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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 37 records · Page 2

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↗

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↗

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↗

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↗

A new adaptive classifier using iterative filtering

To cope with signature variability, an algorithm has been defined which will adaptively classify remotely sensed data in the visible and near infrared band. The signal is divided into a space-dependent component and a target-dependent component. The target-dependent component is assumed fixed across the image for each target type. The space-dependent component is estimated iteratively by a weighted, least-squares algorithm. Included are the derivations of the sensor model and the two-dimensional, estimation algorithm.

Actkinson, A. L.↗

A new test statistic for climate models that includes field and spatial dependencies using Gaussian Markov random fields

Abstract. A new test statistic for climate model evaluation has been developed that potentially mitigates some of the limitations that exist for observing and representing field and space dependencies of climate phenomena. Traditionally such dependencies have been ignored when climate models have been evaluated against observational data, which makes it difficult to assess whether any given model is simulating observed climate for the right reasons. The new statistic uses Gaussian Markov random fields for estimating field and space dependencies within a first-order grid point neighborhood structure. We illustrate the ability of Gaussian Markov random fields to represent empirical estimates of field and space covariances using "witch hat" graphs. We further use the new statistic to evaluate the tropical response of a climate model (CAM3.1) to changes in two parameters important to its representation of cloud and precipitation physics. Overall, the inclusion of dependency information did not alter significantly the recognition of those regions of parameter space that best approximated observations. However, there were some qualitative differences in the shape of the response surface that suggest how such a measure could affect estimates of model uncertainty.

54 ENVIRONMENTAL SCIENCES↗

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↗

Thermoelastic flutter models for elements of flexible satellites

Models of thermally induced flutter of the flexible elements of a satellite, such as beams, circular plates, and cylindrical shells have been obtained. These models form the necessary blocks for analyzing the motion of satellites. The heat input is considered to be caused by solar radiations. The partial differential equations for all the elements of the satellite are linear in the space dependent variables and nonlinear in the time-dependent variables. These equations are coupled through the motion of the center of mass of the satellite. Galerkin's method has been used to remove the space-dependence of these equations. In the succeeding paper, a further reduction of these equations is made into singular perturbation equations, which are amenable to solution for complex problems of extremely large number of degrees of freedom.

Huang, T. C.↗

Thermoelastic flutter models for elements of flexible satellites

Models of thermally induced flutter of the flexible elements of a satellite, such as beams, circular plates, and cylindrical shells, have been obtained. These models form the necessary blocks for analyzing the motion of satellites. The heat input is considered to be caused by solar radiation. The partial differential equations for all the elements of the satellite are linear in the space-dependent variables and nonlinear in the time-dependent variables. These equations are coupled through the motion of the center of mass of the satellite. Galerkin's method has been used to remove the space-dependence of these equations.

Huang, T. C.↗

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↗

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↗

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)↗

Heterogeneous Neutron Leakage Model for PWR Pin-by-pin Calculation

In the last few decades, the nodal diffusion calculation accompanied with the assembly homogenization has been widely employed. The single assembly calculation with the reflective boundary condition (BC) would be carried out to determine the assembly-homogenized parameters. Because of the reflective BC, no axial and/or radial leakage rates have been taken into accounted for the lattice calculation. To represent the global influence of the reactor core on an assembly calculation, one mostly frequently uses a procedure called leakage model to approximately take into account the absorption due to the macroscopic structure of the physical flux in a heterogeneous situation. For the assembly homogenization, this absorption is introduced as the product of the leakage coefficient and the buckling obtained for an equivalent homogeneous medium using the well-known homogeneous B1 theory. Clearly, this is an imperfect representation of leakages in a heterogeneous medium. However, the errors introduced by the foregoing procedure are small for the whole? -assembly homogenization in a PWR. When it comes to the pin-by-pin calculation, it is not the case. The leakage rate? will be affected by the neutron streaming effect caused by the heterogeneity of the assembly. Especially when poison pins or empty channels are present, the streaming effect becomes important. The errors introduced appear particularly visible. The heterogeneous leakage model? which assumes that the neutron flux is variational and the leakage rate is not uniform over the lattice pitch is a more appropriate choice. When the heterogeneous leakage model is applied in the lattice calculation for the pin-cell homogenization, the pin-homogenized problem would be changed compared with the original assembly problem without any homogenization technique. So, the Cooperation of the heterogeneous leakage model with the pin-cell homogenization theory is unsettled. In this paper, both homogenous and heterogeneous leakage models are evaluated in pin-by-pin calculation. Their implements used in pin-cell homogenization of the lattice calculation are studied. The diffusion coefficient obtained from transport cross-section and the space-dependent leakage coefficient together with the two leakage models are analyzed for the practical reactor-core applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

