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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
NASA NTRS2013

Shape and Stress Sensing of Multilayered Composite and Sandwich Structures Using an Inverse Finite Element Method

The marked increase in the use of composite and sandwich material systems in aerospace, civil, and marine structures leads to the need for integrated Structural Health Management systems. A key capability to enable such systems is the real-time reconstruction of structural deformations, stresses, and failure criteria that are inferred from in-situ, discrete-location strain measurements. This technology is commonly referred to as shape- and stress-sensing. Presented herein is a computationally efficient shape- and stress-sensing methodology that is ideally suited for applications to laminated composite and sandwich structures. The new approach employs the inverse Finite Element Method (iFEM) as a general framework and the Refined Zigzag Theory (RZT) as the underlying plate theory. A three-node inverse plate finite element is formulated. The element formulation enables robust and efficient modeling of plate structures instrumented with strain sensors that have arbitrary positions. The methodology leads to a set of linear algebraic equations that are solved efficiently for the unknown nodal displacements. These displacements are then used at the finite element level to compute full-field strains, stresses, and failure criteria that are in turn used to assess structural integrity. Numerical results for multilayered, highly heterogeneous laminates demonstrate the unique capability of this new formulation for shape- and stress-sensing.

Cerracchio, Priscilla↗
NASA NTRS2017

Stabilized Finite Elements in FUN3D

A Streamlined Upwind Petrov-Galerkin (SUPG) stabilized finite-element discretization has been implemented as a library into the FUN3D unstructured-grid flow solver. Motivation for the selection of this methodology is given, details of the implementation are provided, and the discretization for the interior scheme is verified for linear and quadratic elements by using the method of manufactured solutions. A methodology is also described for capturing shocks, and simulation results are compared to the finite-volume formulation that is currently the primary method employed for routine engineering applications. The finite-element methodology is demonstrated to be more accurate than the finite-volume technology, particularly on tetrahedral meshes where the solutions obtained using the finite-volume scheme can suffer from adverse effects caused by bias in the grid. Although no effort has been made to date to optimize computational efficiency, the finite-element scheme is competitive with the finite-volume scheme in terms of computer time to reach convergence.

Anderson, W. Kyle↗
NASA NTRS1992

Boundary formulations for three-dimensional continuum structural shape sensitivity analysis

The direct, singular, boundary element analysis formulation is shown to provide a basis for a computationally efficient and accurate shape design sensitivity analysis approach for the structural response of three-dimensional solid objects. The theoretical formulation for surface displacement and traction component sensitivities, and all components of the stress tensor is presented along with a formulation for the recovery of displacement and stress components in the interior of the object under consideration. Discussion of computational issues related to the overall efficiency of these formulations is given, along with numerical results to demonstrate the accuracy and efficiency of this approach.

Kane, J. H.↗
DOE OSTI2025

MoE-Inference-Bench: Performance Evaluation of Mixture of Expert Large Language and Vision Models

Mixture of Experts (MoE) models have enabled the scaling of Large Language Models (LLMs) and Vision Language Models (VLMs) by achieving massive parameter counts while maintaining computational efficiency. However, MoEs introduce several inference-time challenges, including load imbalance across experts and the additional routing computational overhead. To address these challenges and fully harness the benefits of MoE, a systematic evaluation of hardware acceleration techniques is essential. We present MoE-Inference-Bench, a comprehensive study to evaluate MoE performance across diverse scenarios. We analyze the impact of batch size, sequence length, and critical MoE hyperparameters such as FFN dimensions and number of experts on throughput. We evaluate several optimization techniques on Nvidia H100 GPUs, including pruning, Fused MoE operations, speculative decoding, quantization, and various parallelization strategies. Our evaluation includes MoEs from the Mixtral, DeepSeek, OLMoE and Qwen families. The results reveal performance differences across configurations and provide insights for the efficient deployment of MoEs.

Chitty-Venkata, Krishna Teja↗
NASA NTRS1992

Three-dimensional boundary element thermal shape sensitivity analysis

A computationally efficient and accurate shape design sensitivity analysis approach for the thermal response of 3D solid objects is presented which utilizes a direct, singular, boundary element analysis formulation. The theoretical formulation for the primary response (the surface temperature and normal heat flux) sensitivities and the secondary response (tangential components of the heat flux, vector, interior point temperature and heat flux vector components) sensitivities are presented. A number of computational issues related to the overall efficiency of implementation of these formulations are discussed. Numerical results are presented to demonstrate the accuracy and efficiency of this approach.

