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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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Empirical Study of the Effect of Thermal Loading on the Heating Efficiency of Variable-Speed Air Source Heat Pumps

Heating buildings with air source heat pumps (ASHPs) has the potential to save energy compared to utilizing conventional heat sources. Accurate understanding of the efficiency of ASHPs is important to maximize the energy savings. While it is well understood that, in general, ASHP efficiency decreases with decreasing outdoor temperature, it is not well understood how the ASHP efficiency changes with different levels of thermal loading, even though it is an important consideration for sizing and controlling ASHPs. The goal of this study was to create an empirical model of the ASHP efficiency as a function of two independent variables–outside temperature and level of thermal loading. Four ductless mini-split ASHPs were evaluated in a cold chamber where the temperature (representing the outdoor temperature) was varied over a wide range. For each temperature, the ASHP performance data were collected at several levels of thermal loading. The data for all four ASHPs were combined and approximated with an analytical function that can be used as a general model for the ASHP steady-state efficiency as a function of the outside temperature and level of thermal loading. To the knowledge of the authors, no such empirical model that is solely based on third-party test data has been published before. While limitations exist, the model can be used to help guide future selection and operation of ASHPs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Numerically exact generalized Green's function cluster expansions for electron-phonon problems

We generalize the family of approximate momentum average methods to formulate a numerically exact, convergent hierarchy of equations whose solution provides an efficient algorithm to compute the Green's function of a particle dressed by bosons suitable in the entire parameter regime. We use this approach to extract ground-state properties and spectral functions. Our approximation-free framework, dubbed the generalized Green's function cluster expansion (GGCE), allows access to exact numerical results in the extreme adiabatic limit, where many standard methods struggle or completely fail. We showcase the performance of the method, specializing three important models of charge-boson coupling in solids and molecular complexes: the molecular Holstein model, which describes coupling between charge density and local distortions, the Peierls model, which describes modulation of charge hopping due to intersite distortions, and a more complex Holstein + Peierls system with couplings to two different phonon modes, paradigmatic of charge-lattice interactions in organic crystals. Furthermore, the GGCE serves as an efficient approach that can be systematically extended to different physical scenarios, thus providing a tool to model the frequency dependence of dressed particles in realistic settings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Charge density at the Al{sub 2}O{sub 3}/Si interface in Metal–lnsulator–Semiconductor devices: Semiclassical and quantum mechanical descriptions

In this paper, a quantum correction computation of the inversion layer of charge density was investigated. This study is carried out for a one-dimensional Metal–lnsulator–Semiconductor (MIS) structure with (100) oriented P-type silicon as substrate. The purpose of this paper is to point out the differences between the semiclassical and quantum-mechanical charge description at the interface Al{sub 2}O{sub 3}/Si, and to identify some electronic properties of our MIS device using different thickness of the high-k oxide and diverse temperature with different carrier statitics (Fermi–Dirak statitics and Boltzmann statitics). In particular, the calculations of capacitance voltage (C–V), sheet electron density, a relative position of subband energies and their wave functions are performed to examine qualitatively and quantitatively the electron states and charging mechanisms in our device.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Existence of La-site antisite defects in LaMO 3 (M = Mn, Fe, and Co) predicted with many-body diffusion quantum Monte Carlo

The properties of LaMO 3 (M: 3d transition metal) perovskite crystals are significantly dependent on point defects, whether introduced accidentally or intentionally. The most studied defects in La-based perovskites are the oxygen vacancies and doping impurities on the La and M sites. Here, we identify that intrinsic antisite defects, the replacement of La by the transition metal, M, can be formed under M-rich and O-poor growth conditions, based on results of an accurate many-body ab initio approach. Our fixed-node diffusion Monte Carlo (FNDMC) calculations of LaMO 3 (M = Mn, Fe, and Co) find that such antisite defects can have low formation energies and are magnetized. Complementary density functional theory (DFT)-based calculations show that Mn antisite defects in LaMnO 3 may cause the p-type electronic conductivity. These features could affect spintronics, redox catalysis, and other broad applications. Our bulk validation studies establish that FNDMC reproduces the antiferromagnetic state of LaMnO 3 , whereas DFT with PBE (Perdew–Burke–Ernzerhof), SCAN (strongly constrained and appropriately normed), and the LDA+U (local density approximation with Coulomb U) functionals all favor ferromagnetic states, at variance with experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Weak Form Scientific Machine Learning: Test Function Construction for System Identification

