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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

MAGMA: Enabling exascale performance with accelerated BLAS and LAPACK for diverse GPU architectures

MAGMA (Matrix Algebra for GPU and Multicore Architectures) is a pivotal open-source library in the landscape of GPU-enabled dense and sparse linear algebra computations. With a repertoire of approximately 750 numerical routines across four precisions, MAGMA is deeply ingrained in the DOE software stack, playing a crucial role in high-performance computing. Notable projects such as ExaConstit, HiOP, MARBL, and STRUMPACK, among others, directly harness the capabilities of MAGMA. In addition, the MAGMA development team has been acknowledged multiple times for contributing to the vendors’ numerical software stacks. Looking back over the time of the Exascale Computing Project (ECP), we highlight how MAGMA has adapted to recent changes in modern HPC systems, especially the growing gap between CPU and GPU compute capabilities, as well as the introduction of low precision arithmetic in modern GPUs. We also describe MAGMA’s direct impact on several ECP projects. Maintaining portable performance across NVIDIA and AMD GPUs, and with current efforts toward supporting Intel GPUs, MAGMA ensures its adaptability and relevance in the ever-evolving landscape of GPU architectures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Optimal design of acoustic metamaterial cloaks under uncertainty

In this work, we consider the problem of optimal design of an acoustic cloak under uncertainty and develop scalable approximation and optimization methods to solve this problem. The design variable is taken as an infinite-dimensional spatially-varying field that represents the material property, while an additive infinite-dimensional random field represents the variability of the material property or the manufacturing error. Discretization of this optimal design problem results in high-dimensional design variables and uncertain parameters. To solve this problem, we develop a computational approach based on a Taylor approximation and an approximate Newton method for optimization, which is based on a Hessian derived at the mean of the random field. We show our approach is scalable with respect to the dimension of both the design variables and uncertain parameters, in the sense that the necessary number of acoustic wave propagations is essentially independent of these dimensions, for numerical experiments with up to one million design variables and half a million uncertain parameters. Additionally, we demonstrate that, using our computational approach, an optimal design of the acoustic cloak that is robust to material uncertainty is achieved in a tractable manner. The optimal design under uncertainty problem is posed and solved for the classical circular obstacle surrounded by a ring-shaped cloaking region, subjected to both a single-direction single-frequency incident wave and multiple-direction multiple-frequency incident waves. Finally, we apply the method to a deterministic large-scale optimal cloaking problem with complex geometry, to demonstrate that the approximate Newton method’s Hessian computation is viable for large, complex problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1989

Euler solvers for transonic applications

The 1980s may well be called the Euler era of applied aerodynamics. Computer codes based on discrete approximations of the Euler equations are now routinely used to obtain solutions of transonic flow problems in which the effects of entropy and vorticity production are significant. Such codes can even predict separation from a sharp edge, owing to the inclusion of artificial dissipation, intended to lend numerical stability to the calculation but at the same time enforcing the Kutta condition. One effect not correctly predictable by Euler codes is the separation from a smooth surface, and neither is viscous drag; for these some form of the Navier-Stokes equation is needed. It, therefore, comes as no surprise to observe that the Navier-Stokes has already begun before Euler solutions were fully exploited. Moreover, most numerical developments for the Euler equations are now constrained by the requirement that the techniques introduced, notably artificial dissipation, must not interfere with the new physics added when going from an Euler to a full Navier-Stokes approximation. In order to appreciate the contributions of Euler solvers to the understanding of transonic aerodynamics, it is useful to review the components of these computational tools. Space discretization, time- or pseudo-time marching and boundary procedures, the essential constituents are discussed. The subject of grid generation and grid adaptation to the solution are touched upon only where relevant. A list of unanswered questions and an outlook for the future are covered.

Vanleer, Bram↗
NASA NTRS2006

An Accuracy Evaluation of Unstructured Node-Centred Finite Volume Methods

Node-centred edge-based finite volume approximations are very common in computational fluid dynamics since they are assumed to run on structured, unstructured and even on mixed grids. We analyse the accuracy properties of both first and second derivative approximations and conclude that these schemes can not be used on arbitrary grids as is often assumed. For the Euler equations first-order accuracy can be obtained if care is taken when constructing the grid. For the Navier-Stokes equations, the grid restrictions are so severe that these finite volume schemes have little advantage over structured finite difference schemes. Our theoretical results are verified through extensive computations.

