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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Space-Dependent Calculation of the Multiplicity Moments for Shells With the Inclusion of Scattering

In recent work, we extended the methodology of multiplicity counting in nuclear safeguards by elaborating the one-speed stochastic transport theory of the calculation of the so-called multiplicity moments, i.e., the factorial moments of the number of neutrons emitted from a fissile item, following a source event from an internal neutron source [spontaneous fission and (α; n) reactions]. Calculations were made for solid spheres and cylinders, with the source being homogeneously distributed within the item. Recent measurements of the Rocky Flats Shells during the Measurement of Uranium Subcritical and Critical (MUSIC) campaign conducted by Los Alamos National Laboratory and assisted by the University of Michigan inspired us to extend the model to spherical shell geometry with a point source in the middle of the central cavity. Comparison of the calculated results with the experimental ones indicated that accounting for fission as the only neutron reaction (the standard procedure in the point model, adapted also in our work so far) was not sufficient for reaching good agreement with measurements. The model was therefore extended to include elastic scattering into the one speed formalism, whereas the effect of inelastic scattering was accounted for in an empirical way. After these extensions, good agreement was found between the calculated and the measured values. The paper describes the extension of the theory and provides concrete quantitative results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Engineering Nanoscale Thermal Transport: Size- and Spacing-Dependent Cooling of Nanostructures

Nanoscale thermal transport is becoming ever more technologically important with the development of next-generation nanoelectronics, nanomediated thermal therapies, and high efficiency thermoelectric devices. However, direct experimental measurements of nondiffusive heat flow in nanoscale systems are challenging, and first-principle models of real geometries are not yet computationally feasible. In recent work, we used ultrafast pulses of short-wavelength light to uncover a previously-unobserved regime of nanoscale thermal transport that occurs when the width and separation of heat sources are comparable to the mean free paths of the dominant heat-carrying phonons in the substrate. We now systematically compare thermal transport from gratings of metallic nanolines with different periodicities, on both silicon and fused-silica substrates, to map the entire nanoscale thermal transport landscape – from closely spaced through increasingly isolated to fully isolated heat-transfer regimes. By monitoring the surface profile dynamics with subangstrom sensitivity, we directly measure thermal transport from the nanolines into the substrate. This allows us to quantify for the first time how the nanoline separation significantly impacts thermal transport into the substrate, making it possible to reach efficiencies that are within a factor of 2 of the diffusive (i.e., thin-film) limit. We also show that partially isolated nanolines perform significantly worse, because cooling occurs in a regime that is intermediate between close-packed and fully isolated heat sources. This work thus confirms the surprising prediction that closely spaced nanoscale heat sources can cool more quickly than when far apart. In conclusion, these results show that our predictive model is validated by experiment over a broad parameter space, which is important for benchmarking theories that go beyond the Fourier model of heat diffusion, and for informed design of nanoengineered systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Space-dependent calculation of the multiplicity moments for shells

In earlier work, we extended the methodology of multiplicity counting in nuclear safeguards, by elaborating the one-speed stochastic transport theory of the calculation of the so-called multiplicity moments, i.e. the factorial moments of the number of neutrons emitted from a fissile item, following a source event from an internal neutron source (spontaneous fission and (α, n) reactions). Calculations were made for spheres and cylinders of various shapes. In all our work so far, the material of the items was homogeneous, and the distribution of the internal source was assumed to be uniformly distributed within the item, with the neutron emission assumed to be isotropic. In the present work the calculations are extended to the case of a point source inside either a solid sphere or in a spherical shell. This necessitates the extension of the theory to non-homogeneous items and non-uniform and non-isotropic sources. This work describes the extension of the theory and provides some quantitative results. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Space-time dependent thermal conductivity in nonlocal thermal transport

Nonlocal thermal transport is generally described by the Peierls-Boltzmann transport equation (PBE). However, solving the PBE for a general space-time dependent problem remains a challenging task due to the high dimensionality of the integro-differential equation. In this work, we present a direct solution to the space-time dependent PBE with a linearized collision matrix using an eigendecomposition method. We show that there exists a generalized Fourier-type relation that links heat flux to the local temperature, and this constitutive relation defines a thermal conductivity that depends on both time and space. Combining this approach with ab initio calculations of phonon properties, we demonstrate that the space-time dependent thermal conductivity gives rise to an oscillatory response in temperature in a transient grating geometry in high thermal conductivity materials. The present solution method allows us to extend the reach of our computational capability for heat conduction to space-time dependent nondiffusive transport regimes. Here, this capability will not only enable a more accurate interpretation of thermal measurements that observe nonlocal thermal transport, but also enhance our physical understanding of nonlocal thermal transport in high thermal conductivity materials that are promising candidates for nanoscale thermal management applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Integrable coupled Liénard-type systems with balanced loss and gain

