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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS1971

Shock wave structure using nonlinear model Boltzmann equations

The structure of a strong plane shock wave in a monatomic rarefied perfect gas is one of the simplest problems able to be posed in kinetic theory, and one of the hardest to solve. Its simplicity lies in the absence of solid boundaries, geometrical complications, or internal molecular energy. Its difficulty arises from the great departure of the gas from equilibrium within the shock, which invalidates many of the techniques used successfully elsewhere in kinetic theory. In addition to this theoretical challenge, the modern development of ballistics and hypersonic flight has helped to stimulate extensive theoretical and experimental interest in the shock problem. The experimenters in turn have encountered great difficulties on account of the very small physical dimensions of shocks. In fact, until very recently indeed, any close comparisons of theoretical and experimental shock structure results have been rather unprofitable due to the inadequacies of both theory and experiment. During the last few years this situation has been appreciably improved by development of the Monte Carlo method. This allows idealized 'experiments' to be performed on large computers instead of in wind tunnels, using a known intermolecular force law. The most developed of these methods has been shown to be equivalent theoretically to the Boltzmann equation and to give results which agree extremely closely with measurements of high accuracy. Thus Monte Carlo results not only form the soundest basis for our present theoretical knowledge of shock wave structure, but, for purposes of developing other theories, can also be considered a very valuable experimental resource. However, such results remain very expensive to obtain. In this thesis we develop more economical kinetic theory methods for the approximate prediction of shock structure, and compare our results with those of the Monte Carlo method.

Segal, Ben Maurice↗
DOE OSTI2022

Neural network acceleration of large-scale structure theory calculations

Here, we make use of neural networks to accelerate the calculation of power spectra required for the analysis of galaxy clustering and weak gravitational lensing data. For modern perturbation theory codes, evaluation time for a single cosmology and redshift can take on the order of two seconds. In combination with the comparable time required to compute linear predictions using a Boltzmann solver, these calculations are the bottleneck for many contemporary large-scale structure analyses. Here, we construct neural network-based surrogate models for Lagrangian perturbation theory (LPT) predictions of matter power spectra, real and redshift space galaxy power spectra, and galaxy-matter cross power spectra that attain ~ 0.1% (at one sigma) accuracy over a broad range of scales in a ωCDM parameter space. The neural network surrogates can be evaluated in approximately one millisecond, a factor of 1000 times faster than the full Boltzmann code and LPT computations. In a simulated full-shape redshift space galaxy power spectrum analysis, we demonstrate that the posteriors obtained using our surrogates are accurate compared to those obtained using the full LPT model. We make our surrogate models public at https://github.com/sfschen/EmulateLSS, so that others may take advantage of the speed gains they provide to enable rapid iteration on analysis settings, something that is essential in complex contemporary large-scale structure analyses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Modeling the electron cyclotron emission radiation signature from suprathermal electrons in a tokamak

An Electron Cyclotron Emission (ECE) modeling code has been developed to model ECE radiation with an arbitrary electron momentum distribution, a small oblique angle, both ordinary (O-mode) and extraordinary polarizations (X-mode), and multiple cyclotron frequency harmonics. The emission and absorption coefficients are calculated using the Poynting theorem from the cold plasma dispersion and the electron–microwave interaction from the full anti-Hermitian tensor. The modeling shows several ECE radiation signatures that can be used to diagnose the population of suprathermal electrons in a tokamak. First, in an n = 2 X-mode (X2) optically thick plasma and oblique ECE view, the modeling shows that only suprathermal electrons, which reside in a finite region of the velocity and space domains, can effectively generate cyclotron emissions to the ECE receiver. The code also finds that the O1 mode is sensitive to suprathermal electrons of both a high v ⊥ and v || , while the X2 mode is dominantly sensitive to suprathermal electrons of a high v ⊥ . Finally, the modeling shows that an oblique ECE system with both X/O polarization and a broad frequency coverage can be used to effectively yield information of the suprathermal electron population in a tokamak.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Defect-induced phonon-resonant scattering and its influence on thermal transport of irradiated thorium-dioxide

