; De Jong, Wibe A.

    2011-05-12

    Results of ab initio molecular dynamics (AIMD), quantum mechanics/molecular mechanics (QM/MM) and classical molecular dynamics (CMD) simulations of Cm3+ in liquid water at a temperature of 300 K are reported. The AIMD simulation was based on the Car-Parrinello MD scheme and GGA-PBE formulation of density functional theory. Two QM/MM simulations were performed by treating Cm3+ and the water molecules in the first shell quantum mechanically using the PBE (QM/MM-PBE) and the hybrid PBE0 density functionals (QM/MM-PBE0). Two CMD simulations were carried out using ab initio derived pair plus three-body potentials (CMD-3B) and empirical Lennard-Jones pair potential (CMD-LJ). The AIMD and QM/MM-PBE simulations predict average first shell hydration numbers of 8, both of which disagree with recent experimental EXAFS and TRLFS value of 9. On the other hand, the average first shell hydration numbers obtained in the QM/MM-PBE0 and CMD simulations was 9, which agrees with experiment. All the simulations predicted a average first shell and second shell Cm-O bond distances of 2.49-2.53 Ã… and 4.67-4.75 Ã… respectively, both of which are in fair agreement with corresponding experimental values of 2.45-2.48 Ã… and 4.65 Ã…. The average geometric arrangement of the eight-fold and nine-fold coordinated first shell structures corresponded to the square anti-prism and tricapped trigonal prisms respectively. The second shell hydration number for AIMD QM/MM-PBE, QM/MM-PBE0, CMD-3B, and CMD-LJ, were 15.8, 17.2, 17.7, 17.4, and 16.4 respectively, which indicates second hydration shell over-coordination compared to recent EXAFS experimental value of 13. Save the EXAFS spectra CMD-LJ simulation, all the computed EXAFS spectra agree fairly well with experiment and a clear distinction could not be made between configurations with 8-fold and 9-fold coordinated first shells. The mechanisms responsible for the first shell associative and dissociative ligand exchange in the classical simulations

  15. A molecular dynamics study of nuclear quantum effect on the diffusion of hydrogen in condensed phase

    SciTech Connect (OSTI)

    Nagashima, Hiroki; Tokumasu, Takashi; Tsuda, Shin-ichi; Tsuboi, Nobuyuki; Koshi, Mitsuo; Hayashie, A. Koichi

    2014-10-06

    In this paper, the quantum effect of hydrogen molecule on its diffusivity is analyzed using Molecular Dynamics (MD) method. The path integral centroid MD (CMD) method is applied for the reproduction method of time evolution of the molecules. The diffusion coefficient of liquid hydrogen is calculated using the Green-Kubo method. The simulation is performed at wide temperature region and the temperature dependence of the quantum effect of hydrogen molecule is addressed. The calculation results are compared with those of classical MD results. As a result, it is confirmed that the diffusivity of hydrogen molecule is changed depending on temperature by the quantum effect. It is clarified that this result can be explained that the dominant factor by quantum effect on the diffusivity of hydrogen changes from the swollening the potential to the shallowing the potential well around 30 K. Moreover, it is found that this tendency is related to the temperature dependency of the ratio of the quantum kinetic energy and classical kinetic energy.

  16. Molecular dynamics study of salt–solution interface: Solubility and surface charge of salt in water

    SciTech Connect (OSTI)

    Kobayashi, Kazuya; Liang, Yunfeng E-mail: matsuoka@earth.kumst.kyoto-u.ac.jp; Matsuoka, Toshifumi E-mail: matsuoka@earth.kumst.kyoto-u.ac.jp; Sakka, Tetsuo

    2014-04-14

    The NaCl salt–solution interface often serves as an example of an uncharged surface. However, recent laser-Doppler electrophoresis has shown some evidence that the NaCl crystal is positively charged in its saturated solution. Using molecular dynamics (MD) simulations, we have investigated the NaCl salt–solution interface system, and calculated the solubility of the salt using the direct method and free energy calculations, which are kinetic and thermodynamic approaches, respectively. The direct method calculation uses a salt–solution combined system. When the system is equilibrated, the concentration in the solution area is the solubility. In the free energy calculation, we separately calculate the chemical potential of NaCl in two systems, the solid and the solution, using thermodynamic integration with MD simulations. When the chemical potential of NaCl in the solution phase is equal to the chemical potential of the solid phase, the concentration of the solution system is the solubility. The advantage of using two different methods is that the computational methods can be mutually verified. We found that a relatively good estimate of the solubility of the system can be obtained through comparison of the two methods. Furthermore, we found using microsecond time-scale MD simulations that the positively charged NaCl surface was induced by a combination of a sodium-rich surface and the orientation of the interfacial water molecules.