A Hamiltonian formulation of generic many-particle systems with space-dependent balanced loss and gain coefficients is presented. It is shown that the balancing of loss and gain necessarily occurs in a pair-wise fashion. Further, using a suitable choice of co-ordinates, the Hamiltonian can always be reformulated as a many-particle system in the background of a pseudo-Euclidean metric and subjected to an analogous inhomogeneous magnetic field with a functional form that is identical with space-dependent loss/gain co-efficient. The resulting equations of motion from the Hamiltonian are a system of coupled Liénard-type differential equations. Partially integrable systems are obtained for two distinct cases, namely, systems with (i) translational symmetry or (ii) rotational invariance in a pseudo-Euclidean space. A total number of m+1 integrals of motion are constructed for a system of 2m particles, which are in involution, implying that two-particle systems are completely integrable. A few exact solutions for both the cases are presented for specific choices of the potential and space-dependent gain/loss co-efficients, which include periodic stable solutions. Quantization of the system is discussed with the construction of the integrals of motion for specific choices of the potential and gain–loss coefficients. A few quasi-exactly solvable models admitting bound states in appropriate Stoke wedges are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Time-Dependent Complete Active Space Embedded in Polarizable Force Field

Electron correlation and environmental effects play important roles in electron dynamics and spectroscopic observables of chemical systems in condensed phase. In this paper, we present a time-dependent complete active space configuration interaction (TD-CASCI) approach embedded in a polaraizable force filed, MMPol. The present implementation of TD-CASCI/MMPol utilizes a direct matrix-vector contraction, allowing studies of large systems. This scheme is used to study the solvatochromic shift of coumarin 153 in methanol. The TD-CASCI/MMPol approach captures the double excitation character in the excited state wave function and accurately predicts the solvatochromic red-shift of coumarin 153 dye within the experimental range, outperforming linear response time-dependent density functional theory. The effect of using different reference orbitals for the TD-CASCI/MMPol simulation is also investigated, highlighting the need for an unbiased treatment of all electronic states in the energy range of interest.

Liu, Hongbin↗
DOE OSTI2018

Finite element solution of MHD power-law fluid with slip velocity effect and non-uniform heat source/sink

The laminar steady boundary layer flow of an incompressible MHD Power-law fluid past a continuously moving surface is investigated numerically. The study involves the influence of surface slip and non-uniform heat source/sink on the flow and heat transfer. The governing boundary layer flow equations are transformed into non-dimensional, non-linear coupled ordinary differential equations with the help of suitable similarity transformations. The Galerkin finite element method is implemented to crack the resulting system. The impact of different involved physical parameters is exhibited on the dimensionless velocity profile, temperature distributions and rate of heat transfer in graphical and tabular forms for pseudoplastic and dilatant fluids. The local Nusselt number is found to be the decreasing function of slip parameter, temperature and space-dependent heat sink parameter whereas it increases with increasing values of temperature and space dependent heat source parameter. The problem has important application in attaining the sustainable heat transfer rate for the cooling of fluids, especially in heat exchangers used frequently in chemical industry, in order to increase the trustworthiness of a system, as it removes high heat loads from these systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Validation of Thermal Scattering Laws for Light Water at Elevated Temperatures with Diffusion Experiments

