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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 649 records · Page 36
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DOE OSTI2014

Nanoscale phase separation in epitaxial Cr-Mo and Cr-V alloy thin films studied using atom probe tomography: Comparison of experiments and simulation

Tailored metal alloy thin film-oxide interfaces generated using molecular beam epitaxy (MBE) deposition of alloy thin films on a single crystalline oxide substrate can be used for detailed studies of irradiation damage response on the interface structure. However, the presence of nanoscale phase separation in the MBE grown alloy thin films can impact the metal-oxide interface structure. Due to nanoscale domain size of such phase separation, it is very challenging to characterize by conventional techniques. Therefore, laser assisted atom probe tomography (APT) was utilized to study the phase separation in epitaxial Cr{sub 0.61}Mo{sub 0.39}, Cr{sub 0.77}Mo{sub 0.23}, and Cr{sub 0.32}V{sub 0.68} alloy thin films grown by MBE on MgO(001) single crystal substrates. Statistical analysis, namely frequency distribution analysis and Pearson coefficient analysis of experimental data was compared with similar analyses conducted on simulated APT datasets with known extent of phase separation. Thus, the presence of phase separation in Cr-Mo films, even when phase separation was not clearly observed by x-ray diffraction, and the absence of phase separation in the Cr-V film were confirmed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations

The mean ionic activity coefficients of aqueous NaCl solutions of varying concentrations at 298.15 K and 1 bar have been obtained from molecular dynamics simulations by gradually turning on the interactions of an ion pair inserted into the solution. Several common non-polarizable water and ion models have been used in the simulations. Gibbs-Duhem equation calculations of the thermodynamic activity of water are used to confirm the thermodynamic consistency of the mean ionic activity coefficients. While the majority of model combinations predict the correct trends in mean ionic activity coefficients, they overestimate their values at high salt concentrations. The solubility predictions also suffer from inaccuracies, with all models underpredicting the experimental values, some by large factors. These results point to the need for further ion and water model development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A stochastic perturbation method to generate inflow turbulence in large-eddy simulation models: Application to neutrally stratified atmospheric boundary layers

Despite the variety of existing methods, efficient generation of turbulent inflow conditions for large-eddy simulation (LES) models remains a challenging and active research area. Herein, we extend our previous research on the cell perturbation method, which uses a novel stochastic approach based upon finite amplitude perturbations of the potential temperature field applied within a region near the inflow boundaries of the LES domain [Muñoz-Esparza et al., “Bridging the transition from mesoscale to microscale turbulence in numerical weather prediction models,” Boundary-Layer Meteorol., 153, 409–440 (2014)]. The objective was twofold: (i) to identify the governing parameters of the method and their optimum values and (ii) to generalize the results over a broad range of atmospheric large-scale forcing conditions, U{sub g} = 5 − 25 m s{sup −1}, where U{sub g} is the geostrophic wind. We identified the perturbation Eckert number, Ec=U{sub g}{sup 2}/ρc{sub p}θ{sup ~}{sub pm}, to be the parameter governing the flow transition to turbulence in neutrally stratified boundary layers. Here, θ{sup ~}{sub pm} is the maximum perturbation amplitude applied, c{sub p} is the specific heat capacity at constant pressure, and ρ is the density. The optimal Eckert number was found for nonlinear perturbations allowed by Ec ≈ 0.16, which instigate formation of hairpin-like vortices that most rapidly transition to a developed turbulent state. Larger Ec numbers (linear small-amplitude perturbations) result in streaky structures requiring larger fetches to reach the quasi-equilibrium solution, while smaller Ec numbers lead to buoyancy dominated perturbations exhibiting difficulties for hairpin-like vortices to emerge. Cell perturbations with wavelengths within the inertial range of three-dimensional turbulence achieved identical quasi-equilibrium values of resolved turbulent kinetic energy, q, and Reynolds-shear stress, . In contrast, large-scale perturbations acting at the production range exhibited reduced levels of , due to the formation of coherent streamwise structures, while q was maintained, requiring larger fetches for the turbulent solution to stabilize. Additionally, the cell perturbation method was compared to a synthetic turbulence generator. The proposed stochastic approach provided at least the same efficiency in developing realistic turbulence, while accelerating the formation of large-scales associated with production of turbulent kinetic energy. Also, it is computationally inexpensive and does not require any turbulent information.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Three-dimensional simulation of H-mode plasmas with localized divertor impurity injection on Alcator C-Mod using the edge transport code EMC3-EIRENE