  17. Photodissociation Dynamics

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

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

  18. Oxides having high energy densities

    DOE Patents [OSTI]

    Ceder, Gerbrand; Kang, Kisuk

    2013-09-10

    Certain disclosed embodiments generally relate to oxide materials having relatively high energy and/or power densities. Various aspects of the embodiments are directed to oxide materials having a structure B.sub.i(M.sub.jY.sub.k)O.sub.2, for example, a structure Li.sub.j(Ni.sub.jY.sub.k)O.sub.2 such as Li(Ni.sub.0.5Mn.sub.0.5)O.sub.2. In this structure, Y represents one or more atoms, each independently selected from the group consisting of alkaline earth metals, transition metals, Group 14 elements, Group 15, or Group 16 elements. In some embodiments, such an oxide material may have an O3 crystal structure, and/or a layered structure such that the oxide comprises a plurality of first, repeating atomic planes comprising Li, and a plurality of second, repeating atomic planes comprising Ni and/or Y.

  19. Enhanced molecular dynamics for simulating porous interphase layers in batteries.

    SciTech Connect (OSTI)

    Zimmerman, Jonathan A.; Wong, Bryan Matthew; Jones, Reese E.; Templeton, Jeremy Alan; Lee, Jonathan

    2009-10-01

    Understanding charge transport processes at a molecular level using computational techniques is currently hindered by a lack of appropriate models for incorporating anistropic electric fields in molecular dynamics (MD) simulations. An important technological example is ion transport through solid-electrolyte interphase (SEI) layers that form in many common types of batteries. These layers regulate the rate at which electro-chemical reactions occur, affecting power, safety, and reliability. In this work, we develop a model for incorporating electric fields in MD using an atomistic-to-continuum framework. This framework provides the mathematical and algorithmic infrastructure to couple finite element (FE) representations of continuous data with atomic data. In this application, the electric potential is represented on a FE mesh and is calculated from a Poisson equation with source terms determined by the distribution of the atomic charges. Boundary conditions can be imposed naturally using the FE description of the potential, which then propagates to each atom through modified forces. The method is verified using simulations where analytical or theoretical solutions are known. Calculations of salt water solutions in complex domains are performed to understand how ions are attracted to charged surfaces in the presence of electric fields and interfering media.

  20. Synergy between pair coupled cluster doubles and pair density functional theory

    SciTech Connect (OSTI)

    Garza, Alejandro J.; Bulik, Ireneusz W.; Henderson, Thomas M.; Scuseria, Gustavo E.

    2015-01-28

    Pair coupled cluster doubles (pCCD) has been recently studied as a method capable of accounting for static correlation with low polynomial cost. We present three combinations of pCCD with Kohn–Sham functionals of the density and on-top pair density (the probability of finding two electrons on top of each other) to add dynamic correlation to pCCD without double counting. With a negligible increase in computational cost, these pCCD+DFT blends greatly improve upon pCCD in the description of typical problems where static and dynamic correlations are both important. We argue that—as a black-box method with low scaling, size-extensivity, size-consistency, and a simple quasidiagonal two-particle density matrix—pCCD is an excellent match for pair density functionals in this type of fusion of multireference wavefunctions with DFT.

  1. Density gradient effects on transverse shear driven lower hybrid waves

    SciTech Connect (OSTI)

    DuBois, Ami M.; Thomas, Edward; Amatucci, William E.; Ganguli, Gurudas

    2014-06-15

    Shear driven instabilities are commonly observed in the near-Earth space, particularly in boundary layer plasmas. When the shear scale length (L{sub E}) is much less than the ion gyro-radius (?{sub i}) but greater than the electron gyro-radius (?{sub e}), the electrons are magnetized in the shear layer, but the ions are effectively un-magnetized. The resulting shear driven instability, the electron-ion hybrid (EIH) instability, is investigated in a new interpenetrating plasma configuration in the Auburn Linear EXperiment for Instability Studies. In order to understand the dynamics of magnetospheric boundary layers, the EIH instability is studied in the presence of a density gradient located at the boundary layer between two plasmas. This paper reports on a recent experiment in which electrostatic lower hybrid waves are identified as the EIH instability, and the effect of a density gradient on the instability properties are investigated.

  2. Spin projection with double hybrid density functional theory

    SciTech Connect (OSTI)

    Thompson, Lee M.; Hratchian, Hrant P.