Light water is the most important neutron moderator in many reactor applications. Thermal neutron scattering kernels for H bound in H 2 O are represented by ENDF-format thermal scattering laws (TSLs) evaluated at discrete temperatures T . Nuclear data evaluations are conventionally validated utilizing a combination of critical benchmarks and experimental cross section data. Existing public critical benchmarks may be inadequate for testing water TSLs over the full range of T of interest in reactor applications, and experimental thermal scattering cross section data for water is sparse at elevated T . In this work, MC21 is used to simulate the decay of the equilibrium thermal neutron flux in light-water spheres of several radii. The fundamental-mode time eigenvalue $\mathcal{a}$ is calculated at 22 °C and 227 °C (at saturation pressure) for each sphere using three different H-H 2 O TSLs. Fitting $\mathcal{a}$ to a polynomial function of geometric buckling allows calculation of the thermal neutron diffusion length L . Extrapolation lengths are treated as a function of the transport mean free path and geometry. Experimental L data from 25 publications at 49 temperatures (from 10 °C to 295 °C), computed by several different time-dependent and space-dependent decay methods, is used to develop an empirical fit of L vs. T . The MC21-calculated L for the TSLs tested are within ±1% of the predicted values at 22 °C and 227 °C. This validation approach, which may be repeated at arbitrary T , constitutes an integral benchmark specific to and characterizing the detailed physics of the thermal scattering kernel applied.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Primordial non-Gaussianity from the effects of the Standard Model Higgs during reheating after inflation

We propose a new way of studying the Higgs potential at extremely high energies. The Standard Model (SM) Higgs boson, as a light spectator field during inflation in the early Universe, can acquire large field values from its quantum fluctuations which vary among different causal (Hubble) patches. Such a space dependence of the Higgs after the end of inflation leads to space-dependent SM particle masses and hence variable efficiency of reheating, when the inflaton decays to Higgsed SM particles. Inhomogeneous reheating results in (observable) temperature anisotropies. Further, the resulting temperature anisotropy spectrum acquires a significant non-Gaussian component, which is constrained by Planck observations of the Cosmic Microwave Background (CMB) and potentially detectable in next-generation experiments. Constraints on this non-Gaussian signal largely exclude the possibility of the observed temperature anisotropies arising primarily from Higgs effects. Hence, in principle, observational searches for non-Gaussianity in the CMB can be used to constrain the dynamics of the Higgs boson at very high (inflationary) energies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Regional Characteristics of Observable Foreshocks

Abstract Measures of foreshock occurrence are systematically examined using earthquake catalogs for eight regions (Italy, southern California, northern California, Costa Rica, Onshore Japan, Alaska, Turkey, and Greece) after imposing a magnitude ≥3.0 completeness level. Foreshocks are identified using three approaches: a magnitude-dependent space + fixed-time windowing method, a nearest-neighbor clustering method, and a modified magnitude-dependent space + variable-time windowing method. The method with fixed-time windows systematically yields higher counts of foreshocks than the other two clustering methods. We find similar counts of foreshocks across the three methods when the magnitude aperture is equalized by including only earthquakes in the magnitude range M*−2≤ M< M*, in which M* is the mainshock magnitude. For most of the catalogs (excluding Italy and southern California), the measured b-values of the foreshocks of all region-specific mainshocks are lower by 0.1–0.2 than b-values of respective aftershocks. Allowing for variable-time windows results in relatively high probabilities of having at least one foreshock in Italy (∼43%–56%), compared to other regional catalogs. Foreshock probabilities decrease to 14%–41% for regions such as Turkey, Greece, and Costa Rica. Similar trends are found when requiring at least five foreshocks in a sequence to be considered. Estimates of foreshock probabilities for each mainshock are method dependent; however, consistent regional trends exist regardless of method, with regions such as Italy and southern California producing more observable foreshocks than Turkey and Greece. Some regions with relatively high background seismicity have comparatively low probabilities of detectable foreshock activity when using methods that account for variable background, possibly due to depletion of near-failure fault conditions by background activity.

Geochemistry & Geophysics↗
DOE OSTI2018

A coupled rate theory-Monte Carlo model of helium bubble evolution in plasma-facing micro-engineered tungsten

