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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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
NASA NTRS2013

Spectrally Consistent Scattering, Absorption, and Polarization Properties of Atmospheric Ice Crystals at Wavelengths from 0.2 to 100 um

A data library is developed containing the scattering, absorption, and polarization properties of ice particles in the spectral range from 0.2 to 100 microns. The properties are computed based on a combination of the Amsterdam discrete dipole approximation (ADDA), the T-matrix method, and the improved geometric optics method (IGOM). The electromagnetic edge effect is incorporated into the extinction and absorption efficiencies computed from the IGOM. A full set of single-scattering properties is provided by considering three-dimensional random orientations for 11 ice crystal habits: droxtals, prolate spheroids, oblate spheroids, solid and hollow columns, compact aggregates composed of eight solid columns, hexagonal plates, small spatial aggregates composed of 5 plates, large spatial aggregates composed of 10 plates, and solid and hollow bullet rosettes. The maximum dimension of each habit ranges from 2 to 10,000 microns in 189 discrete sizes. For each ice crystal habit, three surface roughness conditions (i.e., smooth, moderately roughened, and severely roughened) are considered to account for the surface texture of large particles in the IGOM applicable domain. The data library contains the extinction efficiency, single-scattering albedo, asymmetry parameter, six independent nonzero elements of the phase matrix (P11, P12, P22, P33, P43, and P44), particle projected area, and particle volume to provide the basic single-scattering properties for remote sensing applications and radiative transfer simulations involving ice clouds. Furthermore, a comparison of satellite observations and theoretical simulations for the polarization characteristics of ice clouds demonstrates that ice cloud optical models assuming severely roughened ice crystals significantly outperform their counterparts assuming smooth ice crystals.

Optical properties↗
NASA NTRS2019

High-Performance Computing Optimization for Aladyn – Adaptive Neural Network Molecular Dynamics Mini-Application

This report provides a description and performance evaluation of the optimization techniques for high performance computing (HPC) implementation of the open source Computational Materials mini-application Aladyn (https://github.com/nasa/aladyn). Aladyn is a basic molecular dynamics code written in FORTRAN 2003, which is designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory (DFT) method. While achieving orders of magnitude faster computational performance than DFT, the ANN-based approach was still very computationally demanding compared to the conventional approach of using empirically fitted energy functions. After its initial development, Aladyn was evaluated and optimized by experts at the NASA Advanced Supercomputing (NAS) division to exploit modern supercomputer architectures. The code has been optimized for execution on multicore central processing units (CPUs), including Intel® Skylake microarchitecture, and on graphic accelerators, such as Nvidia® V100 graphic processing units (GPUs), using Open Multi-Processing (OpenMP) and Open Accelerators (OpenACC) programming interfaces. The optimization achieved a speedup of 4.7 times the baseline version on CPU performance and an additional 2.4 times on CPU+GPU performance. Atomistic computer simulations are a fundamental tool in materials research to model material properties form physics-based first principles. Atomic interaction, governed by Quantum Mechanics (QM) require sophisticated and highly computationally demanding mathematical models to calculate [1]. Classical methods use approximate functional forms, empirically fitted through a set of variable parameters to emulate atomic energies as direct functions of atomic coordinates [2]. While empirical potentials are computationally much simpler, allowing simulations of large-scale systems of up to a trillion (1012) atoms [3], they are substantially less accurate compared to quantum calculations and applicable only to very specific atomic configurations or predefined crystallographic phases. A recently suggested approach is to use heuristic machine learning methods [4], such as those based on Adaptive Neural Networks (ANNs) to predict atomic energies, after being trained on a sufficiently large database of QM-calculated structures [5,6]. This approach reduces significantly the computational complexity, allowing for simulations of orders of magnitude larger systems compared to QM-based methods without compromising accuracy. Still, compared to classical methods using empirical energy functions, ANN methods remain two- to three orders of magnitude more computationally demanding. Hence, the computational cost of simulations, together with the need for extensive training of ANNs, still makes the practical implementation of ANN-based methods quite challenging. The purpose of the Aladyn mini-application software [7], available as open source at https://github.com/nasa/aladyn, is to be a testbed for exploring possible optimization strategies to develop highly scalable parallel algorithms for ANN-based atomistic simulations. Aladyn is aimed at utilizing the architecture of the high-end modern highperformance computing (HPC) hardware based on multicore central processing units (CPUs) equipped with graphic processing unit (GPU) accelerators. Specifically, the goal is to optimize the performance on a single HPC compute node, before implementing scaling to multi-node parallelization using message passing interface (MPI). At the same time, the open source code of Aladyn can serve as a training model for students and professors in academia.