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↗

Space Environmental Effects on Materials and Processes

The Materials and Processes (M&P) Branch of the Structural Engineering Division at Johnson Space Center (JSC) seeks to uphold the production of dependable space hardware through materials research, which fits into NASA's purpose of advancing human exploration, use, and development of space. The Space Environmental Effects projects fully support these Agency goals. Two tasks were assigned to support M&P. Both assignments were to further the research of material behavior outside of Earth's atmosphere in order to determine which materials are most durable and safe to use in space for mitigating risks. One project, the Materials on International Space Station Experiments (MISSE) task, was to compile data from International Space Station (ISS) experiments to pinpoint beneficial space hardware. The other project was researching the effects on composite materials of exposure to high doses of radiation for a Lunar habitat project.

Sabbann, Leslie M.↗

Evolutionary period changes in the rapidly oscillating Ap stars

Preliminary computations of the asymptotic p-mode frequency spacings, and their time derivatives, are presented for a grid of evolutionary models of the rapidly oscillating Ap ('roAp') stars. It is shown how the frequency spacings depend on stellar mass, metallicity, and evolutionary stage. The frequency spacings observed in two of the roAp stars indicate that they either are main-sequence objects or have evolved off of the main sequence, depending on how the pulsation spectrum is interpreted. A way to remove this ambiguity is suggested: secular evolutionary changes in the pulsation frequencies may be measurable if the roAp stars have evolved off of the main sequence. In principle, this determination may be made for the roAp star HR 1217 with existing data.

Heller, Clayton H.↗

Method Improvements in Thermal Analysis of Mach 10 Leading Edges

Several improvements have recently been made in the thermal analysis methods for leading edges of a hypersonic vehicle. The leading edges of this vehicle undergo exceptionally high heat loads that incorporate extreme spatial gradients as well as severe transients. Due to the varying flight conditions, complex geometry, and need for thermal loads at many points along the trajectory, full computational fluid dynamics (CFD) analysis of the aeroheating; loads is not feasible. Thus, engineering methods must be used to determine the aeroheating on the vehicle surfaces, and that must be utilized in the thermal analysis. Over the last year, the thermal analysis of a hypersonic vehicle has been enhanced in several ways. Two different engineering codes are used to predict aeroheating loads: one over the curve near the stagnation point, and the other on flat surfaces downstream of the leading edge. These two are matched together at the intersection point using a method that allows closer approximation of CFD results. User-developed FORTRAN, which is part of the thermal solver PATRAN Thermal, is used to accomplish this. The customizable FORTRAN code also allows use of many different time- and space-dependent factors, interpolation of the heat load in time and space, and inclusion of both highly swept and unswept grid structures. This FORTRAN is available to other PATRAN users who may want to accomplish a similar objective in analysis. Flux, rather than convective coefficient, is used to define heat loads, which allows more accurate analysis as well as better application of margins. Improvements have also been made in more efficient utilization of imported CAD geometry, by creating faces on solids to facilitate load application.

Amundsen, Ruth M.↗