A multiscale model of helium bubble evolution in plasma-facing materials is developed. The model links different stages of helium bubble evolution: deposition, nucleation, growth, motion, and coalescence. Helium deposition is simulated with the SRIM Monte Carlo program to give spatial information on helium and displacement damage distributions near the surface. This deposition profile is then introduced into a space-dependent rate theory of bubble nucleation and growth to describe the early stages of the distribution and size of helium bubbles. The coarsening stage of bubble evolution as a result of whole bubble motion, interaction, and coalescence is modeled by a new Object Kinetic Monte Carlo (OKMC) model, for which initial conditions are taken from the mean-field rate theory calculations. The model is compared to experimental data on low-energy helium plasma interaction with micro-engineered tungsten (W), and on high-energy helium ion deposition in flat W samples. Novel features of the multiscale model include: (1) space-dependent rate theory; (2) OKMC model of bubble motion in stress and temperature fields; and (3) application of the model to micro-engineered materials, and comparison with experiments on the same time-scale. At low helium ion energy, it is found that the mechanism of trap mutation is essential in achieving good agreement with experimental measurements. On the other hand, good agreement with experiments at high incident ion energy and temperature showed the importance of bubble coalescence and coarsening as main mechanisms. The results of the model are compared with experiments on flat W surfaces irradiated at high ion energy (30 keV), and with micro-engineered W, where the surface is coated with high-density micro-pillars at low ion energy (around 100 eV). The predicted average bubble radius and density are in qualitative agreement with experimental results.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Bayesian reduced-order deep learning surrogate model for dynamic systems described by partial differential equations

We propose a reduced-order deep-learning surrogate model for dynamic systems described by time-dependent partial differential equations. This method employs space–time Karhunen–Loève expansions (KLEs) of the state variables and space-dependent KLEs of space-varying parameters to identify the reduced (latent) dimensions. Subsequently, a deep neural network (DNN) is used to map the parameter latent space to the state variable latent space. An approximate Bayesian method is developed for uncertainty quantification (UQ) in the proposed KL-DNN surrogate model. The KL-DNN method is tested for the linear advection–diffusion and nonlinear diffusion equations, and the Bayesian approach for UQ is compared with the deep ensembling (DE) approach, commonly used for quantifying uncertainty in DNN models. It was found that the approximate Bayesian method provides a more informative distribution of the PDE solutions in terms of the coverage of the reference PDE solutions (the percentage of nodes where the reference solution is within the confidence interval predicted by the UQ methods) and log predictive probability. The DE method is found to underestimate uncertainty and introduce bias. For the nonlinear diffusion equation, we compare the KL-DNN method with the Fourier Neural Operator (FNO) method and find that KL-DNN is 10% more accurate and needs less training time than the FNO method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Quantum computing for fusion energy science applications

This is a review of recent research exploring and extending present-day quantum computing capabilities for fusion energy science applications. We begin with a brief tutorial on both ideal and open quantum dynamics, universal quantum computation, and quantum algorithms. Then, we explore the topic of using quantum computers to simulate both linear and nonlinear dynamics in greater detail. Because quantum computers can only efficiently perform linear operations on the quantum state, it is challenging to perform nonlinear operations that are generically required to describe the nonlinear differential equations of interest. In this work, we extend previous results on embedding nonlinear systems within linear systems by explicitly deriving the connection between the Koopman evolution operator, the Perron–Frobenius evolution operator, and the Koopman–von Neumann evolution (KvN) operator. We also explicitly derive the connection between the Koopman and Carleman approaches to embedding. Extension of the KvN framework to the complex-analytic setting relevant to Carleman embedding, and the proof that different choices of complex analytic reproducing kernel Hilbert spaces depend on the choice of Hilbert space metric are covered in the appendixes. Finally, we conclude with a review of recent quantum hardware implementations of algorithms on present-day quantum hardware platforms that may one day be accelerated through Hamiltonian simulation. We discuss the simulation of toy models of wave–particle interactions through the simulation of quantum maps and of wave–wave interactions important in nonlinear plasma dynamics.

Joseph, I. (ORCID:0000000255400840)↗
DOE OSTI2025

On nonlocal problems with Neumann boundary conditions: scaling and convergence for nonlocal operators and solutions

Formulations of Neumann-type boundary conditions for boundary value problems in the nonlocal framework are beset with difficulties, some related to the choice of a proper scaling. Here we identify a space-dependent scaling for a nonlocal Neumann operator, for which we prove linear in δ (δ being the radius for the support for the kernel) convergence of the Neumann operator and $\mathcal{O}$(δ 2 ) convergence of solutions to their classical counterparts. The pointwise-like convergence of the nonlocal normal operator is cast as a new type of two-scale operator-point convergence, which we call condensated convergence . The results hold for general integrable kernels, a setting which is favored in numerical simulations. We support this analysis with numerical convergence studies using a piecewise linear discontinuous Galerkin discretization and show an $\mathcal{O}$(δ 2 ) rate of convergence of solutions, also exhibiting an $\mathcal{O}$(h 2 ) convergence, where h is the mesh size.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Approximate Bayesian Model Inversion for PDEs with Heterogeneous and State-Dependent Coefficients