    2014-07-21

    A spin projected double-hybrid density functional theory is presented that accounts for different scaling of opposite and same spin terms in the second order correction. This method is applied to three dissociation reactions which in the unprojected formalism exhibit significant spin contamination with higher spin states. This gives rise to a distorted potential surface and can lead to poor geometries and energies. The projected method presented is shown to improve the description of the potential over unprojected double hybrid density functional theory. Comparison is made with the reference states of the two double hybrid functionals considered here (B2PLYP and mPW2PLYP) in which the projected potential surface is degraded by an imbalance in the description of dynamic and static correlation.

  3. Neutrinoless double-beta decay in covariant density functional theory

    SciTech Connect (OSTI)

    Ring, P.; Yao, J. M.; Song, L. S.; Hagino, K.; Meng, J.

    2015-10-15

    We use covariant density functional theory beyond mean field in order to describe neutrinoless double-beta decay in a fully relativistic way. The dynamic effects of particle-number and angular-momentum conservations as well as shape fluctuations of quadrupole character are taken into account within the generator coordinate method for both initial and final nuclei. The calculations are based on the full relativistic transition operator. The nuclear matrix elements (NME’s) for a large number of possible transitions are investigated. The results are compared with various non-relativistic calculations, in particular also with the density functional theory based on the Gogny force. We find that the non-relativistic approximation is justified and that the total NME’s can be well approximated by the pure axial-vector coupling term. This corresponds to a considerable reduction of the computational effort.

  4. Scattering Dynamics

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

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

  5. Chaos and structure of level densities (Journal Article) | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Chaos and structure of level densities Citation Details In-Document Search Title: Chaos and structure of level densities The energy region of the first few MeV above the ground state shows interesting features of the nucleus. Beyond an ordered energy region just above the ground-state the dynamics changes, and chaotic features are observed in the neutron resonance region. The statistical properties of energies and wave-functions are common to all chaotic nuclei. However, if

  6. Electronic Structure, Phonon Dynamical Properties, and CO2 Capture...

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Electronic Structure, Phonon Dynamical Properties, and CO2 Capture Capability of Na2-xMxZrO3 ( MLi ,K): Density-Functional Calculations and Experimental...

  7. Aerodynamic Focusing Of High-Density Aerosols

    SciTech Connect (OSTI)

    Ruiz, D. E.; Fisch, Nathaniel

    2014-02-24

    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.

  8. Molecular dynamics simulations of soliton-like structures in a dusty plasma medium

    SciTech Connect (OSTI)

    Tiwari, Sanat Kumar Das, Amita; Sen, Abhijit; Kaw, Predhiman

    2015-03-15

    The existence and evolution of soliton-like structures in a dusty plasma medium are investigated in a first principles approach using molecular dynamic (MD) simulations of particles interacting via a Yukawa potential. These localized structures are found to exist in both weakly and strongly coupled regimes with their structures becoming sharper as the correlation effects between the dust particles get stronger. A surprising result, compared to fluid simulations, is the existence of rarefactive soliton-like structures in our non-dissipative system, a feature that arises from the charge conjugation symmetry property of the Yukawa fluid. Our simulation findings closely resemble many diverse experimental results reported in the past.

  9. Entropy of Liquid Water from Ab Initio Molecular Dynamics | Argonne

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

    Leadership Computing Facility Entropy of Liquid Water from Ab Initio Molecular Dynamics Authors: Zhang, C., Spanu,L., Galli, G. We have computed the entropy of liquid water using a two-phase thermodynamic model and trajectories generated by ab initio molecular dynamics simulations. We present the results obtained with semilocal, hybrid, and van der Waals density functionals. We show that in all cases, at the experimental equilibrium density and at temperatures in the vicinity of 300 K, the

  10. INTERMITTENCY OF SOLAR WIND DENSITY FLUCTUATIONS FROM ION TO ELECTRON SCALES

    SciTech Connect (OSTI)

    Chen, C. H. K.; Sorriso-Valvo, L.; Šafránková, J.; N?me?ek, Z.

    2014-07-01

    The intermittency of density fluctuations in the solar wind at kinetic scales has been examined using high time resolution Faraday cup measurements from the Spektr-R spacecraft. It was found that the probability density functions (PDFs) of the fluctuations are highly non-Gaussian over this range, but do not show large changes in shape with scale. These properties are statistically similar to those of the magnetic fluctuations and are important to understanding the dynamics of small scale turbulence in the solar wind. Possible explanations for the behavior of the density and magnetic fluctuations are discussed.

