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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

A coupled ordinates method for solution acceleration of rarefied gas dynamics simulations

Non-equilibrium rarefied flows are frequently encountered in a wide range of applications, including atmospheric re-entry vehicles, vacuum technology, and microscale devices. Rarefied flows at the microscale can be effectively modeled using the ellipsoidal statistical Bhatnagar–Gross–Krook (ESBGK) form of the Boltzmann kinetic equation. Numerical solutions of these equations are often based on the finite volume method (FVM) in physical space and the discrete ordinates method in velocity space. However, existing solvers use a sequential solution procedure wherein the velocity distribution functions are implicitly coupled in physical space, but are solved sequentially in velocity space. This leads to explicit coupling of the distribution function values in velocity space and slows down convergence in systems with low Knudsen numbers. Furthermore, this also makes it difficult to solve multiscale problems or problems in which there is a large range of Knudsen numbers. In this paper, we extend the coupled ordinates method (COMET), previously developed to study participating radiative heat transfer, to solve the ESBGK equations. In this method, at each cell in the physical domain, distribution function values for all velocity ordinates are solved simultaneously. This coupled solution is used as a relaxation sweep in a geometric multigrid method in the spatial domain. Enhancements to COMET to account for the non-linearity of the ESBGK equations, as well as the coupled implementation of boundary conditions, are presented. The methodology works well with arbitrary convex polyhedral meshes, and is shown to give significantly faster solutions than the conventional sequential solution procedure. Acceleration factors of 5–9 are obtained for low to moderate Knudsen numbers on single processor platforms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Stabilized FE simulation of prototype thermal-hydraulics problems with integrated adjoint-based capabilities

A critical aspect of applying modern computational solution methods to complex multiphysics systems of relevance to nuclear reactor modeling, is the assessment of the predictive capability of specific proposed mathematical models. In this respect the understanding of numerical error, the sensitivity of the solution to parameters associated with input data, boundary condition uncertainty, and mathematical models is critical. Additionally, the ability to evaluate and or approximate the model efficiently, to allow development of a reasonable level of statistical diagnostics of the mathematical model and the physical system, is of central importance. In this study we report on initial efforts to apply integrated adjoint-based computational analysis and automatic differentiation tools to begin to address these issues. The study is carried out in the context of a Reynolds averaged Navier–Stokes approximation to turbulent fluid flow and heat transfer using a particular spatial discretization based on implicit fully-coupled stabilized FE methods. Initial results are presented that show the promise of these computational techniques in the context of nuclear reactor relevant prototype thermal-hydraulics problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

A mass and momentum conserving unsplit semi-Lagrangian framework for simulating multiphase flows

In this work, we present a computational methodology for convection and advection that handles discontinuities with second order accuracy and maintains conservation to machine precision. This method can transport a variety of discontinuous quantities and is used in the context of an incompressible gas–liquid flow to transport the phase interface, momentum, and scalars. The proposed method provides a modification to the three-dimensional, unsplit, second-order semi-Lagrangian flux method of Owkes & Desjardins (JCP, 2014). The modification adds a refined grid that provides consistent fluxes of mass and momentum defined on a staggered grid and discrete conservation of mass and momentum, even for flows with large density ratios. Additionally, the refined grid doubles the resolution of the interface without significantly increasing the computational cost over previous non-conservative schemes. This is possible due to a novel partitioning of the semi-Lagrangian fluxes into a small number of simplices. The proposed scheme is tested using canonical verification tests, rising bubbles, and an atomizing liquid jet.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Frustration- and doping-induced magnetism in a Fermi–Hubbard simulator