Prasad, K. G.↗
NASA NTRS1986

The efficient calculation of chemically reacting flow

A semi-implicit finite volume formulation is used to study flows with chemical reactions. In this formulation the source terms resulting from the chemical reactions are treated implicitly and the resulting system of partial differential equations is solved using two time-stepping schemes. The first is based on the Runge-Kutta method while the second is based on an Adams predictor-corrector method. Results show that improvements in computational efficiency depend to a large extent on the manner in which the source term is treated. Further, analysis and computation indicate that the Runge-Kutta method is more efficient than the Adams methods. Finally, an adaptive time stepping scheme is developed to study problems involving shock ignition. Calculations for a hydrogen-air system agree well with other methods.

Eklund, D. R.↗
NASA NTRS1986

Using the boundary-layer equations in three-dimensional viscous flow simulation

A simple and computationally efficient algorithm for solving the unsteady three dimensional boundary layer equations in a time accurate or relaxation mode is presented. The algorithm is used to compute the separated flow over a 6:1 ellipsoid at angle of attack and the transonic flow over a finite wing with shock induced separation. These results are compared to available experimental data. A method of using the boundary layer algorithm to accelerate a Navier-Stokes computation is also presented. Example computations indicate that a boundary layer algorithm can be used to improve both the accuracy and efficiency of a Navier-Stokes algorithm.

Vandalsem, William R.↗
DOE OSTI2026

The role of quantum computing in advancing scientific high-performance computing: A perspective from the ADAC institute

Quantum computing (QC) has gained significant attention over the past two decades due to its potential for speeding up classically demanding tasks. This transition from an academic focus to a thriving commercial sector is reflected in substantial global investments. While advancements in qubit counts and functionalities continue at a rapid pace, current quantum systems still lack the scalability for practical applications, facing challenges such as too high error rates and limited coherence times. Here, this perspective paper examines the relationship between QC and high-performance computing (HPC), highlighting their complementary roles in enhancing computational efficiency. It is widely acknowledged that even fully error-corrected QC will not be suited for all computational tasks. Rather, future compute infrastructures are anticipated to employ quantum acceleration within hybrid systems that integrate HPC and QC. While QC can enhance classical computing, traditional HPC remains essential for maximizing quantum acceleration. This integration is a priority for supercomputing centers and companies, sparking innovation to address the challenges of merging these technologies. The novelty of this work lies in its unique perspective, reflecting the collective insights of the Accelerated Data Analytics and Computing (ADAC) Institute, a global consortium of over 20 leading HPC centers. Recognizing the growing importance of QC, ADAC established a Quantum Computing Working Group in 2023 to foster collaboration and knowledge-sharing among its members. This paper synthesizes insights from the group’s collaborative efforts and incorporates findings from a member survey that captures shared experiences, ongoing projects, and strategic directions. By outlining the current landscape and challenges of QC integration into HPC ecosystems, this work offers HPC specialists practical and forward-looking guidance on the opportunities and implications of QC in computationally intensive endeavors.

Accelerated Data Analytics and↗
NASA NTRS1984

Long-term orbit prediction for the Venus Radar Mapper Mission using an averaging method

A set of singly averaged equations of motion are presented and applied to long-term orbit prediction of an orbiting spacecraft around a slowly rotating planet, using the Venus Radar Mapper Mission as an example. The equations of motion used are valid for all eccentricities less than one. The disturbing potentials used include nonsphericity of the Venus gravity field and third-body effects due to the sun. Recursive relationships are used in the expansion and evaluation of these potentials and their respective partial derivatives. Special care is taken to optimize computational efficiency. The averaging method is compared with high precision Cowell's method using a desktop microcomputer and shows computational saving of about two orders of magnitude.

Kwok, J. H.↗
NASA NTRS1985

A three-dimensional incompressible flow simulation method and its application to the Space Shuttle main engine. II Turbulent flow

An implicit finite difference code cast in general curvilinear coordinates is further developed for three-dimensional incompressible turbulent flows. The code is based on the method of pseudocompressibility and utilizes the Beam and Warming implicit approximate factorization algorithm to achieve computational efficiency. A multiple-zone method is further extended to include composite-grids to overcome the excessive computer memory required for solving turbulent flows in complex three-dimensional geometries. A simple turbulence model is proposed for internal flows. The code is being used for the Space Shuttle Main Engine (SSME) internal flow analyses.

Chang, J. L. C.↗
NASA NTRS1993

New techniques for reversible compression of multispectral data

While spatial correlations are adequately exploited by standard lossless image compression techniques, little success has been attained in exploiting spectral correlations when dealing with multispectral image data. In this paper, we present some new lossless image compression techniques that capture spectral correlations as well as spatial correlation in a simple and elegant manner. The schemes are based on the notion of a prediction tree, which defines a non-causal prediction model for an image. We present a backward adaptive technique and a forward adaptive technique. We then give a computationally efficient way of approximating the backward adaptive technique. The approximation gives good results and is extremely easy to compute. Simulation results show that for high spectral resolution images, significant savings can be made by using spectral correlations in addition to spatial correlations. Furthermore, the increase in complexity incurred in order to make these gains is minimal.

