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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2016

Partially coherent wavefront propagation simulations: Mirror and monochromator crystal quality assessment

We have applied fully-and partially-coherent synchrotron radiation wavefront propagation simulations, implemented in the “Synchrotron Radiation Workshop” (SRW) computer code, to analyse the effects of imperfect mirrors and monochromator at the Coherent Hard X-ray beamline. This beamline is designed for X-ray Photon Correlation Spectroscopy, a technique that heavily relies on the partial coherence of the X-ray beam and benefits from a careful preservation of the X-ray wavefront. We present simulations and a comparison with the measured beam profile at the sample position, which show the impact of imperfect optics on the wavefront.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Phonocatalysis. An ab initio simulation experiment

Using simulations, we postulate and show that heterocatalysis on large-bandgap semiconductors can be controlled by substrate phonons, i.e., phonocatalysis. With ab initio calculations, including molecular dynamic simulations, the chemisorbed dissociation of XeF{sub 6} on h-BN surface leads to formation of XeF{sub 4} and two surface F/h-BN bonds. The reaction pathway and energies are evaluated, and the sorption and reaction emitted/absorbed phonons are identified through spectral analysis of the surface atomic motion. Due to large bandgap, the atomic vibration (phonon) energy transfer channels dominate and among them is the match between the F/h-BN covalent bond stretching and the optical phonons. We show that the chemisorbed dissociation (the pathway activation ascent) requires absorption of large-energy optical phonons. Then using progressively heavier isotopes of B and N atoms, we show that limiting these high-energy optical phonons inhibits the chemisorbed dissociation, i.e., controllable phonocatalysis.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Density-functional theory computer simulations of CZTS{sub 0.25}Se{sub 0.75} alloy phase diagrams

Density-functional theory simulations of CZTS, CZTSe, and CZTS{sub 0.25}Se{sub 0.75} photovoltaic compounds have been performed to investigate the stability of the CZTS{sub 0.25}Se{sub 0.75} alloy vs. decomposition into CZTS, CZTSe, and other secondary compounds. The Gibbs energy for vibrational contributions was estimated by calculating phonon spectra and thermodynamic properties at finite temperatures. It was demonstrated that the CZTS{sub 0.25}Se{sub 0.75} alloy is stabilized not by enthalpy of formation but primarily by the mixing contributions to the Gibbs energy. The Gibbs energy gains/losses for several decomposition reactions were calculated as a function of temperature with/without intermixing and vibration contributions to the Gibbs energy. A set of phase diagrams was built in the multidimensional space of chemical potentials at 300 K and 900 K temperatures to demonstrate alloy stability and boundary compounds at various chemical conditions. It demonstrated for CZTS{sub 0.25}Se{sub 0.75} that the chemical potentials for stability differ between typical processing temperature (∼900 K) and operating temperature (300 K). This implies that as cooling progresses, the flux/concentration of S should be increased in MBE growth to maintain the CZTS{sub 0.25}Se{sub 0.75} in a thermodynamically stable state to minimize phase decomposition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

An intercomparison of wall fluxes in a turbulent thermal convection chamber: Direct numerical simulations and wall-modeled large-eddy simulations enhanced by machine learning

Thermal convection in a closed chamber is driven by a warm bottom, a cold top, and side walls at various temperatures. Although wall fluxes are the source of convection energy, accurately modeling these fluxes (i.e., the wall model) is challenging. In large-eddy simulations (LESs), many wall models are traditionally derived from the canonical boundary layer, which may be unsuitable for thermal convection bounded by both horizontal and vertical walls. This study conducts a model intercomparison of dry convection in a cubic-meter chamber using three direct numerical simulations (DNSs) and four LESs with different wall models. The LESs employ traditional wall models, a new wall model employing physics-aware neural networks, and a refined grid near the walls. The experiment involves four cases with varying sidewall temperatures. Our results show that LESs capture the main flow features and the trends of mean fluxes. The physics-aware neural networks and refined wall grids can improve the temporally averaged local fluxes when the large-scale circulation has a preferred direction. Even without the local improvement of wall fluxes, the LES flow quantities (temperature and velocities) can still largely match those in DNSs, provided the mean flux largely matches the DNSs. Additionally, DNSs reveal that a variation in corner treatments has minimal impacts on the flow quantities away from corners. Finally, LESs underestimate the mean fluxes of the entire wall due to their inability to resolve corner regions, but their mean flux away from the corner can better match DNS.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