Weak form Scientific Machine Learning (WSciML) is a recently developed framework for data-driven modeling and scientific discovery. It leverages the weak form of equation error residuals to provide enhanced noise robustness in system identification via convolving model equations with test functions, reformulating the problem to avoid direct differentiation of data. The performance, however, relies on wisely choosing a set of compactly supported test functions. In this work, we mathematically motivate a novel data-driven method for constructing Single-scale-Local reference functions for creating the set of test functions. Our approach numerically approximates the integration error introduced by the quadrature and identifies the support size for which the error is minimal, without requiring access to the model parameter values. Through numerical experiments across various models, noise levels, and temporal resolutions, we demonstrate that the selected supports consistently align with regions of minimal parameter estimation error. We also compare the proposed method against the strategy for constructing Multi-scale-Global (and orthogonal) test functions introduced in our prior work, demonstrating the improved computational efficiency.

FOS: Computer and information sciences↗
NASA NTRS2004

EHW Approach to Temperature Compensation of Electronics

Efforts are under way to apply the concept of evolvable hardware (EHW) to compensate for variations, with temperature, in the operational characteristics of electronic circuits. To maintain the required functionality of a given circuit at a temperature above or below the nominal operating temperature for which the circuit was originally designed, a new circuit would be evolved; moreover, to obtain the required functionality over a very wide temperature range, there would be evolved a number of circuits, each of which would satisfy the performance requirements over a small part of the total temperature range. The basic concepts and some specific implementations of EHW were described in a number of previous NASA Tech Briefs articles, namely, "Reconfigurable Arrays of Transistors for Evolvable Hardware" (NPO-20078), Vol. 25, No. 2 (February 2001), page 36; Evolutionary Automated Synthesis of Electronic Circuits (NPO- 20535), Vol. 26, No. 7 (July 2002), page 37; "Designing Reconfigurable Antennas Through Hardware Evolution" (NPO-20666), Vol. 26, No. 7 (July 2002), page 38; "Morphing in Evolutionary Synthesis of Electronic Circuits" (NPO-20837), Vol. 26, No. 8 (August 2002), page 31; "Mixtrinsic Evolutionary Synthesis of Electronic Circuits" (NPO-20773) Vol. 26, No. 8 (August 2002), page 32; and "Synthesis of Fuzzy-Logic Circuits in Evolvable Hardware" (NPO-21095) Vol. 26, No. 11 (November 2002), page 38. To recapitulate from the cited prior articles: EHW is characterized as evolutionary in a quasi-genetic sense. The essence of EHW is to construct and test a sequence of populations of circuits that function as incrementally better solutions of a given design problem through the selective, repetitive connection and/or disconnection of capacitors, transistors, amplifiers, inverters, and/or other circuit building blocks. The connection and disconnection can be effected by use of field-programmable transistor arrays (FPTAs). The evolution is guided by a search-andoptimization algorithm (in particular, a genetic algorithm) that operates in the space of possible circuits to find a circuit that exhibits an acceptably close approximation of the desired functionality. The evolved circuits can be tested by mathematical modeling (that is, computational simulation) only, tested in real hardware, or tested in combinations of computational simulation and real hardware.