  11. Thermodynamics of technetium: Reconciling theory and experiment using density functional perturbation analysis

    SciTech Connect (OSTI)

    Weck, Philippe F.; Kim, Eunja

    2015-06-11

    The structure, lattice dynamics and thermodynamic properties of bulk technetium were investigated within the framework of density functional theory. The phonon density of states spectrum computed with density functional perturbation theory closely matches inelastic coherent neutron scattering measurements. The thermal properties of technetium were derived from phonon frequencies calculated within the quasi-harmonic approximation (QHA), which introduces a volume dependence of phonon frequencies as a part of the anharmonic effect. As a result, the predicted thermal expansion and isobaric heat capacity of technetium are in excellent agreement with available experimental data for temperatures up to ~1600 K.

  12. Quartz resonator fluid density and viscosity monitor

    DOE Patents [OSTI]

    Martin, Stephen J.; Wiczer, James J.; Cernosek, Richard W.; Frye, Gregory C.; Gebert, Charles T.; Casaus, Leonard; Mitchell, Mary A.

    1998-01-01

    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.

  13. The Quantum Energy Density: Improved E

    SciTech Connect (OSTI)

    Krogel, Jaron; Yu, Min; Kim, Jeongnim; Ceperley, David M.

    2013-01-01

    We establish a physically meaningful representation of a quantum energy density for use in Quantum Monte Carlo calculations. The energy density operator, dened in terms of Hamiltonian components and density operators, returns the correct Hamiltonian when integrated over a volume containing a cluster of particles. This property is demonstrated for a helium-neon \\gas," showing that atomic energies obtained from the energy density correspond to eigenvalues of isolated systems. The formation energies of defects or interfaces are typically calculated as total energy dierences. Using a model of delta-doped silicon (where dopant atoms form a thin plane) we show how interfacial energies can be calculated more eciently with the energy density, since the region of interest is small. We also demonstrate how the energy density correctly transitions to the bulk limit away from the interface where the correct energy is obtainable from a separate total energy calculation.

  14. High Density Fuel Development for Research Reactors

    SciTech Connect (OSTI)

    Daniel Wachs; Dennis Keiser; Mitchell Meyer; Douglas Burkes; Curtis Clark; Glenn Moore; Jan-Fong Jue; Totju Totev; Gerard Hofman; Tom Wiencek; Yeon So Kim; Jim Snelgrove

    2007-09-01

    An international effort to develop, qualify, and license high and very high density fuels has been underway for several years within the framework of multi-national RERTR programs. The current development status is the result of significant contributions from many laboratories, specifically CNEA in Argentina, AECL in Canada, CEA in France, TUM in Germany, KAERI in Korea, VNIIM, RDIPE, IPPE, NCCP and RIARR in Russia, INL, ANL and Y-12 in USA. These programs are mainly engaged with UMo dispersion fuels with densities from 6 to 8 gU/cm3 (high density fuel) and UMo monolithic fuel with density as high as 16 gU/cm3 (very high density fuel). This paper, mainly focused on the French & US programs, gives the status of high density UMo fuel development and perspectives on their qualification.

  15. Normal and abnormal evolution of argon metastable density in high-density plasmas

    SciTech Connect (OSTI)

    Seo, B. H.; Kim, J. H.; You, S. J.

    2015-05-15

    A controversial problem on the evolution of Ar metastable density as a function of electron density (increasing trend versus decreasing trend) was resolved by discovering the anomalous evolution of the argon metastable density with increasing electron density (discharge power), including both trends of the metastable density [Daltrini et al., Appl. Phys. Lett. 92, 061504 (2008)]. Later, by virtue of an adequate physical explanation based on a simple global model, both evolutions of the metastable density were comprehensively understood as part of the abnormal evolution occurring at low- and high-density regimes, respectively, and thus the physics behind the metastable evolution has seemed to be clearly disclosed. In this study, however, a remarkable result for the metastable density behavior with increasing electron density was observed: even in the same electron density regime, there are both normal and abnormal evolutions of metastable-state density with electron density depending on the measurement position: The metastable density increases with increasing electron density at a position far from the inductively coupled plasma antenna but decreases at a position close to the antenna. The effect of electron temperature, which is spatially nonuniform in the plasma, on the electron population and depopulation processes of Argon metastable atoms with increasing electron density is a clue to understanding the results. The calculated results of the global model, including multistep ionization for the argon metastable state and measured electron temperature, are in a good agreement with the experimental results.

  16. Method of synthesizing a low density material

    DOE Patents [OSTI]

    Lorensen, L.E.; Monaco, S.B.