A Case Study on Pathogen Transport, Deposition, Evaporation and Transmission: Linking High-Fidelity Computational Fluid Dynamics Simulations to Probability of Infection

A high-fidelity, low-Mach computational fluid dynamics simulation tool that includes evaporating droplets and variable-density turbulent flow coupling is well-suited to ascertain transmission probability and supports risk mitigation methods development for airborne infectious diseases such as COVID-19. A multi-physics large-eddy simulation-based paradigm is used to explore droplet and aerosol pathogen transport from a synthetic cough emanating from a kneeling humanoid. For an outdoor configuration that mimics the recent open-space social distance strategy of San Francisco, maximum primary droplet deposition distances are shown to approach 8.1 m in a moderate wind configuration with the aerosol plume transported in excess of 15 m. In quiescent conditions, the aerosol plume extends to approximately 4 m before the emanating pulsed jet becomes neutrally buoyant. A dose–response model, which is based on previous SARS coronavirus (SARS-CoV) data, is exercised on the high-fidelity aerosol transport database to establish relative risk at eighteen virtual receptor probe locations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

SUPERNOVA SIMULATIONS AND STRATEGIES FOR THE DARK ENERGY SURVEY

We present an analysis of supernova light curves simulated for the upcoming Dark Energy Survey (DES) supernova search. The simulations employ a code suite that generates and fits realistic light curves in order to obtain distance modulus/redshift pairs that are passed to a cosmology fitter. We investigated several different survey strategies including field selection, supernova selection biases, and photometric redshift measurements. Using the results of this study, we chose a 30 deg{sup 2} search area in the griz filter set. We forecast (1) that this survey will provide a homogeneous sample of up to 4000 Type Ia supernovae in the redshift range 0.05 <z < 1.2 and (2) that the increased red efficiency of the DES camera will significantly improve high-redshift color measurements. The redshift of each supernova with an identified host galaxy will be obtained from spectroscopic observations of the host. A supernova spectrum will be obtained for a subset of the sample, which will be utilized for control studies. In addition, we have investigated the use of combined photometric redshifts taking into account data from both the host and supernova. We have investigated and estimated the likely contamination from core-collapse supernovae based on photometric identification, and have found that a Type Ia supernova sample purity of up to 98% is obtainable given specific assumptions. Furthermore, we present systematic uncertainties due to sample purity, photometric calibration, dust extinction priors, filter-centroid shifts, and inter-calibration. We conclude by estimating the uncertainty on the cosmological parameters that will be measured from the DES supernova data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

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

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

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Formation of compact clusters from high resolution hybrid cosmological simulations

The early universe hosted a large population of small dark matter 'minihalos' that were too small to cool and form stars on their own. These existed as static objects around larger galaxies until acted upon by some outside influence. Outflows, which have been observed around a variety of galaxies, can provide this influence in such a way as to collapse, rather than disperse, the minihalo gas. Gray and Scannapieco performed an investigation in which idealized spherically symmetric minihalos were struck by enriched outflows. Here we perform high-resolution cosmological simulations that form realistic minihalos, which we then extract to perform a large suite of simulations of outflow-minihalo interactions including non-equilibrium chemical reactions. In all models, the shocked minihalo forms molecules through non-equilibrium reaction, and then cools to form dense, chemically homogenous clumps of star-forming gas. The formation of these high-redshift clusters may be observable with the next generation of telescopes and the largest of them should survive to the present-day, having properties similar to halo globular clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Numerical simulations of optically thick accretion onto a black hole. II. Rotating flow

In this paper, we report on recent upgrades to our general relativistic radiation magnetohydrodynamics code, Cosmos++, including the development of a new primitive inversion scheme and a hybrid implicit-explicit solver with a more general M {sub 1} closure relation for the radiation equations. The new hybrid solver helps stabilize the treatment of the radiation source terms, while the new closure allows for a much broader range of optical depths to be considered. These changes allow us to expand by orders of magnitude the range of temperatures, opacities, and mass accretion rates, and move a step closer toward our goal of performing global simulations of radiation-pressure-dominated black hole accretion disks. In this work, we test and validate the new method against an array of problems. We also demonstrate its ability to handle super-Eddington, quasi-spherical accretion. Even with just a single proof-of-principle simulation, we already see tantalizing hints of the interesting phenomenology associated with the coupling of radiation and gas in super-Eddington accretion flows.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

