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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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Fast increased fidelity samplers for approximate Bayesian Gaussian process regression

Gaussian processes (GPs) are common components in Bayesian non-parametric models having a rich methodological literature and strong theoretical grounding. The use of exact GPs in Bayesian models is limited to problems containing several thousand observations due to their prohibitive computational demands. We develop a posterior sampling algorithm using H-matrix approximations that scales at O(n log 2 n). We show that this approximation’s Kullback-Leibler divergence to the true posterior can be made arbitrarily small. Though multidimensional GPs could be used with our algorithm, d-dimensional surfaces are modeled as tensor products of univariate GPs to minimize the cost of matrix construction and maximize computational efficiency. We illustrate the performance of this fast increased fidelity approximate GP, FIFA-GP, using both simulated and non-synthetic data sets

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1994

Mass and radius of cosmic balloons

Cosmic balloons are spherical domain walls with relativistic particles trapped inside. We derive the exact mass and radius relations for a static cosmic balloon using Gauss-Codazzi equations. The cosmic balloon mass as a function of its radius, M(R), is found to have a functional form similar to that of fermion soliton stars, with a fixed point at 2GM(R)/R approximately or equal to 0.486 which corresponds to the limit of infinite central density. We derive a simple analytical approximation for the mass density of a spherically symmetric relativistic gas star. When applied to the computation of the mass and radius of a cosmic balloon, the analytical approximation yields fairly good agreement with the exact numerical solutions.

Wang, Yun↗
DOE OSTI2022

Simulating a pulsed-power-driven plasma with ideal MHD

We describe a simple practical numerical method for simulating plasma driven within a vacuum chamber by a pulsed power generator. Typically, in this type of simulation, the vacuum region adjacent to the plasma is approximated as a highly resistive, light fluid; this involves computationally expensive solvers describing the diffusion of the magnetic field through this fluid. Instead, we provide a recipe for coupling pulsed power generators to the magnetohydrodynamics (MHD) domain by approximating the perfectly insulating vacuum as a light, perfectly conducting, inviscid MHD fluid and discuss the applicability of this counter-intuitive technique. This much more affordable ideal MHD representation is particularly useful in situations where a plasma exhibits interesting three-dimensional phenomena, either due to the design of the experiment or due to developing instabilities. We verified that this coupling recipe works by modeling an exactly solvable flux compression generator as well as a self-similar Noh-like solution and demonstrated convergence to the theoretical solution. We also showed examples of simulating complex three-dimensional pulsed power devices with this technique. We release our code implementation to the public.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1974

Multiple zeros of polynomials

For polynomials of higher degree, iterative numerical methods must be used. Four iterative methods are presented for approximating the zeros of a polynomial using a digital computer. Newton's method and Muller's method are two well known iterative methods which are presented. They extract the zeros of a polynomial by generating a sequence of approximations converging to each zero. However, both of these methods are very unstable when used on a polynomial which has multiple zeros. That is, either they fail to converge to some or all of the zeros, or they converge to very bad approximations of the polynomial's zeros. This material introduces two new methods, the greatest common divisor (G.C.D.) method and the repeated greatest common divisor (repeated G.C.D.) method, which are superior methods for numerically approximating the zeros of a polynomial having multiple zeros. These methods were programmed in FORTRAN 4 and comparisons in time and accuracy are given.

Wood, C. A.↗
NASA NTRS1989

Euler/Navier-Stokes calculations of transonic flow past fixed- and rotary-wing aircraft configurations

Computational fluid dynamics has an increasingly important role in the design and analysis of aircraft as computer hardware becomes faster and algorithms become more efficient. Progress is being made in two directions: more complex and realistic configurations are being treated and algorithms based on higher approximations to the complete Navier-Stokes equations are being developed. The literature indicates that linear panel methods can model detailed, realistic aircraft geometries in flow regimes where this approximation is valid. As algorithms including higher approximations to the Navier-Stokes equations are developed, computer resource requirements increase rapidly. Generation of suitable grids become more difficult and the number of grid points required to resolve flow features of interest increases. Recently, the development of large vector computers has enabled researchers to attempt more complex geometries with Euler and Navier-Stokes algorithms. The results of calculations for transonic flow about a typical transport and fighter wing-body configuration using thin layer Navier-Stokes equations are described along with flow about helicopter rotor blades using both Euler/Navier-Stokes equations.

Deese, J. E.↗
DOE OSTI2025

HFBTHO-AD: Differentiation of a nuclear energy density functional code

The HFBTHO code implements a nuclear energy density functional solver to model the structure of atomic nuclei. HFBTHO has previously been used to calibrate energy functionals and perform sensitivity analysis by using derivative-free methods. To enable derivative-based optimization and uncertainty quantification approaches, we must compute the derivatives of HFBTHO outputs with respect to the parameters of the energy functional, which are a subset of all input parameters of the code. Here, we use the algorithmic/automatic differentiation (AD) tool Tapenade to differentiate HFBTHO. We compare the derivatives obtained using AD against finite-difference approximation and examine the performance of the derivative computation.