Geometrical frustration in strongly correlated systems can give rise to a plethora of novel ordered states and intriguing magnetic phases, such as quantum spin liquids. Promising candidate materials for such phases can be described by the Hubbard model on an anisotropic triangular lattice, a paradigmatic model capturing the interplay between strong correlations and magnetic frustration. However, the fate of frustrated magnetism in the presence of itinerant dopants remains unclear, as well as its connection to the doped phases of the square Hubbard model. Here we investigate the local spin order of a Hubbard model with controllable frustration and doping, using ultracold fermions in anisotropic optical lattices continuously tunable from a square to a triangular geometry. At half-filling and strong interactions U/t ≈ 9, we observe at the single-site level how frustration reduces the range of magnetic correlations and drives a transition from a collinear Néel antiferromagnet to a short-range correlated 120° spiral phase. Away from half-filling, the triangular limit shows enhanced antiferromagnetic correlations on the hole-doped side and a reversal to ferromagnetic correlations at particle dopings above 20%, hinting at the role of kinetic magnetism in frustrated systems. Furthermore, this work paves the way towards exploring possible chiral ordered or superconducting phases in triangular lattices and realizing t–t' square lattice Hubbard models that may be essential to describe superconductivity in cuprate materials.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Monte Carlo Simulation of Gamma-Ray Response of BaF2 and CaF2

We have employed a Monte Carlo (MC) method to study intrinsic properties of two alkaline-earth halides, namely BaF2 and CaF2, relevant to their use as radiation detector materials. The MC method follows the fate of individual electron-hole (e-h) pairs and thus allows for a detailed description of the microscopic structure of ionization tracks created by incident γ-ray radiation. The properties of interest include the mean energy required to create an e-h pair, W, Fano factor, F, the maximum theoretical light yield, and the spatial distribution of e-h pairs resulting from γ-ray excitation. Although W and F vary with incident photon energy at low energies, they tend to constant values at energies higher than 1 keV. W is determined to be 18.9 and 19.8 eV for BaF2 and CaF2, respectively, in agreement with published data. The e-h pair spatial distributions exhibit a linear distribution along the fast electron tracks with high e-h pair densities at the end of the tracks. Most e-h pairs are created by interband transition and plasmon excitation in both scintillators, but the e-h pairs along fast electron tracks in BaF2 are slightly clustered, forming nanoscale domains and resulting in the higher e-h pair densities than in CaF2. Combining the maximum theoretical light yields calculated for BaF2 and CaF2 with those obtained for CsI and NaI shows that the theoretical light yield decreases linearly with increasing band gap energy.

detector materials↗
DOE OSTI2015

Temporal resolution criterion for correctly simulating relativistic electron motion in a high-intensity laser field

Particle-in-cell codes are now standard tools for studying ultra-intense laser-plasma interactions. Motivated by direct laser acceleration of electrons in sub-critical plasmas, we examine temporal resolution requirements that must be satisfied to accurately calculate electron dynamics in strong laser fields. Using the motion of a single electron in a perfect plane electromagnetic wave as a test problem, we show surprising deterioration of the numerical accuracy with increasing wave amplitude a{sub 0} for a given time-step. We go on to show analytically that the time-step must be significantly less than λ/ca{sub 0} to achieve good accuracy. We thus propose adaptive electron sub-cycling as an efficient remedy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Electrolyte pore/solution partitioning by expanded grand canonical ensemble Monte Carlo simulation

Using a newly developed grand canonical Monte Carlo approach based on fractional exchanges of dissolved ions and water molecules, we studied equilibrium partitioning of both components between laterally extended apolar confinements and surrounding electrolyte solution. Accurate calculations of the Hamiltonian and tensorial pressure components at anisotropic conditions in the pore required the development of a novel algorithm for a self-consistent correction of nonelectrostatic cut-off effects. At pore widths above the kinetic threshold to capillary evaporation, the molality of the salt inside the confinement grows in parallel with that of the bulk phase, but presents a nonuniform width-dependence, being depleted at some and elevated at other separations. The presence of the salt enhances the layered structure in the slit and lengthens the range of inter-wall pressure exerted by the metastable liquid. Solvation pressure becomes increasingly repulsive with growing salt molality in the surrounding bath. Depending on the sign of the excess molality in the pore, the wetting free energy of pore walls is either increased or decreased by the presence of the salt. Because of simultaneous rise in the solution surface tension, which increases the free-energy cost of vapor nucleation, the rise in the apparent hydrophobicity of the walls has not been shown to enhance the volatility of the metastable liquid in the pores.