Thermal transport in proton irradiated thorium-dioxide (ThO 2 ) is investigated. Using a combination of experiments and first-principles computational framework, the role of lattice defects on thermal conductivity is analyzed. A resonant-phonon scattering mechanism beyond the traditionally considered Rayleigh scattering is found to significantly influence low-temperature thermal transport in the presence of irradiation-induced point defects. The existence of localized phonon modes associated with irradiation-induced defects is suggested by the inability of the first-principles based thermal conductivity model—which considers only three-phonon interactions and phonon-defects scattering using the Tamura formalism—to predict the experimental results, unless a resonant scattering mechanism is included. The emergence of additional peaks in the Raman spectra in the proximity of phonon-resonant frequency provides further evidence for the existence of localized modes. Coupled with a microstructure evolution model, this analysis enables more accurate analysis for contrasting the contributions of different phonon scattering mechanisms across all irradiation doses and temperatures.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1973

Constitutive relations associated with the Mott-Smith distribution function

It is shown that the distribution function assumed by Mott-Smith determines a unique relation between heat flux, stress, and fluid velocity given by q = (3/2) tau u - i.e., it provides a constitutive relation for heat flux, and it also determines a simple expression for the ratio of third-order central moments. These expressions allow the equation of transfer for (C sub x) squared to be cast in a form that yields a nonlinear constitutive relation for stress. The results obtained from the Mott-Smith ansatz are compared with the theory of Baganoff and Nathenson (1970) and results from a numerical solution of the Boltzmann equation for shock-wave structure obtained by Hicks et al. (1972).

Nathenson, M.↗
NASA NTRS1981

Kinetic theory of relativistic plasmas

The thermalization of particle kinetic motion by binary collisions is considered for a plasma with a Boltzmann constant-temperature product approximately equal to 10 to 100 times the product of the electron mass with the square of the speed of light. At this temperature, the principal mechanism for relaxation of electron motion is via radiationless electron-electron collisions (Moller scattering). Ions are nonrelativistic, but are energetic enough so that their Coulomb scattering can be treated in the Born approximation. Relaxation times are computed and Boltzmann-equation Fokker-Planck operators are derived for the various binary-collision processes. The expression for the rate of kinetic energy exchange between electron and ion gases is derived for the case where the gases are at different temperatures.

Gould, R. J.↗
NASA NTRS1980

A gravitational kinetic theory for planetesimals

An analytical theory is developed for the velocity evolution of nonaccreting planetesimal populations, based on the Boltzmann and Fokker-Planck equations. Adapting Shkarofsky's calculation of plasma viscosities, the rate of increase in random velocities due to gravitational encounters between planetesimals of equal mass is found to be one-third to one-half Safronov's result. Comparison with Wetherill's numerical experiments suggests that the Fokker-Planck equation underestimates the effectiveness of encounters and that Safronov's value is approximately correct. For populations of nonuniform sizes, the Fokker-Planck equation indicates an efficient redistribution of energy from the largest bodies to the smaller ones. By conserving angular momentum, the rate of radial spreading of orbits is also derived.

Stewart, G. R.↗
DOE OSTI2022

Formulation of the density eigenvalue problem in neutron transport for relevant engineering applications

A new formulation of the density eigenvalue problem for the neutron transport equation is presented. This new eigenvalue, named ζ eigenvalue can be introduced freely in the transport model, acting on a selected portion of the phase space. Despite its broader applications and its connection with the nature of the transport operator, the ζ eigenvalue has been presented here mainly as a design-oriented technique for the efficient evaluation of the critical concentration for a specific nuclide (or mixture of nuclides). This new eigenvalue is particularly adequate to study the definition of the material composition in the criticality design process of a multiplying system. The method is then applied for the study of classical problems such as the critical moderation ratio and the poison concentration to control the reactor. Some results are presented in one dimensional configuration using the multi- group spherical harmonics approach. This eigenvalue formulation proves to be a convenient and useful way to attain criticality, also for complex, realistic systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Investigating the AGN-201M research reactor's unique dominance ratio