Yamakov, Vesselin I.↗
DOE OSTI2024

Analysis of a Computational Framework for Bayesian Inverse Problems: Ensemble Kalman Updates and MAP Estimators under Mesh Refinement

This paper analyzes a popular computational framework to solve infinite-dimensional Bayesian inverse problems, discretizing the prior and the forward model in a finite-dimensional weighted inner product space. We demonstrate the benefit of working on a weighted space by establishing operator-norm bounds for finite element and graph-based discretizations of Matérn-type priors and deconvolution forward models. For linear-Gaussian inverse problems, we develop a general theory to characterize the error in the approximation to the posterior. We also embed the computational framework into ensemble Kalman methods and MAP estimators for nonlinear inverse problems. Furthermore, our operator-norm bounds for prior discretizations guarantee the scalability and accuracy of these algorithms under mesh refinement.

Bayesian inverse problem↗
NASA NTRS1993

Combining qualitative and quantitative spatial and temporal information in a hierarchical structure: Approximate reasoning for plan execution monitoring

The problem of plan generation (PG) and the problem of plan execution monitoring (PEM), including updating, queries, and resource-bounded replanning, have different reasoning and representation requirements. PEM requires the integration of qualitative and quantitative information. PEM is the receiving of data about the world in which a plan or agent is executing. The problem is to quickly determine the relevance of the data, the consistency of the data with respect to the expected effects, and if execution should continue. Only spatial and temporal aspects of the plan are addressed for relevance in this work. Current temporal reasoning systems are deficient in computational aspects or expressiveness. This work presents a hybrid qualitative and quantitative system that is fully expressive in its assertion language while offering certain computational efficiencies. In order to proceed, methods incorporating approximate reasoning using hierarchies, notions of locality, constraint expansion, and absolute parameters need be used and are shown to be useful for the anytime nature of PEM.

Hoebel, Louis J.↗
DOE OSTI2017

HELIOS: AN OPEN-SOURCE, GPU-ACCELERATED RADIATIVE TRANSFER CODE FOR SELF-CONSISTENT EXOPLANETARY ATMOSPHERES

We present the open-source radiative transfer code named HELIOS, which is constructed for studying exoplanetary atmospheres. In its initial version, the model atmospheres of HELIOS are one-dimensional and plane-parallel, and the equation of radiative transfer is solved in the two-stream approximation with nonisotropic scattering. A small set of the main infrared absorbers is employed, computed with the opacity calculator HELIOS-K and combined using a correlated-k approximation. The molecular abundances originate from validated analytical formulae for equilibrium chemistry. We compare HELIOS with the work of Miller-Ricci and Fortney using a model of GJ 1214b, and perform several tests, where we find: model atmospheres with single-temperature layers struggle to converge to radiative equilibrium; k-distribution tables constructed with ≳0.01 cm{sup −1} resolution in the opacity function (≲10{sup 3} points per wavenumber bin) may result in errors ≳1%–10% in the synthetic spectra; and a diffusivity factor of 2 approximates well the exact radiative transfer solution in the limit of pure absorption. We construct “null-hypothesis” models (chemical equilibrium, radiative equilibrium, and solar elemental abundances) for six hot Jupiters. We find that the dayside emission spectra of HD 189733b and WASP-43b are consistent with the null hypothesis, while the latter consistently underpredicts the observed fluxes of WASP-8b, WASP-12b, WASP-14b, and WASP-33b. We demonstrate that our results are somewhat insensitive to the choice of stellar models (blackbody, Kurucz, or PHOENIX) and metallicity, but are strongly affected by higher carbon-to-oxygen ratios. The code is publicly available as part of the Exoclimes Simulation Platform (exoclime.net).