Memon, N. D.↗
NASA NTRS1976

Split Space-Marching Finite-Volume Method for Chemically Reacting Supersonic Flow

A space-marching finite-volume method employing a nonorthogonal coordinate system and using a split differencing scheme for calculating steady supersonic flow over aerodynamic shapes is presented. It is a second-order-accurate mixed explicit-implicit procedure that solves the inviscid adiabatic and nondiffusive equations for chemically reacting flow in integral conservation-law form. The relationship between the finite-volume and differential forms of the equations is examined and the relative merits of each discussed. The method admits initial Cauchy data situated on any arbitrary surface and integrates them forward along a general curvilinear coordinate, distorting and deforming the surface as it advances. The chemical kinetics term is split from the convective terms which are themselves dimensionally split, thereby freeing the fluid operators from the restricted step size imposed by the chemical reactions and increasing the computational efficiency. The accuracy of this splitting technique is analyzed, a sufficient stability criterion is established, a representative flow computation is discussed, and some comparisons are made with another method.

Rizzi, Arthur W.↗
NASA NTRS1990

GRID2D/3D: A computer program for generating grid systems in complex-shaped two- and three-dimensional spatial domains. Part 2: User's manual and program listing

An efficient computer program, called GRID2D/3D, was developed to generate single and composite grid systems within geometrically complex two- and three-dimensional (2- and 3-D) spatial domains that can deform with time. GRID2D/3D generates single grid systems by using algebraic grid generation methods based on transfinite interpolation in which the distribution of grid points within the spatial domain is controlled by stretching functions. All single grid systems generated by GRID2D/3D can have grid lines that are continuous and differentiable everywhere up to the second-order. Also, grid lines can intersect boundaries of the spatial domain orthogonally. GRID2D/3D generates composite grid systems by patching together two or more single grid systems. The patching can be discontinuous or continuous. For continuous composite grid systems, the grid lines are continuous and differentiable everywhere up to the second-order except at interfaces where different single grid systems meet. At interfaces where different single grid systems meet, the grid lines are only differentiable up to the first-order. For 2-D spatial domains, the boundary curves are described by using either cubic or tension spline interpolation. For 3-D spatial domains, the boundary surfaces are described by using either linear Coon's interpolation, bi-hyperbolic spline interpolation, or a new technique referred to as 3-D bi-directional Hermite interpolation. Since grid systems generated by algebraic methods can have grid lines that overlap one another, GRID2D/3D contains a graphics package for evaluating the grid systems generated. With the graphics package, the user can generate grid systems in an interactive manner with the grid generation part of GRID2D/3D. GRID2D/3D is written in FORTRAN 77 and can be run on any IBM PC, XT, or AT compatible computer. In order to use GRID2D/3D on workstations or mainframe computers, some minor modifications must be made in the graphics part of the program; no modifications are needed in the grid generation part of the program. The theory and method used in GRID2D/3D is described.

Bailey, R. T.↗
DOE OSTI2025

Benchmarking Density Functional Theory Methods for Efficient Calculations of a Strongly Correlated Li 1– x Ni 1– y O 2−δ System

Transition metal oxides (TMOs), such as LiNiO 2 , are promising candidates for energy storage and electronic devices due to their unique electronic properties, exceptional physical and chemical characteristics, and ability to adopt multiple oxidation states. However, accurately predicting their properties using mean-field density functional theory (DFT) is challenging due to the presence of strongly correlated d-electrons and the complex interplay between their structural, electronic, and magnetic responses. These challenges are further exacerbated by the need to model defects, surfaces, and interfaces, which require computationally efficient, large-scale simulations. To address these issues, we carry out a benchmark study on the Li 1–x NiO 2 system, evaluating the performance of several popular functionals. Our findings demonstrate that combining SCAN functional relaxation with single-step HSE calculations provides a practical and scalable computational strategy. This approach balances accuracy and efficiency, enabling high-throughput simulations of strongly correlated TMOs and improved predictive modeling capability of TMOs for practical applications.

25 ENERGY STORAGE↗
DOE OSTI2025

Theory and numerics of subspace approximation of eigenvalue problems

Large-scale eigenvalue problems arise in various fields of science and engineering and demand computationally efficient solutions. In this study, we investigate the subspace approximation for parametric linear eigenvalue problems, aiming to mitigate the computational burden associated with high-fidelity systems. Furthermore, we provide general error estimates under non-simple eigenvalue conditions, establishing some theoretical foundations for understanding the convergence behavior of subspace approximations. Numerical examples, including problems with one-dimensional to three-dimensional spatial domain and one-dimensional to two-dimensional parameter domain, are presented to demonstrate the efficacy of reduced basis method in handling parametric variations in boundary conditions and coefficient fields to achieve significant computational savings while maintaining high accuracy, making them promising tools for practical applications in large-scale eigenvalue computations.