We present two approximate Bayesian inference methods for parameter estimation in partial differential equation (PDE) models with space-dependent and state-dependent parameters. We demonstrate that these methods provide accurate and cost-effective alternatives to Markov Chain Monte Carlo simulation. We assume a parameterized Gaussian prior on the unknown functions, and approximate the posterior density by a parameterized multivariate Gaussian density. The parameters of the prior and posterior are estimated from sparse observations of the PDE model's states and the unknown functions themselves by maximizing the evidence lower bound (ELBO), a lower bound on the log marginal likelihood of the observations. The first method, Laplace-EM, employs the expectation maximization algorithm to maximize the ELBO, with a Laplace approximation of the posterior on the E-step, and minimization of a Kullback-Leibler divergence on the M-step. The second method, DSVI-EB, employs the doubly stochastic variational inference (DSVI) algorithm, in which the ELBO is maximized via gradient-based stochastic optimization, with nosiy gradients computed via simple Monte Carlo sampling and Gaussian backpropagation. We apply these methods to identifying diffusion coefficients in linear and nonlinear diffusion equations, and we find that both methods provide accurate estimates of posterior densities and the hyperparameters of Gaussian priors. While the Laplace-EM method is more accurate, it requires computing Hessians of the physics model. The DSVI-EB method is found to be less accurate but only requires gradients of the physics model.

approximate Bayesian inference, model inversion, v↗
DOE OSTI2020

ABINIT: Overview and focus on selected capabilities

ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe–Salpeter equation), and more specific or advanced formalisms, such as dynamical mean-field theory (DMFT) and the “temperature-dependent effective potential” approach for anharmonic effects. Relying on planewaves for the representation of wavefunctions, density, and other space-dependent quantities, with pseudopotentials or projector-augmented waves (PAWs), it is well suited for the study of periodic materials, although nanostructures and molecules can be treated with the supercell technique. The present article starts with a brief description of the project, a summary of the theories upon which ABINIT relies, and a list of the associated capabilities. It then focuses on selected capabilities that might not be present in the majority of electronic structure packages either among planewave codes or, in general, treatment of strongly correlated materials using DMFT; materials under finite electric fields; properties at nuclei (electric field gradient, Mössbauer shifts, and orbital magnetization); positron annihilation; Raman intensities and electro-optic effect; and DFPT calculations of response to strain perturbation (elastic constants and piezoelectricity), spatial dispersion (flexoelectricity), electronic mobility, temperature dependence of the gap, and spin-magnetic-field perturbation. The ABINIT DFPT implementation is very general, including systems with van der Waals interaction or with noncollinear magnetism. Community projects are also described: generation of pseudopotential and PAW datasets, high-throughput calculations (databases of phonon band structure, second-harmonic generation, and GW computations of bandgaps), and the library libpaw. ABINIT has strong links with many other software projects that are briefly mentioned.

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

Geometric Structure and Transversal Logic of Quantum Reed–Muller Codes

Designing efficient and noise-tolerant quantum computation protocols generally begins with an understanding of quantum error-correcting codes and their native logical operations. The simplest class of native operations are transversal gates, which are naturally fault-tolerant. Here, in this paper, we aim to characterize the transversal gates of quantum Reed–Muller (RM) codes by exploiting the well-studied properties of their classical counterparts. We start our work by establishing a new geometric characterization of quantum RM codes via the Boolean hypercube and its associated subcube complex. More specifically, a set of stabilizer generators for a quantum RM code can be described via transversal X and Z operators acting on subcubes of particular dimensions. This characterization leads us to define subcube operators composed of single-qubit π/2 k Z -rotations that act on subcubes of given dimensions. We first characterize the action of subcube operators on the code space: depending on the dimension of the subcube, these operators either (1) act as a logical identity on the code space, (2) implement non-trivial logic, or (3) rotate a state away from the code space. Second, and more remarkably, we uncover that the logic implemented by these operators corresponds to circuits of multi-controlled-Z gates that have an explicit and simple combinatorial description. Overall, this suite of results yields a comprehensive understanding of a class of natural transversal operators for quantum RM codes.

Reed–Muller (RM) codes↗