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1983

Helicopter rotor loads using discretized matched asymptotic expansions

The numerical practicality of a matched asymptotic expansion approach for the computation of unsteady three dimensional airloads on a helicopter rotor was improved. This effort utilizes a discretized repesentation of the doublet strength distribution and helical streamlines to decrease the computational requirements of the original analysis. The continuous variation of the doublet strength was approximated by piecewise constant or piecewise quadratic distributions, and the helical trajectory of a fluid particle was approximated by connected straight line segments. As a direct result of these simplified representations the computational time required for the execution of a typical flight condition was reduced by an order of magnitude with respect to the requirements of the original analysis. Airloads which were computed using the discretized method for a two bladed model rotor and a full scale four bladed rotor are in close agreement with measured results and airloads from the original asymptotic analysis. For conditions characterized by significant rotor/wake interaction the piecewise constant representation requires a reduced azimuth spacing to maintain acceptable accuracy.

Pierce, G. A.↗
NASA NTRS1986

Unified control/structure design and modeling research

To demonstrate the applicability of the control theory for distributed systems to large flexible space structures, research was focused on a model of a space antenna which consists of a rigid hub, flexible ribs, and a mesh reflecting surface. The space antenna model used is discussed along with the finite element approximation of the distributed model. The basic control problem is to design an optimal or near-optimal compensator to suppress the linear vibrations and rigid-body displacements of the structure. The application of an infinite dimensional Linear Quadratic Gaussian (LQG) control theory to flexible structure is discussed. Two basic approaches for robustness enhancement were investigated: loop transfer recovery and sensitivity optimization. A third approach synthesized from elements of these two basic approaches is currently under development. The control driven finite element approximation of flexible structures is discussed. Three sets of finite element basic vectors for computing functional control gains are compared. The possibility of constructing a finite element scheme to approximate the infinite dimensional Hamiltonian system directly, instead of indirectly is discussed.

Mingori, D. L.↗
NASA NTRS1988

Gaussian approximation versus nearly exact performance analysis of optical communication systems with PPM signaling and APD receivers

A 25-Mb/s direct-detection optical communication system that used Q = 4 PPM (pulse-position modulation) signaling was constructed and its performance measured under laboratory conditions. The system used a single-mode AlGaAs laser diode (lambda = 834 nm) and low-noise silicon avalanche photodiode (APD). A procedure for numerically computing system performance is given that uses the nearly exact Webb approximation of the true Conradi distribution for the APD output and does not require excessive amounts of computer time. Comparison revealed that modeling the APD ouptut as a Gaussian process under conditions of negligible background radiation and low (less than 10 to the -12 A) APD bulk leakage currents leads to substantial underestimates of optimal APD gain and overestimates of system bit error probability. Examples illustrate the breakdown of the Gaussian approximation in assessing system performance. The measured performance was in excellent agreement with that predicted by the computational procedure. The system achieved a bit error probability of 10 to the -6 at a received signal energy, corresponding to an average of 60 absorbed photons/bit and optimal APD gain of 700.

Davidson, Frederic M.↗
DOE OSTI2018

Fast Learning for Immersive Engagement in Energy Simulations

The fast computation which is critical for immersive engagement with and learning from energy simulations would be furthered by developing a general method for creating rapidly computed simplified versions of NREL's computation-intensive energy simulations. Created using machine learning techniques, these 'reduced form' simulations can provide statistically sound estimates of the results of the full simulations at a fraction of the computational cost with response times - typically less than one minute of wall-clock time - suitable for real-time human-in-the-loop design and analysis. Additionally, uncertainty quantification techniques can document the accuracy of the approximate models and their domain of validity. Approximation methods are applicable to a wide range of computational models, including supply-chain models, electric power grid simulations, and building models. These reduced-form representations cannot replace or re-implement existing simulations, but instead supplement them by enabling rapid scenario design and quality assurance for large sets of simulations. We present an overview of the framework and methods we have implemented for developing these reduced-form representations.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS2003