Algorithmic differentiation↗
DOE OSTI2021

Cholesky-based experimental design for Gaussian process and kernel-based emulation and calibration.

Gaussian processes and other kernel-based methods are used extensively to construct approximations of multivariate data sets. The accuracy of these approximations is dependent on the data used. This paper presents a computationally efficient algorithm to greedily select training samples that minimize the weighted L p error of kernel-based approximations for a given number of data. The method successively generates nested samples, with the goal of minimizing the error in high probability regions of densities specified by users. The algorithm presented is extremely simple and can be implemented using existing pivoted Cholesky factorization methods. Training samples are generated in batches which allows training data to be evaluated (labeled) in parallel. For smooth kernels, the algorithm performs comparably with the greedy integrated variance design but has significantly lower complexity. Numerical experiments demonstrate the efficacy of the approach for bounded, unbounded, multi-modal and non-tensor product densities. We also show how to use the proposed algorithm to efficiently generate surrogates for inferring unknown model parameters from data using Bayesian inference.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1990

A computer model of the electrostatic positioning system

Positioning systems based upon electrstatic forces are being developed for the containerless processing of materials that cannot use acoustic or electromagnetic positioning techniques. Currently, electrode configurations for these electrostatic systems are designed on the basis of approximate analytical calculations and past experience. A three dimensional computer model is being developed that will predict the electrostatic fields and forces for a given electrode configuration and will allow for a more rapid evaluation of proposed designs. Early results of this model are presented.

Gutt, G. M.↗
NASA NTRS2004

Error Analysis for Discontinuous Galerkin Method for Parabolic Problems

In the proposal, the following three objectives are stated: (1) A p-version of the discontinuous Galerkin method for a one dimensional parabolic problem will be established. It should be recalled that the h-version in space was used for the discontinuous Galerkin method. An a priori error estimate as well as a posteriori estimate of this p-finite element discontinuous Galerkin method will be given. (2) The parameter alpha that describes the behavior double vertical line u(sub t)(t) double vertical line 2 was computed exactly. This was made feasible because of the explicitly specified initial condition. For practical heat transfer problems, the initial condition may have to be approximated. Also, if the parabolic problem is proposed on a multi-dimensional region, the parameter alpha, for most cases, would be difficult to compute exactly even in the case that the initial condition is known exactly. The second objective of this proposed research is to establish a method to estimate this parameter. This will be done by computing two discontinuous Galerkin approximate solutions at two different time steps starting from the initial time and use them to derive alpha. (3) The third objective is to consider the heat transfer problem over a two dimensional thin plate. The technique developed by Vogelius and Babuska will be used to establish a discontinuous Galerkin method in which the p-element will be used for through thickness approximation. This h-p finite element approach, that results in a dimensional reduction method, was used for elliptic problems, but the application appears new for the parabolic problem. The dimension reduction method will be discussed together with the time discretization method.

Kaneko, Hideaki↗
NASA NTRS1982

Numerical methods and computers used in elastohydrodynamic lubrication

Some of the methods of obtaining approximate numerical solutions to boundary value problems that arise in elastohydrodynamic lubrication are reviewed. The highlights of four general approaches (direct, inverse, quasi-inverse, and Newton-Raphson) are sketched. Advantages and disadvantages of these approaches are presented along with a flow chart showing some of the details of each. The basic question of numerical stability of the elastohydrodynamic lubrication solutions, especially in the pressure spike region, is considered. Computers used to solve this important class of lubrication problems are briefly described, with emphasis on supercomputers.

Hamrock, B. J.↗
NASA NTRS1987

Performance prediction of concurrent systems

Concurrent systems are computers that use multiple processors to solve a single problem. A means to predict the application performance on these systems is a useful tool in many areas of concurrent system research. A computationally efficient and accurate method to predict performance for a class of parallel computations on concurrent systems is described. A parallel computation is modeled as a task system with precedence relationships expressed as a series parallel directed acyclic graph. Resources in concurrent systems are modeled as service centers in queueing network models. Using these two models as inputs, the method outputs predictions of both the time to complete the computation and the concurrent system utilization. The algorithm used is based on the approximate Mean Value Analysis in queueing network modeling with extensions to model concurrency in the computation. The new algorithm was validated against both detailed simulation and actual execution on a commercial multiprocessor.

Mak, Victor W. K.↗
DOE OSTI2024

Machine learning and TDDFT software for stopping power computation

(SF-24-012) Stopping power describes the rate that a material slows radiation particles passing through it and is useful in designing many technologies. Few organizations can perform new measurements, which require significant resources and rare equipment, and all others rely on coarse approximations rendered from pre-existing data. Methods for computing stopping power in new materials, such as time-dependent density functional theory (TD-DFT), have only recently (circa-2015) become available but are too computationally costly to use frequently enough to have a pronounced impact. We have created a method that opens a pathway to computing stopping power without any need for experimental data by combining electronic structure computations and machine learning.