    1987-02-27

    A novel method of synthesizing a polymeric material of low density of the order of 50mg/cc or less. Such a low density material has applications in many areas including laser target fabrication. The method comprises preparing a polymer blend of two incompatible polymers as a major and a minor phase by mixing them and extruding the mixture, and then selectively extracting the major component, to yield a fine, low density structure.

  17. Sheath dynamics induced by ion-acoustic rarefaction wave

    SciTech Connect (OSTI)

    Murakami, M. ); Nishihara, K. )

    1993-09-01

    A simple analytical model is presented to describe the sheath dynamics, when a stationary slab plasma with a uniform density [ital n][sub 0] faces a negatively biased wall with a voltage [phi][sub 0]. The dynamics strongly depends on the sheath thickness [ital s]. If [ital s] is less than a well-defined distance [ital s][sub [ital e

  18. Mini-review of Electron Density Visualization

    SciTech Connect (OSTI)

    Adler, Joan; Adler, Omri; Kreif, Meytal; Cohen, Or; Grosso, Bastien; Hashibon, Adham; Cooper, Valentino R

    2015-01-01

    We describe both educational and research oriented examples of electronic density visualization with AViz. Several detailed cases are presented and the procedures for their preparation are described.

  19. Screening potential in high density plasmas

    SciTech Connect (OSTI)

    Amari, M.; Arranz, J. P.; Butaux, J.; Nguyen, H.

    1997-01-05

    On the basis of a two-ion center model, an accurate closed form of the screening potential is suggested for intermediate and high density plasmas.

  20. Building a Universal Nuclear Energy Density Functional

    SciTech Connect (OSTI)

    Bertulani, Carlos A.

    2014-09-10

    This grant had two components: Density functional theory and pairing and Nuclear reactions. This final report summarizes the activities for this SciDAC-2 project.

  1. 3-D capacitance density imaging system

    DOE Patents [OSTI]

    Fasching, G.E.

    1988-03-18

    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.

  2. Calculating Atomic Number Densities for Uranium

    Energy Science and Technology Software Center (OSTI)

    1993-01-01

    Provides method to calculate atomic number densities of selected uranium compounds and hydrogenous moderators for use in nuclear criticality safety analyses at gaseous diffusion uranium enrichment facilities.

  3. Uncertainty Quantification for Nuclear Density Functional Theory...

    Office of Scientific and Technical Information (OSTI)

    Uncertainty Quantification for Nuclear Density Functional Theory and Information Content of New Measurements Citation Details In-Document Search This content will become publicly...

  4. Universal Nuclear Energy Density Functional (Technical Report...

    Office of Scientific and Technical Information (OSTI)

    Country of Publication: United States Language: English Subject: 73 NUCLEAR PHYSICS AND RADIATION PHYSICS Nuclear structure; nuclear energy density functional Word Cloud ...

  5. High Energy Density Ultracapacitors | Department of Energy

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

    and Vehicle Technologies Program Annual Merit Review and Peer Evaluation es038smith2011p.pdf (1.95 MB) More Documents & Publications High Energy Density Ultracapacitors ...

  6. The transition to the metallic state in low density hydrogen

    SciTech Connect (OSTI)

    McMinis, Jeremy; Morales, Miguel A.; Ceperley, David M.; Kim, Jeongnim

    2015-11-18

    Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work we use diffusion quantum Monte Carlo to benchmark the transition between the paramagnetic and anti-ferromagnetic phases of ground state body centered cubic atomic hydrogen. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transition order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of rs = 2.27(3)a0. As a result, we compare our results to previously reported density functional theory, Hedin s GW approximation, and dynamical mean field theory results.

  7. The transition to the metallic state in low density hydrogen

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

    McMinis, Jeremy; Morales, Miguel A.; Ceperley, David M.; Kim, Jeongnim

    2015-11-18

    Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work we use diffusion quantum Monte Carlo to benchmark the transition between the paramagnetic and anti-ferromagnetic phases of ground state body centered cubic atomic hydrogen. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transitionmore » order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of rs = 2.27(3)a0. As a result, we compare our results to previously reported density functional theory, Hedin s GW approximation, and dynamical mean field theory results.« less

  8. Coarse-grained molecular dynamics study of membrane fusion: Curvature effects on free energy barriers along the stalk mechanism

    SciTech Connect (OSTI)

    Kawamoto, Shuhei; Shinoda, Wataru; Klein, Michael L.

