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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Application-specific machine-learned interatomic potentials: exploring the trade-off between DFT convergence, MLIP expressivity, and computational cost

Machine-learned interatomic potentials (MLIPs) are revolutionizing computational materials science and chemistry by offering an efficient alternative to ab initio molecular dynamics (MD) simulations. However, fitting high-quality MLIPs remains a challenging, time-consuming, and computationally intensive task where numerous trade-offs have to be considered, e.g., How much and what kind of atomic configurations should be included in the training set? Which level of ab initio convergence should be used to generate the training set? Which loss function should be used for fitting the MLIP? Which machine learning architecture should be used to train the MLIP? The answers to these questions significantly impact both the computational cost of MLIP training and the accuracy and computational cost of subsequent MLIP MD simulations. In this study, we use a configurationally diverse beryllium dataset and quadratic spectral neighbor analysis potential. We demonstrate that joint optimization of energy versus force weights, training set selection strategies, and convergence settings of the ab initio reference simulations, as well as model complexity can lead to a significant reduction in the overall computational cost associated with training and evaluating MLIPs. This opens the door to computationally efficient generation of high-quality MLIPs for a range of applications which demand different accuracy versus training and evaluation cost trade-offs.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Using a small/low cost computer in an information center

Small/low cost computers are available with I/O capacities that make them suitable for SDI and retrospective searching on any of the many commercially available data bases. A small two-tape computer system is assumed, and an analysis of its run-time equations leads to a three-step search procedure. Run times and costs are shown as a function of file size, number of search terms, and input transmission rates. Actual examples verify that it is economically feasible for an information center to consider its own small, dedicated computer system.

Wilde, D. U.↗
NASA NTRS1989

A nearly-linear computational-cost scheme for the forward dynamics of an N-body pendulum

The dynamic equations of motion of an n-body pendulum with spherical joints are derived to be a mixed system of differential and algebraic equations (DAE's). The DAE's are kept in implicit form to save arithmetic and preserve the sparsity of the system and are solved by the robust implicit integration method. At each solution point, the predicted solution is corrected to its exact solution within given tolerance using Newton's iterative method. For each iteration, a linear system of the form J delta X = E has to be solved. The computational cost for solving this linear system directly by LU factorization is O(n exp 3), and it can be reduced significantly by exploring the structure of J. It is shown that by recognizing the recursive patterns and exploiting the sparsity of the system the multiplicative and additive computational costs for solving J delta X = E are O(n) and O(n exp 2), respectively. The formulation and solution method for an n-body pendulum is presented. The computational cost is shown to be nearly linearly proportional to the number of bodies.

Chou, Jack C. K.↗
DOE OSTI2022

Physically rigorous reduced-order flow models of fractured subsurface environments without explosive computational cost

Fractured media models comprise discontinuities of multiple lengths (e.g. fracture lengths and apertures, wellbore area) that fall into the relatively insignificant length scales spanning millimeter-scale fractures to centimeter-scale wellbores in comparison to the extensions of the field of interest, and challenge the conventional discretization methods imposing highly-fine meshing and formidably large numerical cost. By utilizing the recent developments in the finite element analysis of electromagnetics that allow to represent material properties on a hierarchical geometry, this project develops computational capabilities to model fluid flow, heat conduction, transport and induced polarization in large-scale geologic environments that possess geometrically-complex fractures and man-made infrastructures without explosive computational cost. The computational efficiency and robustness of this multi-physics modeling tool are demonstrated by considering various highly-realistic complex geologic environments that are common in many energy and national security related engineering problems.

42 ENGINEERING↗
NASA NTRS2023

Reduction in Computational Cost of Progressive Failure Analysis of Composite Structures

Designing aircraft structures requires efficient modeling approaches to iterate on multiple structural configurations to achieve an optimal design. Typically, damage tolerance is not considered at the design stage because of the high computational cost in its implementation within a finite element modeling approach. Therefore, analytical or empirical approaches are often used to size critical damage-tolerant structures once an optimal design is determined. In this study, the Progressive Release eXplicit Virtual Crack-Closure Technique (PRX-VCCT) is assessed for its capability to cost-effectively evaluate skin stringer separation of a blade-stiffened panel that is subjected to seven point bend loads. An initial verification study was performed to evaluate PRX VCCT to accurately simulate skin-stringer separation with respect to existing cohesive element approaches. Furthermore, the influence of element size, ranging from 0.10 in. to 0.40 in., on the total computational time using the PRX-VCCT is investigated. The results indicate that the PRX-VCCT can be used to accurately simulate skin stringer separation using large element lengths (0.40 in.). Additionally, a significant reduction in the computational time to simulate skin stringer separation is observed using the PRX-VCCT. Large-scale progressive damage analysis using PRX-VCCT can be implemented early in the design cycle of composite structures without requiring a global-to-local modeling approach.