Stoica, Adrian↗
DOE OSTI2015

Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg{sub 2}SiO{sub 4} forsterite

We report accurate ab initio theoretical predictions of the elastic, seismic, and structural anisotropy of the orthorhombic Mg{sub 2}SiO{sub 4} forsterite crystal at high pressures (up to 20 GPa) and temperatures (up to its melting point, 2163 K), which constitute earth’s upper mantle conditions. Single-crystal elastic stiffness constants are evaluated up to 20 GPa and their first- and second-order pressure derivatives reported. Christoffel’s equation is solved at several pressures: directional seismic wave velocities and related properties (azimuthal and polarization seismic anisotropies) discussed. Thermal structural and average elastic properties, as computed within the quasi-harmonic approximation of the lattice potential, are predicted at high pressures and temperatures: directional thermal expansion coefficients, first- and second-order pressure derivatives of the isothermal bulk modulus, and P-V-T equation-of-state. The effect on computed properties of five different functionals, belonging to three different classes of approximations, of the density functional theory is explicitly investigated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Analysis of the Spectral Stability of the Generalized Runge–Kutta Methods Applied to Initial-Boundary-Value Problems for Equations of the Parabolic Type. I. Explicit Methods

We develop a general algorithm for the analysis the spectral stability of generalized multistage Runge–Kutta methods of various orders of accuracy as applied to the numerical integration with respect to time of an initial-boundary-value problem for the second-order parabolic equation. The expression for the function of spectral stability is obtained in two alternative forms: on the basis of matrix relations and in the determinant form. We study specific realizations of various generalized explicit Runge–Kutta methods and their spectral stability. It is shown that all explicit generalized Runge–Kutta methods possess the property of conditional spectral stability and the property of conditional monotonicity of the numerical solution in time whose violation leads to the appearance of false oscillations of the approximate solution. The stability function for these methods is polynomial. It is shown that the application of two-stage generalized explicit Runge–Kutta methods leads to the appearance of predictor-corrector-type schemes. In the case of nonstationary one-dimensional heat-conduction problem, on the basis of a one-stage generalized Runge–Kutta method, we obtain the classical two-layer conditionally stable explicit finite-difference scheme on a four-point template. It is demonstrated that the five-stage generalized Runge–Kutta–Merson method is characterized by the weakest condition of spectral stability as compared with all investigated explicit generalized Runge–Kutta methods.

42 ENGINEERING↗
DOE OSTI2016

Self-interaction corrections applied to Mg-porphyrin, C{sub 60}, and pentacene molecules

We have applied a recently developed method to incorporate the self-interaction correction through Fermi orbitals to Mg-porphyrin, C{sub 60}, and pentacene molecules. The Fermi-Löwdin orbitals are localized and unitarily invariant to the Kohn-Sham orbitals from which they are constructed. The self-interaction-corrected energy is obtained variationally leading to an optimum set of Fermi-Löwdin orbitals (orthonormalized Fermi orbitals) that gives the minimum energy. A Fermi orbital, by definition, is dependent on a certain point which is referred to as the descriptor position. The degree to which the initial choice of descriptor positions influences the variational approach to the minimum and the complexity of the energy landscape as a function of Fermi-orbital descriptors is examined in detail for Mg-porphyrin. The applications presented here also demonstrate that the method can be applied to larger molecular systems containing a few hundred electrons. The atomization energy of the C{sub 60} molecule within the Fermi-Löwdin-orbital self-interaction-correction approach is significantly improved compared to local density approximation in the Perdew-Wang 92 functional and generalized gradient approximation of Perdew-Burke-Ernzerhof functionals. The eigenvalues of the highest occupied molecular orbitals show qualitative improvement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Collision strengths for the intercombination lines of S III

The collision strengths of intercombination lines of S III ions observed in the Io torus are calculated on the basis of data gathered by Voyager instruments, the IUE and the Faint Object Telescope. The doubly ionized ions are excited by electron impacts and move from the 3P2P(3) ground state to excited 3s3P3(1)PO, (1)DO, 3p3d(1)PO, and 3p4s(1)PO states. Excitational cross sections are calculated with a two-state close-coupling approximation for the energy range up to 1,000,000 K, with target states being represented by multiconfiguration interaction wave functions. The close-coupling approximation regarded as an accurate technique because of the dominance of the Coulomb factor in the ionized state. The wave function calculations are estimated to yield values accurate to within 30 percent. Further work is need to quantify the magnitude of error introduced by resonance contributions to the collision strengths.