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

Application of a New Ensemble Conserving Quantum Dynamics Simulation Algorithm to Liquid para-Hydrogen and ortho-Deuterium

Here, we apply the Feynman-Kleinert Quasi-Classical Wigner (FK-QCW) method developed in our previous work [Smith et al., J. Chem. Phys. 142, 244112 (2015)] for the determination of the dynamic structure factor of liquid para-hydrogen and ortho-deuterium at state points of (T = 20.0 K, n = 21.24 nm -3 ) and (T = 23.0 K, n = 24.61 nm -3 ), respectively. When applied to this challenging system, it is shown that this new FK-QCW method consistently reproduces the experimental dynamic structure factor reported by Smith et al. [J. Chem. Phys. 140, 034501 (2014)] for all momentum transfers considered. Moreover, this shows that FK-QCW provides a substantial improvement over the Feynman-Kleinert linearized path-integral method, in which purely classical dynamics are used. Furthermore, for small momentum transfers, it is shown that FK-QCW provides nearly the same results as ring-polymer molecular dynamics (RPMD), thus suggesting that FK-QCW provides a potentially more appealing algorithm than RPMD since it is not formally limited to correlation functions involving linear operators.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Theoretically informed Monte Carlo simulation of liquid crystals by sampling of alignment-tensor fields

A theoretically informed coarse-grained Monte Carlo method is proposed for studying liquid crystals. The free energy functional of the system is described in the framework of the Landau-de Gennes formalism. The alignment field and its gradients are approximated by finite differences, and the free energy is minimized through a stochastic sampling technique. The validity of the proposed method is established by comparing the results of the proposed approach to those of traditional free energy minimization techniques. Its usefulness is illustrated in the context of three systems, namely, a nematic liquid crystal confined in a slit channel, a nematic liquid crystal droplet, and a chiral liquid crystal in the bulk. It is found that for systems that exhibit multiple metastable morphologies, the proposed Monte Carlo method is generally able to identify lower free energy states that are often missed by traditional approaches. Importantly, the Monte Carlo method identifies such states from random initial configurations, thereby obviating the need for educated initial guesses that can be difficult to formulate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A generalized force-modified potential energy surface for mechanochemical simulations

We describe the modifications that a spatially varying external load produces on a Born-Oppenheimer potential energy surface (PES) by calculating static quantities of interest. The effects of the external loads are exemplified using electronic structure calculations (at the HF/6-31G{sup ∗∗} level) of two different molecules: ethane and hexahydro-1,3,5-trinitro-s-triazine (RDX). The calculated transition states and Hessian matrices of stationary points show that spatially varying external loads shift the stationary points and modify the curvature of the PES, thereby affecting the harmonic transition rates by altering both the energy barrier as well as the prefactor. The harmonic spectra of both molecules are blueshifted with increasing compressive “pressure.” Some stationary points on the RDX-PES disappear under application of the external load, indicating the merging of an energy minimum with a saddle point.

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

Plasma viscosity with mass transport in spherical inertial confinement fusion implosion simulations

The effects of viscosity and small-scale atomic-level mixing on plasmas in inertial confinement fusion(ICF) currently represent challenges in ICF research. Many current ICF hydrodynamic codes ignore the effects of viscosity though recent research indicates viscosity and mixing by classical transport processes may have a substantial impact on implosion dynamics. In this paper, we have implemented a Lagrangian hydrodynamic code in one-dimensional spherical geometry with plasmaviscosity and mass transport and including a three temperature model for ions, electrons, and radiation treated in a gray radiation diffusion approximation. The code is used to study ICF implosion differences with and without plasmaviscosity and to determine the impacts of viscosity on temperature histories and neutron yield. It was found that plasmaviscosity has substantial impacts on ICF shock dynamics characterized by shock burn timing, maximum burn temperatures, convergence ratio, and time history of neutron production rates. Finally, plasmaviscosity reduces the need for artificial viscosity to maintain numerical stability in the Lagrangian formulation and also modifies the flux-limiting needed for electron thermal conduction.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