Composites↗
NASA NTRS1982

The Ruggedized STD Bus Microcomputer - A low cost computer suitable for Space Shuttle experiments

Previous space flight computers have been costly in terms of both hardware and software. The Ruggedized STD Bus Microcomputer is based on the commercial Mostek/Pro-Log STD Bus. Ruggedized PC cards can be based on commercial cards from more than 60 manufacturers, reducing hardware cost and design time. Software costs are minimized by using standard 8-bit microprocessors and by debugging code using commercial versions of the ruggedized flight boards while the flight hardware is being fabricated.

Budney, T. J.↗
DOE OSTI2021

A Study on Computational Cost Reduction of Simulations of Phase-Change Material (PCM) Embedded Heat Exchangers

Thermal storage can be implemented using Phase-Change Materials (PCM), which absorb significant latent heat with a relatively small temperature change. PCM phase-change processes are transient and are driven by thermal diffusion and natural convection – the latter, especially for melting process. Modeling and simulation of PCM heat exchangers (HX’s) is typically computationally intensive due to the relatively complex time-dependent physics. Most of the PCM modeling work in the literature uses high-order modeling tools such as Computational Fluid Dynamics (CFD) and Lattice-Boltzmann Method (LBM). For design purposes, the existing PCM modeling approaches are not practical, limiting researchers in their ability to investigate new ideas and different PCM’s with faster turnarounds. This paper presents a study investigating the reduction of computational cost of PCM embedded HX’s CFD models by evaluating the feasibility of spatial reduction without losing accuracy. The analysis consists of comparing full and partial domain under full melting conditions. The subject of this study is a single straight tube with circular transverse fins in the vertical orientation, using PCM’s with 35oC nominal melting temperature. Different tube and fin dimensions are investigated. Results indicate that the reduced domain reproduces - in half the run time - the same behavior as the full domain since the buoyancy effects are localized and patterned. The outputs from the partial domain simulation were used to build a non-general correlation for the PCM heat transfer characteristics and demonstrated how it can be implemented in a Finite Control Volume Reduced Order Model (ROM). The ROM can accurately reproduce the CFD simulations at 4 to 5 orders of magnitude faster.

25 ENERGY STORAGE↗
DOE OSTI2023

Right band gaps for the right reason at low computational cost with a meta-GGA

In density functional theory, traditional explicit density functionals such as the local density approximation and generalized gradient approximations cannot accurately predict the band gap of solids for a fundamental reason: They lack the exchange-correlation derivative discontinuity. By comparing Kohn-Sham and generalized Kohn-Sham calculations, we here show that the nonempirical meta-generalized-gradient-approximation (meta-GGA) TASK from Aschebrock and Kümmel [Phys. Rev. Res. 1, 033082 (2019)] predicts the right gaps for the right reason, i.e., as a combination of a proper Kohn-Sham gap and a substantial derivative discontinuity contribution. For many materials from small-gap semiconductors to large-gap insulators, the proper band gap is thus obtained. Here we further study a group of metal-halide perovskites for which the band gap is notoriously hard to predict. For these materials, TASK yields band gaps very similar to the nonlocal screened hybrid Heyd-Scuseria-Ernzerhof functional, yet at a fraction of the hybrid functional’s computational cost. We discuss the influence of correlation functionals, and open questions in the comparison of calculated band gaps with experimental ones.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Computing Costs, Quantities, And Yields Of PROM's

Procedure and computer program devised for use in cost-effective estimation of quantities of programmable read-only memories (PROM's) bought for use in subsequent iterative attempts to program them as part of development project.

Bromberick, Charles L.↗
NASA NTRSDate not supplied

Convolution-Based Numerical Solutions of Transient Temperature Fields during Powder Bed Fusion Additive Manufacturing: Theory, Accuracy, and Computational Cost

Powder bed fusion (PBF) additive manufacturing has found numerous applications in the aerospace domain. However, components fabricated via PBF have a complex time-temperature history that significantly impacts subsequent mechanical performance. This study examines convolution-based numerical solutions of transient temperature fields that support simulations involving arbitrary beam shapes and paths during PBF. The convolutional approach is verified through comparisons with analytical solutions of the temperature field. The computational speed and accuracy of the method are assessed through comparisons with other explicit and implicit numerical techniques. In addition, the straightforward translation of the approach from a CPU to a GPU implementation and the resultant performance improvement are presented. The role of the technique in predicting microstructure evolution during PBF (for a greater process-structure-property-performance framework) is also demonstrated. This work supports the development of computational materials methods for understanding and controlling the time-temperature history during PBF.