Experiments in Alcator C-Mod to assess the level of toroidal asymmetry in divertor conditions resulting from poloidally and toroidally localized extrinsic impurity gas seeding show a weak toroidal peaking (∼1.1) in divertor electron temperatures for high-power enhanced D-alpha H-mode plasmas. This is in contrast to similar experiments in Ohmically heated L-mode plasmas, which showed a clear toroidal modulation in the divertor electron temperature. Modeling of these experiments using the 3D edge transport code EMC3-EIRENE [Y. Feng et al., J. Nucl. Mater. 241, 930 (1997)] qualitatively reproduces these trends, and indicates that the different response in the simulations is due to the ionization location of the injected nitrogen. Low electron temperatures in the private flux region (PFR) in L-mode result in a PFR plasma that is nearly transparent to neutral nitrogen, while in H-mode the impurities are ionized in close proximity to the injection location, with this latter case yielding a largely axisymmetric radiation pattern in the scrape-off-layer. The consequences for the ITER gas injection system are discussed. Quantitative agreement with the experiment is lacking in some areas, suggesting potential areas for improving the physics model in EMC3-EIRENE.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Simulation study of 3–5 keV x-ray conversion efficiency from Ar K-shell vs. Ag L-shell targets on the National Ignition Facility laser

Tailored, high-flux, multi-keV x-ray sources are desirable for studying x-ray interactions with matter for various civilian, space and military applications. For this study, we focus on designing an efficient laser-driven non-local thermodynamic equilibrium 3–5 keV x-ray source from photon-energy-matched Ar K-shell and Ag L-shell targets at sub-critical densities (∼n{sub c}/10) to ensure supersonic, volumetric laser heating with minimal losses to kinetic energy, thermal x rays and laser-plasma instabilities. Using HYDRA, a multi-dimensional, arbitrary Lagrangian-Eulerian, radiation-hydrodynamics code, we performed a parameter study by varying initial target density and laser parameters for each material using conditions readily achievable on the National Ignition Facility (NIF) laser. We employ a model, benchmarked against Kr data collected on the NIF, that uses flux-limited Lee-More thermal conductivity and multi-group implicit Monte-Carlo photonics with non-local thermodynamic equilibrium, detailed super-configuration accounting opacities from CRETIN, an atomic-kinetics code. While the highest power laser configurations produced the largest x-ray yields, we report that the peak simulated laser to 3–5 keV x-ray conversion efficiencies of 17.7% and 36.4% for Ar and Ag, respectively, occurred at lower powers between ∼100–150 TW. For identical initial target densities and laser illumination, the Ag L-shell is observed to have ≳10× higher emissivity per ion per deposited laser energy than the Ar K-shell. Although such low-density Ag targets have not yet been demonstrated, simulations of targets fabricated using atomic layer deposition of Ag on silica aerogels (∼20% by atomic fraction) suggest similar performance to atomically pure metal foams and that either fabrication technique may be worth pursuing for an efficient 3–5 keV x-ray source on NIF.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Effects of the magnetic equilibrium on gyrokinetic simulations of tokamak microinstabilities

The general geometry of the experimental tokamak magnetic equilibrium is implemented in the global gyrokinetic simulation code GEM. Compared to the general geometry, the well used Miller parameterization of the magnetic equilibrium is a good approximation in the core region and up to the top of the pedestal. Linear simulations indicate that results with the two geometries agree for r/a ≤ 0.9. However, in the edge region, the instabilities are sensitive to the magnetic equilibrium in both the L-mode and the H-mode plasmas. A small variation of the plasma shaping parameters leads to large changes to the edge instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Orientational anisotropy in simulated vapor-deposited molecular glasses

Enhanced kinetic stability of vapor-deposited glasses has been established for a variety of glass organic formers. Several recent reports indicate that vapor-deposited glasses can be orientationally anisotropic. In this work, we present results of extensive molecular simulations that mimic a number of features of the experimental vapor deposition process. The simulations are performed on a generic coarse-grained model and an all-atom representation of N,N′-bis(3-methylphenyl)-N,N′-diphenylbenzidine (TPD), a small organic molecule whose vapor-deposited glasses exhibit considerable orientational anisotropy. The coarse-grained model adopted here is found to reproduce several key aspects reported in experiments. In particular, the molecular orientation of vapor-deposited glasses is observed to depend on substrate temperature during deposition. For a fixed deposition rate, the molecular orientation in the glasses changes from isotropic, at the glass transition temperature, T{sub g}, to slightly normal to the substrate at temperatures just below T{sub g}. Well below T{sub g}, molecular orientation becomes predominantly parallel to the substrate. The all-atom model is used to confirm some of the equilibrium structural features of TPD interfaces that arise above the glass transition temperature. We discuss a mechanism based on distinct orientations observed at equilibrium near the surface of the film, which get trapped within the film during the non-equilibrium process of vapor deposition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations

Recent theoretical studies of 2,6-diamino-3,5-dinitropyrazine-1-oxide (C{sub 4}H{sub 4}N{sub 6}O{sub 5} Lawrence Livermore Molecule No. 105, LLM-105) report unreacted high pressure equations of state that include several structural phase transitions, between 8 and 50 GPa, while one published experimental study reports equation of state (EOS) data up to a pressure of 6 GPa with no observed transition. Here we report the results of a synchrotron-based X-ray diffraction study and also ambient temperature isobaric-isothermal atomistic molecular dynamics simulations of LLM-105 up to 20 GPa. We find that the ambient pressure phase remains stable up to 20 GPa; there is no indication of a pressure induced phase transition. We do find a prominent decrease in b-axis compressibility starting at approximately 13 GPa and attribute the stiffening to a critical length where inter-sheet distance becomes similar to the intermolecular distance within individual sheets. The ambient temperature isothermal equation of state was determined through refinements of measured X-ray diffraction patterns. The pressure-volume data were fit using various EOS models to yield bulk moduli with corresponding pressure derivatives. We find very good agreement between the experimental and theoretically derived EOS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Verification of nonlinear particle simulation of radio frequency waves in tokamak

Nonlinear simulation model for radio frequency waves in fusion plasmas has been developed and verified using fully kinetic ion and drift kinetic electron. Ion cyclotron motion in the toroidal geometry is implemented using Boris push in the Boozer coordinates. Linear dispersion relation and nonlinear particle trapping are verified for the lower hybrid wave and ion Bernstein wave (IBW). Parametric decay instability is observed where a large amplitude pump wave decays into an IBW sideband and an ion cyclotron quasimode (ICQM). The ICQM induces an ion perpendicular heating, with a heating rate proportional to the pump wave intensity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Comparison of dust charging between orbital-motion-limited theory and particle-in-cell simulations

The Orbital-Motion-Limited (OML) theory has been modified to predict the dust charge and the results were contrasted with the Whipple approximation [X. Z. Tang and G. L. Delzanno, Phys. Plasmas 21, 123708 (2014)]. To further establish its regime of applicability, here, the OML predictions (for a non-electron-emitting, spherical dust grain at rest in a collisionless, unmagnetized plasma) are compared with particle-in-cell simulations that retain the absorption radius effect. It is found that for large dust grain radius r d relative to the plasma Debye length λ D , the revised OML theory remains a very good approximation as, for the parameters considered (r d /λ D ≤ 10, equal electron and ion temperatures), it yields the dust charge to within 20% accuracy. This is a substantial improvement over the Whipple approximation. The dust collected currents and energy fluxes, which remain the same in the revised and standard OML theories, are accurate to within 15%–30%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO{sub 2}(111)

We present a density-functional theory based kinetic Monte Carlo study of CO oxidation at the (111) facet of RuO{sub 2}. We compare the detailed insight into elementary processes, steady-state surface coverages, and catalytic activity to equivalent published simulation data for the frequently studied RuO{sub 2}(110) facet. Qualitative differences are identified in virtually every aspect ranging from binding energetics over lateral interactions to the interplay of elementary processes at the different active sites. Nevertheless, particularly at technologically relevant elevated temperatures, near-ambient pressures and near-stoichiometric feeds both facets exhibit almost identical catalytic activity. These findings challenge the traditional definition of structure sensitivity based on macroscopically observable turnover frequencies and prompt scrutiny of the applicability of structure sensitivity classifications developed for metals to oxide catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Effect of the scrape-off layer in AORSA full wave simulations of fast wave minority, mid/high harmonic, and helicon heating regimes