Alloy Design Data Generated for B2-Ordered Compounds

Developing alloys based on ordered compounds is significantly more complicated than developing designs based on disordered materials. In ordered compounds, the major constituent elements reside on particular sublattices. Therefore, the addition of a ternary element to a binary-ordered compound is complicated by the manner in which the ternary addition is made (at the expense of which binary component). When ternary additions are substituted for the wrong constituent, the physical and mechanical properties usually degrade. In some cases the resulting degradation in properties can be quite severe. For example, adding alloying additions to NiAl in the wrong combination (i.e., alloying additions that prefer the Al sublattice but are added at the expense of Ni) will severely embrittle the alloy to the point that it can literally fall apart during processing on cooling from the molten state. Consequently, alloying additions that strongly prefer one sublattice over another should always be added at the expense of that component during alloy development. Elements that have a very weak preference for a sublattice can usually be safely added at the expense of either element and will accommodate any deviation from stoichiometry by filling in for the deficient component. Unfortunately, this type of information is not known beforehand for most ordered systems. Therefore, a computational survey study, using a recently developed quantum approximate method, was undertaken at the NASA Glenn Research Center to determine the preferred site occupancy of ternary alloying additions to 12 different B2-ordered compounds including NiAl, FeAl, CoAl, CoFe, CoHf, CoTi, FeTi, RuAl, RuSi, RuHf, RuTi, and RuZr. Some of these compounds are potential high temperature structural alloys; others are used in thin-film magnetic and other electronic applications. The results are summarized. The italicized elements represent the previous sum total alloying information known and verify the computational method used to establish the table. Details of the computational procedures used to determine the preferred site occupancy can be found in reference 2. As further substantiation of the validity of the technique, and its extension to even more complicated systems, it was applied to two simultaneous alloying additions in an ordered alloy.

Noebe, Ronald D.↗
DOE OSTI2023

Thermofield Theory for Finite-Temperature Electronic Structure

Wave function methods have offered a robust, systematically improvable means to study ground-state properties in quantum many-body systems. Theories like coupled cluster and their derivatives provide highly accurate approximations to the energy landscape at a reasonable computational cost. Analogues of such methods to study thermal properties, though highly desirable, have been lacking because evaluating thermal properties involve a trace over the entire Hilbert space, which is a formidable task. Besides, excited-state theories are generally not as well studied as ground-state ones. In this mini-review, we present an overview of a finite-temperature wave function formalism based on thermofield dynamics to overcome these difficulties. Thermofield dynamics allows us to map the equilibrium thermal density matrix to a pure state, i.e., a single wave function, albeit in an expanded Hilbert space. Ensemble averages become expectation values over this so-called thermal state. Around this thermal state, we have developed a procedure to generalize ground-state wave function theories to finite temperatures. As explicit examples, we highlight formulations of mean-field, configuration interaction, and coupled cluster theories for thermal properties of Fermions in the grand-canonical ensemble. To assess the quality of these approximations, we also show benchmark studies for the one-dimensional Hubbard model, while comparing against exact results. We will see that the thermal methods perform similarly to their ground-state counterparts, while merely adding a prefactor to the asymptotic computational cost. Furthermore, they also inherit all the properties, good or bad, from the ground-state methods, signifying the robustness of our formalism and the scope for future development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

Single-electron Born approximations for charge transfer from multielectron atoms to protons

The Born approximation, including the internuclear interaction, is used to compute cross sections for the transfer of one electron from a multielectron atom to an incident proton. When the full internuclear interaction is included, the results lie far above high-energy experimental K-shell data for protons and argon. However, when only enough internuclear interaction is included so that the total projectile-target interaction goes to zero asymptotically in accordance with plane-wave functions actually used, fair agreement at high energies is obtained. The latter form of the Born approximation is compared with data on K-shell capture from helium as well as argon and with the simpler approximation of Oppenheimer and of Brinkman and Kramers (OBK), where no internuclear interaction is included. The OBK results typically lie a factor of 2 to 8 above the data, while the present Born results are within a factor of 2 of most of the existing high-velocity K-shell data.