Eigenvalue problems↗
DOE OSTI2024

Multi-level Monte Carlo methods in chemical applications with Lennard-Jones potentials and other landscapes with isolated singularities

We describe and compare outcomes of various Multi-Level Monte Carlo (MLMC) method variants, motivated by the potential of improved computational efficiency over rejection based Monte Carlo, which scales poorly with problem dimension. With an eye toward its application to computational chemical physics, we test MLMC's ability to sample trajectories on two problems — a familiar double-well potential, with known stationary distributions, and a Lennard-Jones solid potential (a Galton Board). By sampling Brownian motion trajectories, we are able to compute expectations of observable averages. These multi-basin potential energy problems capture the essence of the challenges with using MLMC, namely, maintaining correspondence of sample paths as time-resolution is varied. Addressing this challenge properly can lead to MLMC significantly outperforming standard Monte Carlo path sampling. We describe the essence of this problem and suggest strategies that circumvent diverging multilevel sample paths for an important class of problems. In the tests we also compare the computational cost of several, “adaptive,” variants of MLMC. Our results demonstrate that MLMC overcomes the collision, time scale limitation of the more familiar Brownian path MC samplers, and our implementation provides tunable error thresholds, making MLMC a promising candidate for application to larger and more complex molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Openpronghorn

OpenPronghorn is a simulation tool specifically tailored for modeling thermal-hydraulic phenomena in advanced nuclear reactors. It is built on the Multiphysics Object-Oriented Simulation Environment (MOOSE), an open-source platform that facilitates the development of high-performance scientific computing applications. OpenPronghorn solves the Navier-Stokes equations, which describe the conservation of mass, momentum, and energy in fluid flows, using the finite volume numerical method. The code supports a wide range of fluid flow conditions that are applicable to nuclear reactors, including incompressible and weakly compressible flows, as well as single-phase and multiphase flows. It is capable of modeling diverse flow regimes, including laminar and turbulent flows, using various turbulence models such as the standard k-epsilon models, the v2f model, and the mixing length model. For multiphase flows, OpenPronghorn employs a mixture a Eulerian modeling approach with mixture, drift-flux, and full Eulerian models, and includes open-sourced interfacial transfer correlations for drag, exchange, and heat transfer coming from the scientific literature. OpenPronghorn's modular design allows it to handle multiscale simulations, ranging from detailed Reynolds-Averaged Navier Stokes (RANS) simulations to coarse-mesh and lumped parameter models. This flexibility enables users to perform high-fidelity simulations of specific reactor components as well as system-level analyses of entire reactor circuits. The code can be coupled with other MOOSE-based tools using the MultiApp system, allowing for the transfer of coupling quantities such as mass flow rates, heat fluxes, and boundary conditions between different simulation scales. One of the main features of OpenPronghorn is the it includes built-in validation cases from the open-source scientific literature and supports the implementation of user-defined models and correlations through MOOSE's FunctorMaterial system. OpenPronghorn is designed to be computationally efficient, leveraging the SIMPLE projection method for large-scale problems, and can be run on high-performance computing systems to handle the extensive computational demands of detailed reactor simulations. Overall, OpenPronghorn is a versatile and robust tool that provides critical insights into the thermal-hydraulic behavior of advanced nuclear reactors, supporting the design, safety, and optimization of next-generation nuclear energy systems.

Retamales, Mauricio Eduardo Tano [Idaho National L↗
DOE OSTI2025

Analog Systems for Edge Optimization

Over the past decade, analog computing has the subject of substantial research interest providing a path toward improved computational efficiency in the post-Dennard era. Analog matrix vector multiplication (MVM) accelerators provide a popular approach given the ubiquity of MVM operations in numerous applications. However, historically analog computing systems can struggle with applications requiring high precision due to the inherent susceptibility of these systems to analog non-idealities. Therefore, prior work on analog systems has focused either on applications known to be tolerant of limited precision (e.g., neural network inference), or using expensive techniques to emulate high-precision using many analog MVM operations. In this work, we propose an alternative approach. Motivated by recent advances in inexact nonlinear solvers and optimizers, we explore the potential of co-designing optimization algorithms which can take full advantage of the fundamentally inexact analog MVM operations. To enable these co-designed algorithms we also develop a general mathematical theory of the precision and energy efficiency of analog operations, and a new system architecture for tightly-coupled analog and digital computation. Finally, we examine the applicability of analog computing to a wider class of symmetric positive definite systems and find potential in using analog operations as a sparse approximate inverse preconditioner. With these core innovations, this project provides a path toward effectively implementing optimization algorithms on power-constrained autonomous and semi-autonomous systems.

97 MATHEMATICS AND COMPUTING↗