Svard, Magnus↗
NASA NTRS1980

A comparison of transport algorithms for premixed, laminar steady state flames

The effects of different methods of approximating multispecies transport phenomena in models of premixed, laminar, steady state flames were studied. Five approximation methods that span a wide range of computational complexity were developed. Identical data for individual species properties were used for each method. Each approximation method is employed in the numerical solution of a set of five H2-02-N2 flames. For each flame the computed species and temperature profiles, as well as the computed flame speeds, are found to be very nearly independent of the approximation method used. This does not indicate that transport phenomena are unimportant, but rather that the selection of the input values for the individual species transport properties is more important than the selection of the method used to approximate the multispecies transport. Based on these results, a sixth approximation method was developed that is computationally efficient and provides results extremely close to the most sophisticated and precise method used.

Coffee, T. P.↗
NASA NTRS1985

Numerical solutions of 3-dimensional Navier-Stokes equations for closed bluff-bodies

The Navier-Stokes equations are solved numerically. These equations are unsteady, compressible, viscous, and three-dimensional without neglecting any terms. The time dependency of the governing equations allows the solution to progress naturally for an arbitrary initial guess to an asymptotic steady state, if one exists. The equations are transformed from physical coordinates to the computational coordinates, allowing the solution of the governing equations in a rectangular parallelepiped domain. The equations are solved by the MacCormack time-split technique which is vectorized and programmed to run on the CDc VPS 32 computer. The codes are written in 32-bit (half word) FORTRAN, which provides an approximate factor of two decreasing in computational time and doubles the memory size compared to the 54-bit word size.

Abolhassani, J. S.↗
NASA NTRS1993

Asteroid orbit determination using Bayesian probabilities

Bayesian a priori and a posteriori probability densities are employed to determine asteroid orbital elements from optical astrometric observations. For near-earth asteroids and Jupiter Trojans, the two-body approximation can yield grossly erroneous uncertainty estimates because of the scattering effect of close planetary encounters or prolonged weak planetary perturbations. For main-belt asteroids, the two-body approximation works efficiently, from which it is inferred that, although the ephemeris must be computed from an integrated orbit, only approximate partial derivatives are needed to attain sufficient accuracy in predicting ephemeris uncertainties. The semimajor and semiminor axes of the 2D 1-sigma sky-plane uncertainty ellipse during the years 1993 to 2005 in the many-body and two-body linear approximations are shown.

Muinonen, Karri↗
DOE OSTI2024

Posterior Covariance Matrix Approximations

Here, the Davis equation of state (EOS) is commonly used to model thermodynamic relationships for high explosive (HE) reactants. Typically, the parameters in the EOS are calibrated, with uncertainty, using a Bayesian framework and Markov Chain Monte Carlo (MCMC) methods. However, MCMC methods are computationally expensive, especially for complex models with many parameters. This paper provides a comparison between MCMC and less computationally expensive Variational methods (Variational Bayesian and Hessian Variational Bayesian) for computing the posterior distribution and approximating the posterior covariance matrix based on heterogeneous experimental data. All three methods recover similar posterior distributions and posterior covariance matrices. This study demonstrates that for this EOS parameter calibration application, the assumptions made in the two Variational methods significantly reduce the computational cost but do not substantially change the results compared to MCMC.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Integration of multiple coinflip devices for high-quality random sampling

Artificial intelligence, scientific computing, and probabilistic computing use random sampling to approximate solutions to various problems, with larger models requiring a substantial quantity of random numbers. To generate the required vast quantity of random numbers at high rates, we explore so-called “coinflip” devices, which are stochastic microelectronic devices ideally capable of independently generating random bits with a tunable weight at a high rate. However, coinflip devices are inherently analog and demonstrate nonidealities, like temperature dependence and drift, that can introduce determinism into the outputs. We present important considerations for building systems of multiple coinflip devices to produce high-quality bitstreams with low error and little dependency on previous bits. Using tunnel diodes as coinflip devices, we implement a control loop to adapt to temperature dependence and generate fair bitstreams with each device. While this can lead to dependencies between bits in a single bitstream, we demonstrate that combining results generated in parallel with individual tunnel diodes can produce fair and unpredictable bitstreams. The suitability of these bitstreams for use in probabilistic computing is then demonstrated through a Monte Carlo approximation of π.