    2015-12-28

    The effects of membrane curvature on the free energy barrier for membrane fusion have been investigated using coarse-grained molecular dynamics (CG-MD) simulations, assuming that fusion takes place through a stalk intermediate. Free energy barriers were estimated for stalk formation as well as for fusion pore formation using the guiding potential method. Specifically, the three different geometries of two apposed membranes were considered: vesicle–vesicle, vesicle–planar, and planar–planar membranes. The free energy barriers for the resulting fusion were found to depend importantly on the fusing membrane geometries; the lowest barrier was obtained for vesicular membranes. Further, lipid sorting was observed in fusion of the mixed membranes of dimyristoyl phosphatidylcholine and dioleoyl phosphatidylethanolamine (DOPE). Specifically, DOPE molecules were found to assemble around the stalk to support the highly negative curved membrane surface. A consistent result for lipid sorting was observed when a simple continuum model (CM) was used, where the Helfrich energy and mixing entropy of the lipids were taken into account. However, the CM predicts a much higher free energy barrier than found using CG-MD. This discrepancy originates from the conformational changes of lipids, which were not considered in the CM. The results of the CG-MD simulations reveal that a large conformational change in the lipid takes place around the stalk region, which results in a reduction of free energy barriers along the stalk mechanism of membrane fusion.

  9. High bandwidth vapor density diagnostic system

    DOE Patents [OSTI]

    Globig, Michael A.; Story, Thomas W.

    1992-01-01

    A high bandwidth vapor density diagnostic system for measuring the density of an atomic vapor during one or more photoionization events. The system translates the measurements from a low frequency region to a high frequency, relatively noise-free region in the spectrum to provide improved signal to noise ratio.

  10. High density laser-driven target

    DOE Patents [OSTI]

    Lindl, John D.

    1981-01-01

    A high density target for implosion by laser energy composed of a central quantity of fuel surrounded by a high-Z pusher shell with a low-Z ablator-pusher shell spaced therefrom forming a region filled with low-density material.

  11. Enhancing critical current density of cuprate superconductors

    DOE Patents [OSTI]

    Chaudhari, Praveen

    2015-06-16

    The present invention concerns the enhancement of critical current densities in cuprate superconductors. Such enhancement of critical current densities include using wave function symmetry and restricting movement of Abrikosov (A) vortices, Josephson (J) vortices, or Abrikosov-Josephson (A-J) vortices by using the half integer vortices associated with d-wave symmetry present in the grain boundary.

  12. Density functional theory for carbon dioxide crystal

    SciTech Connect (OSTI)

    Chang, Yiwen; Mi, Jianguo Zhong, Chongli

    2014-05-28

    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.

  13. Neutral depletion and the helicon density limit

    SciTech Connect (OSTI)

    Magee, R. M.; Galante, M. E.; Carr, J. Jr.; Lusk, G.; McCarren, D. W.; Scime, E. E.

    2013-12-15

    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.

  14. Core density turbulence in the HSX Stellarator

    SciTech Connect (OSTI)

    Deng, C. B.; Brower, D. L.; Anderson, D. T.; Anderson, F. S. B.; Briesemeister, Alexis R.; Likin, K. M.

    2015-10-23

    Broadband turbulent density fluctuations are explored in the helically symmetric stellarator experiment (HSX) by investigating changes related to plasma heating power and location. No fluctuation response is observed to occur with large changes in electron temperature and its gradient, thereby eliminating temperature gradient as a driving mechanism. Instead, measurements reveal that density turbulence varies inversely with electron density scale length. This response is consistent with density gradient drive as one might expect for trapped electron mode (TEM) turbulence. In general, the plasma stored energy and particle confinement are higher for discharges with reduced fluctuations in the plasma core. When the density fluctuation amplitude is reduced, increased plasma rotation is also evident suggesting a role is being played by intrinsic plasma flow.

  15. On the correlation between the photoexcitation pathways and the critical energies required for ablation of poly(methyl methacrylate): A molecular dynamics study

    SciTech Connect (OSTI)

    Conforti, Patrick F.; Prasad, Manish; Garrison, Barbara J.

    2008-05-15

    The energetics initiating ablation in poly(methyl methacrylate) (PMMA) are studied using molecular dynamics (MD) simulation. The critical energy to initiate ablation in PMMA following the absorption of photons is investigated for two penetration depths along a range of fluences using a coarse-grained, hybrid Monte Carlo-MD scheme. Both heating and direct bond scission are simulated separately after photon absorption with additional transformation of material occurring via chemical reactions following the photochemical bond cleavage. For a given type of absorption and reaction channel, a critical energy can well describe the amount of energy required to initiate ablation. The simulations show a decrease in the critical energy when a greater amount of photochemistry is introduced in the system. The simulations complement experimental studies and elucidate how enhanced photochemistry lowers ablation thresholds in polymer substrates.