Omidvar, K.↗
DOE OSTI2022

Electron-Affinity Time-Dependent Density Functional Theory: Formalism and Applications to Core-Excited States

The lack of particle-hole attraction and orbital relaxation within time-dependent density functional theory (TDDFT) lead to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that uses optimized orbitals of the n - 1-electron system as the reference, building orbital relaxation and a proper hole into the initial density. Here, our approach is an exact generalization of the static-exchange approximation that ameliorates the particle-hole interaction error associated with the adiabatic approximation and reduces errors in TDDFT XAS by orders of magnitude. With a statistical performance of just 0.5 eV root-mean-square error and the same computational scaling as TDDFT under the core-valence separation approximation, we anticipate that this approach will be of great utility in XAS calculations of large systems.

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

Computational methods for the identification of spatially varying stiffness and damping in beams

A numerical approximation scheme for the estimation of functional parameters in Euler-Bernoulli models for the transverse vibration of flexible beams with tip bodies is developed. The method permits the identification of spatially varying flexural stiffness and Voigt-Kelvin viscoelastic damping coefficients which appear in the hybrid system of ordinary and partial differential equations and boundary conditions describing the dynamics of such structures. An inverse problem is formulated as a least squares fit to data subject to constraints in the form of a vector system of abstract first order evolution equations. Spline-based finite element approximations are used to finite dimensionalize the problem. Theoretical convergence results are given and numerical studies carried out on both conventional (serial) and vector computers are discussed.

Banks, H. T.↗
DOE OSTI2021

Programmatic Advantages of Linear Equivalent Seismic Models

Underground explosions nonlinearly deform the surrounding earth material and can interact with the free surface to produce spall. However, at typical seismological observation distances the seismic wavefield can be accurately modeled using linear approximations. Although nonlinear algorithms can accurately simulate very near field ground motions, they are computationally expensive and potentially unnecessary for far field wave simulations. Conversely, linearized seismic wave propagation codes are orders of magnitude faster computationally and can accurately simulate the wavefield out to typical observational distances. Thus, devising a means of approximating a nonlinear source in terms of a linear equivalent source would be advantageous both for scenario modeling and for interpretation of seismic source models that are based on linear, far-field approximations. This allows fast linear seismic modeling that still incorporates many features of the nonlinear source mechanics built into the simulation results so that one can have many of the advantages of both types of simulations without the computational cost of the nonlinear computation. In this report we first show the computational advantage of using linear equivalent models, and then discuss how the near-source (within the nonlinear wavefield regime) environment affects linear source equivalents and how well we can fit seismic wavefields derived from nonlinear sources.

58 GEOSCIENCES↗
NASA NTRS1983

Method for compression testing of composite materials at high strain rates

A method is presented for testing composite materials in compression at strain rates up to approximately 500 per s. The method uses a thin ring specimen (4 in. in diameter, 1 in. wide, six-eight plies thick) loaded dynamically by an external pressure pulse applied explosively through a liquid. Strains in the specimen and in a steel calibration ring are recoorded with a digital processing oscilloscope. Results are plotted by an x-y plotter in the form of a dynamic stress-strain curve. Data analysis is based on a numerical solution of the equation of motion. A computer program is used which involves smoothing and approximation of the strain magnitude, strain rate, and strain acceleration. Dynamic stress-strain curves obtained for 0-deg and 90-deg specimens of two graphite/epoxy composites are presented.

Daniel, I. M.↗
NASA NTRS1986

Theoretical models of single-element LTSA antenna elements

The spectral domain computations for slotline guide wavelength and characteristic impedance provide the basic parameters that are need to calculate the radiation pattern of an Linearly Tapered Slot Antenna (LTSA) by using the half-plane Green's function and a stepped approximation to the LTSA structure. However, the spectral domain computations are somewhat time consuming and not suitable for computer aided design application. Therefore, the results of several computation were fitted by formulas that are readily evaluated on a calculator or computer. Antenna measurements were continued, and an attempt was made to predict the truncation effect by three different methods.

Source record↗
NASA NTRS1998

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 a two-scale approximation that permits the rapid local spreading at the base of plumes (f(sub t)) to be evaluated separately from the global spreading (f(sub g)) imposed by coronal hole geometry. We show that f(sub t) can be computed from a potential-field model and f(sub g) can be computed from global magnetohydrodynamic simulations of coronal structure. The approximations are valid when the plasma beta is mail with respect to unity and for a plume separation small with respect to a solar radius.

Suess, S. T.↗