Taylor, Brady Garland [Sandia National Laboratorie↗
NASA NTRS1989

Computers boost structural technology

Derived from matrix methods of structural analysis and finite element methods developed over the last three decades, computational structures technology (CST) blends computer science, numerical analysis, and approximation theory into structural analysis and synthesis. Recent significant advances in CST include stochastic-based modeling, strategies for performing large-scale structural calculations on new computing systems, and the integration of CST with other disciplinary modules for multidisciplinary analysis and design. New methodologies have been developed at NASA for integrated fluid-thermal structural analysis and integrated aerodynamic-structure-control design. The need for multiple views of data for different modules also led to the development of a number of sophisticated data-base management systems. For CST to play a role in the future development of structures technology and in the multidisciplinary design of future flight vehicles, major advances and computational tools are needed in a number of key areas.

Noor, Ahmed K.↗
DOE OSTI2021

PLANC: Parallel Low-rank Approximation with Nonnegativity Constraints

In this work, we consider the problem of low-rank approximation of massive dense nonnegative tensor data, for example, to discover latent patterns in video and imaging applications. As the size of data sets grows, single workstations are hitting bottlenecks in both computation time and available memory. We propose a distributed-memory parallel computing solution to handle massive data sets, loading the input data across the memories of multiple nodes, and performing efficient and scalable parallel algorithms to compute the low-rank approximation. We present a software package called Parallel Low-rank Approximation with Nonnegativity Constraints, which implements our solution and allows for extension in terms of data (dense or sparse, matrices or tensors of any order), algorithm (e.g., from multiplicative updating techniques to alternating direction method of multipliers), and architecture (we exploit GPUs to accelerate the computation in this work). We describe our parallel distributions and algorithms, which are careful to avoid unnecessary communication and computation, show how to extend the software to include new algorithms and/or constraints, and report efficiency and scalability results for both synthetic and real-world data sets.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1984

Three-dimensional viscous flows with large secondary velocity

A new system of approximation equations is derived for three-dimensional steady viscous compressible flows in which a primary-flow direction is present, but in which both transverse velocity components can be large. Previous approaches which address simplification of the steady Navier-Stokes equations are discussed, and a new approach is proposed. The transverse velocity vector which corrects a given potential flow has been decomposed into potential and rotational components. It is found that the potential-velocity vector may be assumed small, whereas the rotational-velocity vector may be assumed small, whereas the rotational velocity vector and hence the composite secondary flow can be of order unity. This assumption leads to a system of governing equations whose characteristic polynomial has a non-elliptic form for arbitrary Mach numbers. The resulting non-elliptic approximation equations can be solved as an initial/boundary-value problem. Computed results confirm the small scalar-potential approximation.

Briley, W. R.↗
DOE OSTI2024

Multiphysics Degradation Modeling of Energy Storage Materials via RKPM with a Neural Network-Enhancement

In energy storage materials, strong electrochemical-mechanical coupling and highly anisotropic material properties contribute to the formation and propagation of micro-cracking during charge/discharge cycling, resulting in reduced performance and service life. A coupled electro-chemo-mechanical reproducing kernel particle method (RKPM) formulation is developed, and a patch-test is formulated to certify optimal convergence of the proposed RKPM method for the coupled physics system. With microstructural images supplied by the National Renewable Energy Laboratory (NREL), pixel-based model construction by RKPM is then used to represent the complex material microstructures for modeling the coupled physics of these systems. Further, a neural network-enhanced reproducing kernel particle method (NN-RKPM) [1, 2] is introduced to effectively model damage and crack propagation in the material microstructures; the location, orientation, and solution transition near a localization are automatically captured by superimposed block-level NN optimizations. This NN enrichment approach allows for effective modeling of localizations via a fixed background discretization, relieving tedious efforts for adaptive refinement in traditional mesh-based methods. Applications to the heterogeneous microstructures of Li-ion battery cathodes will be presented to demonstrate the effectiveness of the proposed methods. Reference: [1] Baek, J., Chen, J. S., Susuki, K., "Neural Network enhanced Reproducing Kernel Particle Method for Modeling Localizations," International Journal for Numerical Methods in Engineering, Vol. 123, pp 4422-4454, https://doi.org/10.1002/nme.7040, 2022. [2] Baek, J., Chen, J. S., "A Neural Network-Based Enrichment of Reproducing Kernel Approximation for Modeling Brittle Fracture", Computer Methods in Applied Mechanics and Engineering Vol. 410, 116590, 2024.