powder bed fusion↗
DOE OSTI2024

Simultaneously improving accuracy and computational cost under parametric constraints in materials property prediction tasks

Abstract Modern data mining techniques using machine learning (ML) and deep learning (DL) algorithms have been shown to excel in the regression-based task of materials property prediction using various materials representations. In an attempt to improve the predictive performance of the deep neural network model, researchers have tried to add more layers as well as develop new architectural components to create sophisticated and deep neural network models that can aid in the training process and improve the predictive ability of the final model. However, usually, these modifications require a lot of computational resources, thereby further increasing the already large model training time, which is often not feasible, thereby limiting usage for most researchers. In this paper, we study and propose a deep neural network framework for regression-based problems comprising of fully connected layers that can work with any numerical vector-based materials representations as model input. We present a novel deep regression neural network, iBRNet, with branched skip connections and multiple schedulers, which can reduce the number of parameters used to construct the model, improve the accuracy, and decrease the training time of the predictive model. We perform the model training using composition-based numerical vectors representing the elemental fractions of the respective materials and compare their performance against other traditional ML and several known DL architectures. Using multiple datasets with varying data sizes for training and testing, We show that the proposed iBRNet models outperform the state-of-the-art ML and DL models for all data sizes. We also show that the branched structure and usage of multiple schedulers lead to fewer parameters and faster model training time with better convergence than other neural networks. Scientific contribution: The combination of multiple callback functions in deep neural networks minimizes training time and maximizes accuracy in a controlled computational environment with parametric constraints for the task of materials property prediction.

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

Increased Fidelity and Associated Computational cost of Detailed Integral Experiment Benchmarks [Slides]

It does not seem like the system is significantly more sensitive to diameters of components near the center of the core. Intuitively it is, but was not detectable with simulations run to a Monte Carlo k eff uncertainty of 0.00002. The system is more sensitive to heights of components near the center of the core. Most (if not all) Zeus style benchmarks have perturbed core component heights individually.

42 ENGINEERING↗
NASA NTRS1975

Low cost computer subsystem for the Solar Electric Propulsion Stage (SEPS)

The Solar Electric Propulsion Stage (SEPS) subsystem which consists of the computer, custom input/output (I/O) unit, and tape recorder for mass storage of telemetry data was studied. Computer software and interface requirements were developed along with computer and I/O unit design parameters. Redundancy implementation was emphasized. Reliability analysis was performed for the complete command computer sybsystem. A SEPS fault tolerant memory breadboard was constructed and its operation demonstrated.

Source record↗
NASA NTRS1976

On the computational cost of approximating and recognizing noise-perturbed straight lines and quadratic arcs in the plane

Recognition of underlying straight lines and quadratic arcs in line drawings, and approximation of very noisy data by such line/curve segments, is addressed as a subproblem of the more general problem of optimum recognition of complicated line/curve drawings. Some specific algorithms are presented with extensions and interpretations for more complicated applications, and a data generation model is developed for the problem. Data are generated as a perturbation of a single underlying straight line or an elliptic or hyperbolic arc. Recursive estimation techniques, minimization of central processing unit time, decision making with controlled error probabilities, and modeling and recognition of pictures consisting of noisy curves are dealt with. Applications envisaged include: picture data compression, contour line representation in maps, intelligent data searches, and ballistic missile decoy tracking.

Cooper, D. B.↗
NASA NTRS1989

High resolution flow field prediction for tail rotor aeroacoustics

The prediction of tail rotor noise due to the impingement of the main rotor wake poses a significant challenge to current analysis methods in rotorcraft aeroacoustics. This paper describes the development of a new treatment of the tail rotor aerodynamic environment that permits highly accurate resolution of the incident flow field with modest computational effort relative to alternative models. The new approach incorporates an advanced full-span free wake model of the main rotor in a scheme which reconstructs high-resolution flow solutions from preliminary, computationally inexpensive simulations with coarse resolution. The heart of the approach is a novel method for using local velocity correction terms to capture the steep velocity gradients characteristic of the vortex-dominated incident flow. Sample calculations have been undertaken to examine the principal types of interactions between the tail rotor and the main rotor wake and to examine the performance of the new method. The results of these sample problems confirm the success of this approach in capturing the high-resolution flows necessary for analysis of rotor-wake/rotor interactions with dramatically reduced computational cost. Computations of radiated sound are also carried out that explore the role of various portions of the main rotor wake in generating tail rotor noise.

Quackenbush, Todd R.↗