Ho, Y. K.↗
NASA NTRS1991

Polynomial Transformations For Discrete-Time Linear Systems

Transformations based on polynomial matrices of finite degree developed for use in computing functions for compensation, inversion, and approximation of discrete-time, multivariable, linear systems. Method derived from z-transform transfer-function form of matrices. Applicable to cascade-compensation problems in design of control systems.

Baram, Yoram↗
DOE OSTI2015

On the perpendicular propagating modes in the ultra-relativistic weakly magnetized plasma

The dispersion relations for the weakly magnetized perpendicular propagating modes (O-mode, X-mode, and upper hybrid mode) based on the ultra-relativistic Fermi-Dirac distribution function with chemical potential are derived using the Vlasov–Maxwell model. The results are presented in terms of Polylog functions without making any approximation. It is found that as the ratio μ/T is increased, the cutoff points shift downward. A comparison is also performed with the previously derived results for ultra-relativistic Maxwellian distribution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Augmenting subspace optimization methods with linear bandits

In this work, we consider the framework of methods for unconstrained minimization that are, in each iteration, restricted to a model that is only a valid approximation to the objective function on some affine subspace containing an incumbent point. These methods are of practical interest in computational settings where derivative information is either expensive or impossible to obtain. Recent attention has been paid in the literature to employing randomized matrix sketching for generating the affine subspaces within this framework. We consider a relatively straightforward, deterministic augmentation of such a generic subspace optimization method. In particular, we consider a sequential optimization framework where actions consist of one-dimensional linear subspaces and rewards consist of (approximations to) the magnitudes of directional derivatives computed in the direction of the action subspace. Reward maximization in this context is consistent with maximizing lower bounds on descent guaranteed by first-order Taylor models. This sequential optimization problem can be analysed through the lens of dynamic regret. We modify an existing linear upper confidence bound (UCB) bandit method and prove sublinear dynamic regret in the subspace optimization setting. We demonstrate the efficacy of employing this linear UCB method in a setting where forward-mode algorithmic differentiation can provide directional derivatives in arbitrary directions and in a derivative-free setting. For the derivative-free setting, we propose SS-POUNDers, an extension of the derivative-free optimization method POUNDers that employs the linear UCB mechanism to identify promising subspaces. Our numerical experiments suggest a preference, in either computational setting, for employing a linear UCB mechanism within a subspace optimization method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Hierarchical off-diagonal low-rank approximation of Hessians in inverse problems, with application to ice sheet model initialization

Obtaining lightweight and accurate approximations of discretized objective functional Hessians in inverse problems governed by partial differential equations (PDEs) is essential to make both deterministic and Bayesian statistical large-scale inverse problems computationally tractable. The cubic computational complexity of dense linear algebraic tasks, such as Cholesky factorization, that provide a means to sample Gaussian distributions and determine solutions of Newton linear systems is a computational bottleneck at large-scale. These tasks can be reduced to log-linear complexity by utilizing hierarchical off-diagonal low-rank (HODLR) matrix approximations. In this work, we show that a class of Hessians that arise from inverse problems governed by PDEs are well approximated by the HODLR matrix format. In particular, we study inverse problems governed by PDEs that model the instantaneous viscous flow of ice sheets. In these problems, we seek a spatially distributed basal sliding parameter field such that the flow predicted by the ice sheet model is consistent with ice sheet surface velocity observations. Here, we demonstrate the use of HODLR Hessian approximation to efficiently sample the Laplace approximation of the posterior distribution with covariance further approximated by HODLR matrix compression. Computational studies are performed which illustrate ice sheet problem regimes for which the Gauss–Newton data-misfit Hessian is more efficiently approximated by the HODLR matrix format than the low-rank (LR) format. We then demonstrate that HODLR approximations can be favorable, when compared to global LR approximations, for large-scale problems by studying the data-misfit Hessian associated with inverse problems governed by the first-order Stokes flow model on the Humboldt glacier and Greenland ice sheet.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