electro-chemo-mechanical coupling↗
NASA NTRS1991

Ionosphere-exosphere coupling through charge exchange and momentum transfer in hydrogen-proton collisions

The implications of a traditional assumption of exospheric physics, that collisions of hydrogen atoms and protons preferentially result in charge exchange with negligible momentum transfer are examined. Initially adopted as a necessary convenience to accommodate limited computer resources in exosphere model calculations, this approximation results in a direct transformation of the proton velocity distribution into a hot component of neutral hydrogen. With expanding computational facilities, the need for the approximation has passed. As the first step toward its replacement with a realistic, quantum mechanical model of the H - H(+) collision process, differential and cumulative cross sections were calculated for quantum elastic scattering of indistinguishable nuclei for a fine grid of encounter energies and scattering angles. These data are used to study the nature of ionosphere-exosphere coupling through H - H(+) collisions, and to demonstrate that the distribution of velocities of scattered H produced in the traditional exospheric charge exchange approximation, as well as that arising from an alternative, fluid dynamic approach, leads to unacceptable abundances of coronal atoms in long-term, highly elliptic trajectories.

Hodges, R. R., Jr.↗
NASA NTRS1994

Theoretical, Experimental, and Computational Evaluation of Several Vane-Type Slow-Wave Structures

Several types of periodic vane slow-wave structures were fabricated. The dispersion characteristics were found by theoretical analysis, experimental testing, and computer simulation using the MAFIA code. Computer-generated characteristics agreed to approximately within 2 percent of the experimental characteristics for all structures. The theoretical characteristics, however, deviated increasingly as the width to height ratio became smaller. Interaction impedances were also computed based on the experimental and computer-generated resonance frequency shifts due to the introduction of a perturbing dielectric rod.

Wallett, Thomas M.↗
NASA NTRS2012

Computational Modeling of Micro-Crack Induced Attenuation in CFRP Composites

A computational study is performed to determine the contribution to ultrasound attenuation in carbon fiber reinforced polymer composite laminates of linear elastic scattering by matrix micro-cracking. Multiple scattering approximations are benchmarked against exact computational approaches. Results support linear scattering as the source of observed increased attenuation in the presence of micro-cracking.

Roberts, R. A.↗
DOE OSTI2023

Auger spectroscopy beyond the ultra-short core-hole relaxation time approximation

Abstract We present a time-dependent computational approach to study Auger electron spectroscopy (AES) beyond the ultra-short core-hole relaxation time approximation and, as a test case, we apply it to the paradigmatic example of a one-dimensional Mott insulator represented by a half-filled Hubbard chain. The Auger spectrum is usually calculated by assuming that, after the creation of a core-hole, the system thermalizes almost instantaneously. This leads to a relatively simple analytical expression that uses the ground-state with a core-hole as a reference state and ignores all the transient dynamics related to the screening of the core-hole. In this picture, the response of the system can be associated to the pair spectral function. On the other hand, in our numerical calculations, the core hole is created by a light pulse, allowing one to study the transient dynamics of the system in terms of the pulse duration and in the non-perturbative regime. Time-dependent density matrix renormalization group calculations reveal that the relaxation process involves the creation of a polarization cloud of doublon excitations that have an effect similar to photo-doping. As a consequence, there is a leak of spectral weight to higher energies into what otherwise would be the Mott gap. For longer pulses, these excited states, mostly comprised of doublons, can dominate the spectrum. By changing the duration of the light-pulse, the entire screening process can be resolved in time.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