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

    SciTech Connect (OSTI)

    Kim, Min-Cheol; Sim, Eunji; Burke, Kieron

    2014-05-14

    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.

  17. Periodic subsystem density-functional theory

    SciTech Connect (OSTI)

    Genova, Alessandro; Pavanello, Michele; Ceresoli, Davide

    2014-11-07

    By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn–Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

  18. High-Density and Very-Low-Density Lipoprotein Have Opposing Roles in Regulating Tumor-Initiating Cells and Sensitivity to Radiation in Inflammatory Breast Cancer

    SciTech Connect (OSTI)

    Wolfe, Adam R.; Atkinson, Rachel L.; Reddy, Jay P.; Debeb, Bisrat G.; Larson, Richard; Li, Li; Masuda, Hiroko; Brewer, Takae; Atkinson, Bradley J.; Brewster, Abeena; Ueno, Naoto T.; Woodward, Wendy A.

    2015-04-01

    Purpose: We previously demonstrated that cholesterol-lowering agents regulate radiation sensitivity of inflammatory breast cancer (IBC) cell lines in vitro and are associated with less radiation resistance among IBC patients who undergo postmastectomy radiation. We hypothesized that decreasing IBC cellular cholesterol induced by treatment with lipoproteins would increase radiation sensitivity. Here, we examined the impact of specific transporters of cholesterol (ie lipoproteins) on the responses of IBC cells to self-renewal and to radiation in vitro and on clinical outcomes in IBC patients. Methods and Materials: Two patient-derived IBC cell lines, SUM 149 and KPL4, were incubated with low-density lipoproteins (LDL), very-low-density lipoproteins (VLDL), or high-density lipoproteins (HDL) for 24 hours prior to irradiation (0-6 Gy) and mammosphere formation assay. Cholesterol panels were examined in a cohort of patients with primary IBC diagnosed between 1995 and 2011 at MD Anderson Cancer Center. Lipoprotein levels were then correlated to patient outcome, using the log rank statistical model, and examined in multivariate analysis using Cox regression. Results: VLDL increased and HDL decreased mammosphere formation compared to untreated SUM 149 and KPL4 cells. Survival curves showed enhancement of survival in both of the IBC cell lines when pretreated with VLDL and, conversely, radiation sensitization in all cell lines when pretreated with HDL. In IBC patients, higher VLDL values (>30 mg/dL) predicted a lower 5-year overall survival rate than normal values (hazard ratio [HR] = 1.9 [95% confidence interval [CI]: 1.05-3.45], P=.035). Lower-than-normal patient HDL values (<60 mg/dL) predicted a lower 5-year overall survival rate than values higher than 60 mg/dL (HR = 3.21 [95% CI: 1.25-8.27], P=.015). Conclusions: This study discovered a relationship among the plasma levels of lipoproteins, overall patient response, and radiation resistance in IBC patients

  19. Low density, resorcinol-formaldehyde aerogels

    DOE Patents [OSTI]

    Pekala, Richard W.

    1991-01-01

    The polycondensation of resorcinol with formaldehyde under alkaline conditions results in the formation of surface functionalized polymer "Clusters". The covalent crosslinking of these "clusters" produces gels which when processed under supercritical conditions, produce low density, organic aerogels (density.ltoreq.100 mg/cc; cell size .ltoreq.0.1 microns). The aerogels are transparent, dark red in color and consist of interconnected colloidal-like particles with diameters of about 100.circle.. These aerogels may be further carbonized to form low density carbon foams with cell size of about 0.1 micron.

  20. Low density, resorcinol-formaldehyde aerogels

    DOE Patents [OSTI]

    Pekala, Richard W.

    1989-01-01

    The polycondensation of resorcinol with formaldehyde under alkaline conditions results in the formation of surface functionalized polymer "clusters". The covalent crosslinking of these "clusters" produces gels which when processed under supercritical conditions, produce low density, organic aerogels (density .ltoreq.100 mg/cc; cell size .ltoreq.0.1 microns). The aerogels are transparent, dark red in color and consist of interconnected colloidal-like particles with diameters of about 100 .ANG.. These aerogels may be further carbonized to form low density carbon foams with cell size of about 0.1 micron.

  1. Low density, resorcinol-formaldehyde aerogels

    DOE Patents [OSTI]

    Pekala, R.W.