Several experiments on different machines and in different fast wave (FW) heating regimes, such as hydrogen minority heating and high harmonic fast waves, have found strong interactions between radio-frequency (RF) waves and the scrape-off layer (SOL) region. This paper examines the propagation and the power loss in the SOL by using the full wave code AORSA, in which the edge plasma beyond the last closed flux surface (LCFS) is included in the solution domain and a collisional damping parameter is used as a proxy to represent the real, and most likely nonlinear, damping processes. 3D AORSA results for the National Spherical Torus eXperiment (NSTX), where a full antenna spectrum is reconstructed, are shown, confirming the same behavior found for a single toroidal mode results in Bertelli et al, Nucl. Fusion, 54 083004, 2014, namely, a strong transition to higher SOL power losses (driven by the RF field) when the FW cut-off is moved away from in front of the antenna by increasing the edge density. Additionally, full wave simulations have been extended to “conventional” tokamaks with higher aspect ratios, such as the DIII-D, Alcator C-Mod, and EAST devices. DIII-D results show similar behavior found in NSTX and NSTX-U, consistent with previous DIII-D experimental observations. In contrast, a different behavior has been found for Alcator C-Mod and EAST, which operate in the minority heating regime unlike NSTX/NSTX-U and DIII-D, which operate in the mid/high harmonic regime. A substantial discussion of some of the main aspects, such as (i) the pitch angle of the magnetic field; (ii) minority heating vs. mid/high harmonic regimes is presented showing the different behavior of the RF field in the SOL region for NSTX-U scenarios with different plasma current. Finally, the preliminary results of the impact of the SOL region on the evaluation of the helicon current drive efficiency in DIII-D is presented for the first time and briefly compared with the different regimes mentioned above.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Molecular dynamics simulations of cholesterol-rich membranes using a coarse-grained force field for cyclic alkanes

The architecture of a biological membrane hinges upon the fundamental fact that its properties are determined by more than the sum of its individual components. Studies on model membranes have shown the need to characterize in molecular detail how properties such as thickness, fluidity, and macroscopic bending rigidity are regulated by the interactions between individual molecules in a non-trivial fashion. Simulation-based approaches are invaluable to this purpose but are typically limited to short sampling times and model systems that are often smaller than the required properties. To alleviate both limitations, the use of coarse-grained (CG) models is nowadays an established computational strategy. We here present a new CG force field for cholesterol, which was developed by using measured properties of small molecules, and can be used in combination with our previously developed force field for phospholipids. The new model performs with precision comparable to atomistic force fields in predicting the properties of cholesterol-rich phospholipid bilayers, including area per lipid, bilayer thickness, tail order parameter, increase in bending rigidity, and propensity to form liquid-ordered domains in ternary mixtures. We suggest the use of this model to quantify the impact of cholesterol on macroscopic properties and on microscopic phenomena involving localization and trafficking of lipids and proteins on cellular membranes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Verification of gyrokinetic particle simulation of current-driven instability in fusion plasmas. III. Collisionless tearing mode

A finite-mass electron fluid model for low frequency electromagnetic fluctuations, particularly the collisionless tearing mode, has been implemented in the gyrokinetic toroidal code. Using this fluid model, linear properties of the collisionless tearing mode have been verified. Simulations verify that the linear growth rate of the single collisionless tearing mode is proportional to D{sub e}{sup 2}, where D{sub e} is the electron skin depth. On the other hand, the growth rate of a double tearing mode is proportional to D{sub e} in the parameter regime of fusion plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Numerical simulation of systems of shear bands in ductile metal with inclusions

We develop a method for numerical simulations of high strain-rate loading of mesoscale samples of ductile metal with inclusions. Because of its small-scale inhomogeneity, the composite material is prone to localized shear deformation (adiabatic shear bands). This method employs the Generalized Method of Cells of Paley and Aboudi [Mech. Materials, vol. 14, pp. 127–139, 1992] to ensure that the micro mechanical behavior of the metal and inclusions is reflected properly in the behavior of the composite at the mesoscale. To find the effective plastic strain rate when shear bands are present, we extend and apply the analytic and numerical analysis of shear bands of Glimm, Plohr, and Sharp [Mech. Materials, vol. 24, pp. 31–41, 1996]. Our tests of the method focus on the stress/strain response in uniaxial-strain flow, both compressive and tensile, of depleted uranium metal containing silicon carbide inclusions. We use the Preston-Tonks-Wallace viscoplasticity model [J. Appl. Phys., vol. 93, pp. 211–220, 2003], which applies to the high strain-rate regime of an isotropic viscoplastic solid. In results, we verify the elevated temperature and thermal softening at shear bands in our simulations of pure DU and DU/SiC composites. We also note that in composites, due the asymmetry caused by the inclusions, shear band form at different times in different subcells. In particular, in the subcells near inclusions, shear band form much earlier than they do in pure DU.

36 MATERIALS SCIENCE↗