The AGN-201M reactor is a small, thermal spectrum reactor located at the University of New Mexico (UNM). It is moderated by polyethylene, reflected by graphite, with fuel comprised of uranium microspheres embedded in polyethylene plates that are separated by an aluminum baffle. The dominance ratio of a multiplying system is the ratio of the first higher-mode eigenvalue to the fundamental, k{sub 1}/k{sub 0}. It is a key parameter in characterizing the rate of convergence, analyzing system stability, and determining how tightly coupled the system's neutron fission is. The purpose of this paper is to investigate the system's unusually low dominance ratio of 0.632. This investigation varied the reactor's physical parameters, such as the fuel geometry, fuel density, and reflector thickness, and examined their impact on the reactor's dominance ratio. Additionally, this study examined neutronically similar systems in hopes of identifying common causes for systems with low dominance ratios. The reason why the dominance ratio of the reactor is small compared to larger thermal reactors was determined to be because of its significantly smaller geometry and the composition of the fuel plates. The reflector's effect on the dominance ratio is small in comparison to the other factors, but was found to have a non-zero effect. Furthermore, the AGN-201M was found to have a significantly lower dominance ratio than systems in which it shares a very high (c{sub k} >95%) degree of neutronic similarity.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations

elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron–phonon Boltzmann transport equations from first principles. Using results from density functional and density functional perturbation theory as inputs, it can calculate the effect of the non-equilibrium phonons on the electronic transport (phonon drag) and non-equilibrium electrons on the phononic transport (electron drag) in a fully self-consistent manner and obeying the constraints mandated by thermodynamics. It can calculate the lattice, charge, and thermoelectric transport coefficients for the temperature gradient and electric fields, and the effect of the mutual electron–phonon drag on these transport properties. The code fully exploits the symmetries of the crystal and the transport-active window to allow the sampling of extremely fine electron and phonon wave vector meshes required for accurately capturing the drag phenomena. The corray feature of modern Fortran, which offers native and convenient support for parallelization, is utilized. The code is compact, readable, well-documented, and extensible by design.

electron drag↗
DOE OSTI2022

First principles thermal transport modeling in GaN and related materials

Gallium nitride is a wide bandgap material utilized in a variety of technologies, including high-power electronics and light-emitting diodes, partly due to its favorable thermal properties. This chapter describes modern first-principles-based modeling of phonons and lattice thermal conductivity (k) of GaN, III-nitrides and related materials. In particular, we describe the theoretical underpinnings of calculating phonon dispersions, intrinsic phonon interactions, and other lattice dynamical properties from quantum perturbation theory and density functional theory (DFT) methods. Description of how these methods are then coupled with the Peierls-Boltzmann transport (PBT) equation to determine phonon distributions and lifetimes relevant for thermal transport is given. These theoretical and numerical methods have demonstrated quantitative accuracy and predictive power for calculating pristine k and defect-limited k from first principles for a variety of materials. We present a review of the literature utilizing DFT-PBT methods to understand novel k behaviors in III-nitrides and related materials.

Lindsay, Lucas↗
NASA NTRS1991

High temperature electronic excitation and ionization rates in gases

The relaxation times for electronic excitation due to electron bombardment of atoms was found to be quite short, so that electron kinetic temperature (T sub e) and the electron excitation temperature (T asterisk) should equilibrate quickly whenever electrons are present. However, once equilibrium has been achieved, further energy to the excited electronic states and to the kinetic energy of free electrons must be fed in by collisions with heavy particles that cause vibrational and electronic state transitions. The rate coefficients for excitation of electronic states produced by heavy particle collision have not been well known. However, a relatively simple semi-classical theory has been developed here which is analytic up to the final integration over a Boltzmann distribution of collision energies; this integral can then be evaluated numerically by quadrature. Once the rate coefficients have been determined, the relaxation of electronic excitation energy can be evaluated and compared with the relaxation rates of vibrational excitation. Then the relative importance of these two factors, electronic excitation and vibrational excitation by heavy particle collision, on the transfer of energy to free electron motion, can be assessed.