    1989-10-10

    The polycondensation of resorcinol with formaldehyde under alkaline conditions results in the formation of surface functionalized polymer clusters. The covalent crosslinking of these clusters produces gels which when processed under supercritical conditions, produce low density, organic aerogels (density [<=]100 mg/cc; cell size [<=]0.1 microns). The aerogels are transparent, dark red in color and consist of interconnected colloidal-like particles with diameters of about 100 [angstrom]. These aerogels may be further carbonized to form low density carbon foams with cell size of about 0.1 micron.

  2. Low density, resorcinol-formaldehyde aerogels

    DOE Patents [OSTI]

    Pekala, R.W.

    1988-05-26

    The polycondensation of resorcinol with formaldehyde under alkaline conditions results in the formation of surface functionalized polymer ''clusters''. The covalent crosslinking of these ''clusters'' produces gels which when processed under supercritical conditions, produce low density, organic aerogels (density less than or equal to100 mg/cc; cell size less than or equal to0.1 microns). The aerogels are transparent,dark red in color and consist of interconnected colloidal-like particles with diameters of about 100 A/degree/. These aerogels may be further carbonized to form low density carbon foams with cell size of about 0.1 micron. 1 fig., 1 tab.

  3. Dynamics of dendritic polymers in the bulk and under confinement

    SciTech Connect (OSTI)

    Chrissopoulou, K.; Fotiadou, S.; Androulaki, K.; Anastasiadis, S. H.; Tanis, I.; Karatasos, K.; Prevosto, D.; Labardi, M.; Frick, B.

    2014-05-15

    The structure and dynamics of a hyperbranched polyesteramide (Hybrane® S 1200) polymer and its nanocomposites with natural montmorillonite (Na{sup +}-MMT) are investigated by XRD, DSC, QENS, DS and Molecular Dynamics (MD) simulation. In bulk, the energy-resolved elastically scattered intensity from the polymer exhibits two relaxation steps, one attributed to sub-T{sub g} motions and one observed at temperatures above the glass transition, T{sub g}. The QENS spectra measured over the complete temperature range are consistent with the elastic measurements and can be correlated to the results emerging from the detailed description afforded by the atomistic simulations, which predict the existence of three relaxation processes. Moreover, dielectric spectroscopy shows the sub- T{sub g} beta process as well as the segmental relaxation. For the nanocomposites, XRD reveals an intercalated structure for all hybrids with distinct interlayer distances due to polymer chains residing within the galleries of the Na{sup +}-MMT. The polymer chains confined within the galleries show similarities in the behavior with that of the polymer in the bulk for temperatures below the bulk polymer T{sub g}, whereas they exhibit frozen dynamics under confinement at temperatures higher than that.

  4. Breast Density and Cancer | GE Global Research

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

    Breast Cancer Awareness Series: Understanding Breast Density Click to email this to a friend (Opens in new window) Share on Facebook (Opens in new window) Click to share (Opens in ...

  5. Communication: Embedded fragment stochastic density functional theory

    SciTech Connect (OSTI)

    Neuhauser, Daniel; Baer, Roi; Rabani, Eran

    2014-07-28

    We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the scaling and the simplicity of the stochastic DFT but cures the slow convergence that occurs when weakly coupled subsystems are treated. It overcomes the spurious charge fluctuations that impair the applications of the original stochastic DFT approach. We demonstrate the new approach on a fullerene dimer and on clusters of water molecules and show that the density of states and the total energy can be accurately described with a relatively small number of stochastic orbitals.

  6. Density controlled carbon nanotube array electrodes

    DOE Patents [OSTI]

    Ren, Zhifeng F.; Tu, Yi

    2008-12-16

    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.

  7. Separation of carbon nanotubes in density gradients

    DOE Patents [OSTI]

    Hersam, Mark C.; Stupp, Samuel I.; Arnold, Michael S.

    2012-02-07

    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.

  8. Separation of carbon nanotubes in density gradients

    DOE Patents [OSTI]

    Hersam, Mark C.; Stupp, Samuel I.; Arnold, Michael S.

    2010-02-16

    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.

  9. High density load bearing insulation peg

    DOE Patents [OSTI]

    Nowobilski, Jeffert J.; Owens, William J.

    1985-01-01

    A high density peg which can support a large load and exhibits excellent thermal resistance produced by a method wherein the peg is made in compliance with specified conditions of time, temperature and pressure.

  10. High density load bearing insulation peg

    DOE Patents [OSTI]

    Nowobilski, J.J.; Owens, W.J.

    1985-01-29

    A high density peg is disclosed which can support a large load and exhibits excellent thermal resistance produced by a method wherein the peg is made in compliance with specified conditions of time, temperature and pressure. 4 figs.