Ward, Logan↗
NASA NTRS1985

Advanced reliability methods for structural evaluation

Fast probability integration (FPI) methods, which can yield approximate solutions to such general structural reliability problems as the computation of the probabilities of complicated functions of random variables, are known to require one-tenth the computer time of Monte Carlo methods for a probability level of 0.001; lower probabilities yield even more dramatic differences. A strategy is presented in which a computer routine is run k times with selected perturbed values of the variables to obtain k solutions for a response variable Y. An approximating polynomial is fit to the k 'data' sets, and FPI methods are employed for this explicit form.

Wirsching, P. H.↗
NASA NTRS1974

A computer program for plotting stress-strain data from compression, tension, and torsion tests of materials

A computer program for plotting stress-strain curves obtained from compression and tension tests on rectangular (flat) specimens and circular-cross-section specimens (rods and tubes) and both stress-strain and torque-twist curves obtained from torsion tests on tubes is presented in detail. The program is written in FORTRAN 4 language for the Control Data 6000 series digital computer with the SCOPE 3.0 operating system and requires approximately 110000 octal locations of core storage. The program has the capability of plotting individual strain-gage outputs and/or the average output of several strain gages and the capability of computing the slope of a straight line which provides a least-squares fit to a specified section of the plotted curve. In addition, the program can compute the slope of the stress-strain curve at any point along the curve. The computer program input and output for three sample problems are presented.

Greenbaum, A.↗
NASA NTRS1997

The Geometric Spreading of Coronal Plumes and Coronal Holes

The geometric spreading in plumes and in the interplume region in coronal holes is calculated, using analytic and numerical theoretical models, between 1.0 and 5.0 solar radius. We apply two scale approximation that permits the rapid local spreading at the base of plumes to be evaluated separately from the global spreading imposed by coronal hole geometry. We show that fl can be computed from a potential field model and fg can be computed from global magnetohydrodynamic simulations of coronal structure. The approximations are valid when the plasma beta is small with respect to unity and for a plume separation small with respect to a solar radius.

Suess, S. T.↗
NASA NTRS1998

Detailed Mid- and Far- Ultraviolet Model Spectra for Accretion Disks in Cataclysmic Binaries

We present a large grid of computed far- and mid-ultraviolet spectra (850-2000 A) of the integrated light from steady-state accretion disks in luminous cataclysmic variables. The spectra are tabulated at 0.25 A intervals with an adopted FWHM resolution of 1.0 A, so they are suitable for use with observed spectra from a variety of modern space-borne observatories. Twenty-six different combinations of white dwarf mass M(sub wd) and mass accretion rate dot-m are considered, and spectra are presented for six different disk inclinations i. The disk models are computed self-consistently in the plane-parallel approximation, assuming LTE and vertical hydrostatic equilibrium, by solving simultaneously the radiative transfer, hydrostatic equilibrium, and energy balance equations. Irradiation from external sources is neglected. Local spectra of disk annuli are computed taking into account line transitions from elements 1-28 (H through Ni). Limb darkening as well as Doppler broadening and blending of lines are taken into account in computing the integrated disk spectra. The radiative properties of the models are discussed, including the dependence of ultraviolet fluxes and colors on M(sub wd), dot-m, and i. The appearance of the disk spectra is illustrated, with regard to changes in the same three parameters. Finally, possible future improvements to the present models and spectra are discussed.

Wade, Richard A.↗
DOE OSTI2020

Protein Molecular Dynamics Simulations with Approximate QM: What Can We Learn?

Classical force fields are essential for computer simulations of proteins and are typically parameterized to reproduce secondary and tertiary structure of isolated proteins. However, while protein-protein interactions are ubiquitous in nature, they are not considered in parameterization efforts and are far less understood than isolated proteins. A better characterization of intermolecular interactions is widely recognized as a key to revolutionizing drug and therapeutic developments with high-throughput computational screening. Urgently needed is a critical assessment of the performance of modern protein force fields against first-principles electronic structure methods and experiments. In a daring step toward this goal, we here describe a comparison of peptide folding dynamics as predicted by a molecular mechanics force field on the one hand and by an approximate electronic structure quantum mechanical (QM) method based on density-functional tight-binding (DFTB) on the other. We further compare the dynamics from straightforward DFTB simulations with a near-linear scaling version of DFTB for massively parallel computation based on the fragment molecular orbital (FMO-DFTB) method. We illustrate differences between the phenomenology of the folding dynamics from these three methods for a small model peptide, as well as charge polarization and dynamic fluctuations, point out possible correlations and implications for force field developers, and discuss the lessons learned that might become applicable to future predictive high-throughput computer screening for personalized neoantigen cancer therapy.

Irle, Stephan↗