Hansen, Frederick↗
DOE OSTI2023

Electron–phonon physics from first principles using the EPW code

EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally localized Wannier functions to efficiently compute electron–phonon coupling matrix elements, and to perform predictive calculations of temperature-dependent properties and phonon-assisted quantum processes in bulk solids and low-dimensional materials. Here, we report on significant developments in the code since 2016, namely: a transport module for the calculation of charge carrier mobility under electric and magnetic fields using the Boltzmann transport equation; a superconductivity module for calculations of phonon-mediated superconductors using the anisotropic multi-band Eliashberg theory; an optics module for calculations of phonon-assisted indirect transitions; a module for the calculation of small and large polarons without supercells; and a module for calculating band structure renormalization and temperature-dependent optical spectra using the special displacement method. For each capability, we outline the methodology and implementation and provide example calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

ForestFlow: predicting the Lyman-α forest clustering from linear to nonlinear scales

On large scales, the Lyman-α forest provides insights into the expansion history of the Universe, while on small scales, it imposes strict constraints on the growth history, the nature of dark matter, and the sum of neutrino masses. This work introduces ForestFlow, a novel framework that bridges the gap between large- and small-scale analyses, which have traditionally relied on distinct modeling approaches. Using conditional normalizing flows, ForestFlow predicts the two Lyman-α linear biases (b δ and b η ) and six parameters describing small-scale deviations of the three-dimensional flux power spectrum (P 3D ) from linear theory as a function of cosmology and intergalactic medium physics. These are then combined with a Boltzmann solver to make consistent predictions, from arbitrarily large scales down to the nonlinear regime, for P 3D and any other statistics derived from it. Trained on a suite of 30 fixed-and-paired cosmological hydrodynamical simulations spanning redshifts from z = 2 to 4.5, ForestFlow achieves 3 and 1.5% precision in describing P 3D and the one-dimensional flux power spectrum (P 1D ) from linear scales to k = 5 Mpc −1 and k ∥ = 4 Mpc −1 , respectively. Thanks to its conditional parameterization, ForestFlow shows similar performance for ionization histories and two ΛCDM model extensions – massive neutrinos and curvature – even though none of these are included in the training set. This framework will enable full-scale cosmological analyses of Lyman-α forest measurements from the DESI survey.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Thermodynamics of the Inner Heliosheath

We derive annual sky maps of the proton temperature in the inner heliosheath (IHS), and track their temporal evolution over the years 2009–2016 of Interstellar Boundary Explorer observations. Other associated thermodynamic parameters also determined are the density, kappa (the parameter that characterizes kappa distributions), temperature rate, polytropic index, and entropy. We exploit the theory of kappa distributions and their connection with polytropes, to (i) express a new polytropic quantity Π that remains invariant along streamlines where temperature and density may vary, (ii) parameterize the proton flux in terms of the Π invariant and kappa, and (iii) derive the temperature and density, respectively, from the slope and intercept of the linear relationship between kappa and logarithm of Π. We find the following thermodynamic characteristics: (1) temperature sky maps and histograms shifted to their lowest values in 2012 and their highest in 2015; (2) temperature negatively correlated with density, reflecting the subisothermal polytropic behavior; (3) temperature positively correlated with kappa, revealing characteristics of the mechanism responsible for generating kappa distributions; (4) processes in IHS are subisothermal tending toward isobaric, consistent with previously published results; (5) linear relationship between kappa and polytropic indices, revealing characteristics of the particle potential energy; and (6) entropy positively correlated with polytropic index, aligned with the underlying theory that entropy increases toward the isothermal state where the kappa distribution reduces to the Maxwell–Boltzmann description.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1973

Composition dependence of ion transport coefficients in gas mixtures

A simple momentum-transfer theory for the composition dependence of ion mobilities and diffusion coefficients in gas mixtures at arbitrary field strengths is corrected, extended, and compared with a similar theory based on momentum and energy transfer, and with results based on direct solution of the Boltzmann equation by Kihara's method. Final equations are recommended for predicting composition dependences, given only results on ion mobilities and diffusion coefficients in the pure component gases.

Whealton, J. H.↗