The transition to the metallic state in low density hydrogen

Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work, we use diffusion quantum Monte Carlo to benchmark the transition between paramagnetic and anti-ferromagnetic body centered cubic atomic hydrogen in its ground state. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transition order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of r{sub s} = 2.27(3) a{sub 0}. We compare our results to previously reported density functional theory, Hedin’s GW approximation, and dynamical mean field theory results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

Determination of Particle Sources for a Geotail Distribution Function Observed on May 23, 1995

On May 23, 1995, the Comprehensive Plasma Instrumentation (CPI) onboard the Geotail spacecraft observed a complex and structured ion distribution function near the magnetotail midplane at x approximately -10 R(sub E). On the same day, the Wind spacecraft observed a very high density (approximately 40/cubic cm) solar wind and an interplanetary magnetic field (IMF) that was predominantly northward but had several southward turnings. We have inferred the sources of the ions in this distribution function by following approximately 90,000 ion trajectories backward in time using time-dependent electric and magnetic fields obtained from a global MHD (magnetohydrodynamic) simulation. Wind data were used as input for the MHD model. We found that three sources contributed to this distribution: the ionosphere, the plasma mantle which had near-Earth and distant tail components, and the low latitude boundary layer (LLBL). Moreover, distinct structures in the low energy part of the distribution function were found to be associated with individual sources. Structures near 0 deg pitch angle were made up of either ionospheric or plasma mantle ions, while structures near 90 deg pitch angle were dominated by ions from the LLBL source. Particles that underwent nonadiabatic acceleration were numerous in the higher energy part of the ion distribution function, whereas ionospheric and LLBL ions were mostly adiabatic. A large proportion of the near-Earth mantle ions underwent adiabatic acceleration, while most of the distant mantle ions experienced nonadiabatic acceleration.

Ashour-Abdalla, M.↗
NASA NTRS1982

Solution to the backward-Kolmogorov equation for a nonstationary oscillation problem

The transition probability density function of a Markovian approximation of the response amplitude of an oscillator under nonstationary excitation is determined in an analytical form. A solution is presented for the associated backward-Kolmogorov equation by transforming the equation into a form amenable to solution by the method of the separation of variables. This procedure results in a boundary value problem which is then solved by using an infinite series of Laguerre polynomials. It is found that the infinite series solution is equivalent to a closed-form solution involving a Bessel function.

Solomos, G. P.↗
NASA NTRS2008

Communication Limits Due to Photon-Detector Jitter

A theoretical and experimental study was conducted of the limit imposed by photon-detector jitter on the capacity of a pulse-position-modulated optical communication system in which the receiver operates in a photon-counting (weak-signal) regime. Photon-detector jitter is a random delay between impingement of a photon and generation of an electrical pulse by the detector. In the study, jitter statistics were computed from jitter measurements made on several photon detectors. The probability density of jitter was mathematically modeled by use of a weighted sum of Gaussian functions. Parameters of the model were adjusted to fit histograms representing the measured-jitter statistics. Likelihoods of assigning detector-output pulses to correct pulse time slots in the presence of jitter were derived and used to compute channel capacities and corresponding losses due to jitter. It was found that the loss, expressed as the ratio between the signal power needed to achieve a specified capacity in the presence of jitter and that needed to obtain the same capacity in the absence of jitter, is well approximated as a quadratic function of the standard deviation of the jitter in units of pulse-time-slot duration.

Moision, Bruce E.↗