WHISTLER TURBULENCE FORWARD CASCADE VERSUS INVERSE CASCADE: THREE-DIMENSIONAL PARTICLE-IN-CELL SIMULATIONS

We present the results of the first fully three-dimensional particle-in-cell simulations of decaying whistler turbulence in a magnetized, homogeneous, collisionless plasma in which both forward cascades to shorter wavelengths, and inverse cascades to longer wavelengths are allowed to proceed. For the electron beta β {sub e} = 0.10 initial value considered here, the early-time rate of inverse cascade is very much smaller than the rate of forward cascade, so that at late times the fluctuation energy in the regime of the inverse cascade is much weaker than that in the forward cascade regime. Similarly, the wavevector anisotropy in the inverse cascade regime is much weaker than that in the forward cascade regime.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

AXISYMMETRIC AB INITIO CORE-COLLAPSE SUPERNOVA SIMULATIONS OF 12-25 M{sub Sun} STARS

We present an overview of four ab initio axisymmetric core-collapse supernova simulations employing detailed spectral neutrino transport computed with our CHIMERA code and initiated from Woosley and Heger progenitors of mass 12, 15, 20, and 25 M{sub Sun }. All four models exhibit shock revival over {approx}200 ms (leading to the possibility of explosion), driven by neutrino energy deposition. Hydrodynamic instabilities that impart substantial asymmetries to the shock aid these revivals, with convection appearing first in the 12 M{sub Sun} model and the standing accretion shock instability appearing first in the 25 M{sub Sun} model. Three of the models have developed pronounced prolate morphologies (the 20 M{sub Sun} model has remained approximately spherical). By 500 ms after bounce the mean shock radii in all four models exceed 3000 km and the diagnostic explosion energies are 0.33, 0.66, 0.65, and 0.70 Bethe (B = 10{sup 51} erg) for the 12, 15, 20, and 25 M{sub Sun} models, respectively, and are increasing. The three least massive of our models are already sufficiently energetic to completely unbind the envelopes of their progenitors (i.e., to explode), as evidenced by our best estimate of their explosion energies, which first become positive at 320, 380, and 440 ms after bounce. By 850 ms the 12 M{sub Sun} diagnostic explosion energy has saturated at 0.38 B, and our estimate for the final kinetic energy of the ejecta is {approx}0.3 B, which is comparable to observations for lower mass progenitors.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Simulating complex atomistic processes: On-the-fly kinetic Monte Carlo scheme with selective active volumes

An accelerated atomistic kinetic Monte Carlo (KMC) approach for evolving complex atomistic structures has been developed. The method incorporates on-the-fly calculations of transition states (TSs) with a scheme for defining active volumes (AVs) in an off-lattice (relaxed) system. In contrast to conventional KMC models that require all reactions to be predetermined, this approach is self-evolving and any physically relevant motion or reaction may occur. Application of this self-evolving atomistic kinetic Monte Carlo (SEAK-MC) approach is illustrated by predicting the evolution of a complex defect configuration obtained in a molecular dynamics (MD) simulation of a displacement cascade in Fe. Over much longer times, it was shown that interstitial clusters interacting with other defects may change their structure, e.g., from glissile to sessile configuration. The direct comparison with MD modeling confirms the atomistic fidelity of the approach, while the longer time simulation demonstrates the unique capability of the model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

SciDAC Center for Simulation of Wave-Plasma Interactions - Iterated Finite-Orbit Monte Carlo Simulations with Full-Wave Fields for Modeling Tokamak ICRF Wave Heating Experiments - Final Report

This final report describes the work performed under U.S. Department of Energy Cooperative Agreement DE-FC02-08ER54954 for the period April 1, 2011 through March 31, 2013. The goal of this project was to perform iterated finite-orbit Monte Carlo simulations with full-wall fields for modeling tokamak ICRF wave heating experiments. In year 1, the finite-orbit Monte-Carlo code ORBIT-RF and its iteration algorithms with the full-wave code AORSA were improved to enable systematical study of the factors responsible for the discrepancy in the simulated and the measured fast-ion FIDA signals in the DIII-D and NSTX ICRF fast-wave (FW) experiments. In year 2, ORBIT-RF was coupled to the TORIC full-wave code for a comparative study of ORBIT-RF/TORIC and ORBIT-RF/AORSA results in FW experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