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Results for “accelerated computing”

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 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes

Hydrogen bonded electrolytes that exhibit accelerated proton transport via sequential reactive hops have drawn interest for their promise in clean energy applications. Molecular dynamics simulations of these electrolytes offer the opportunity to uncover microscopic mechanistic details that could be used to design and tune the properties of candidate electrolyte technologies. However, accurately modeling the proton transfer reactions and transport properties that give rise to high charge conductivites in these electrolytes proves computationally challenging because of the need to perform lengthy condensed phase simulations, treating both the electronic and nuclear degrees of freedom quantum mechanically. In this paper, we demonstrate that such a modeling task can be efficiently achieved with the use of density functional theory (DFT)-trained machine learning potentials (MLP) to accelerate path integral molecular dynamics (PIMD) simulations. We highlight the practical utility of this approach by using it to benchmark how closely PIMD simulations employing different DFT exchange–correlation functionals reproduce the composition-dependent densities, diffusion coefficients, and electrical conductivities of mixtures consisting of imidazole and levulinic acid. Even with the speedup afforded by our MLPs, PIMD simulations remain quite expensive. Furthermore, in order to render PIMD more computationally tractable, we introduce and benchmark the accuracy of a ring polymer contraction approach that leverages a computationally efficient short-range MLP to accelerate our PIMD simulations by an additional factor of four.

Chemical bonding↗
DOE OSTI2025

Accelerating resonant spectroscopy simulations using multishifted biconjugate gradient

Resonant spectroscopies, which involve intermediate states with finite lifetimes, provide important insights into collective excitations in quantum materials that are otherwise inaccessible. However, theoretical understanding in this area is often limited by the numerical challenges of solving Kramers-Heisenberg-type response functions for large-scale systems. To address this, we introduce a multishifted biconjugate gradient algorithm that exploits the shared structure of Krylov subspaces across spectra with varying incident energies, effectively reducing the computational complexity to that of linear spectroscopies. Both mathematical proofs and numerical benchmarks confirm that this algorithm substantially accelerates spectral simulations, achieving constant complexity independent of the number of incident energies, while ensuring accuracy and stability. This development provides a scalable, versatile framework for simulating advanced spectroscopies in quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1986

Pseudo-prototyping of aerospace mechanical dynamic systems with a generalized computer program

The ADAMS computer program for automated analysis of mechanisms and machines is described. The program automatically formulates mathematical models for prototype or existing mechanisms with the minimum necessary physical and geometric data. The model can then be analyzed in various modes of analysis. The outputs (displacements, velocities, acceleration and forces) can be produced in tabular and graphical (plots, wire frame graphics) form. The application of this computer program to simulating satellite docking maneuvers is illustrated.

Sohoni, Vikram N.↗
DOE OSTI2023

Virtual Engineering of Low-Temperature Conversion

In this work, we present the development of an overarching software framework and supporting multiphysics models to simulate the end-to-end process of biomass conversion. This virtual engineering (VE) software is designed with the goal of accelerating research and development and reducing risk for market-relevant biomass conversion processes. We currently support multiple models, computing paradigms, and fidelities representing the steps of feedstock pretreatment, enzymatic hydrolysis, and bioconversion. Although this VE approach was developed to support a biomass workflow, we have designed each component in a way that allows us to easily support new domains, unit models, and feedstocks. We begin by presenting the user-facing aspects of the VE software and highlight how simulated elements are defined and linked by VE functions. We then present an overview of the high-fidelity computational fluid dynamics (CFD) models developed to support our target domain before segueing into our efforts to develop accurate and fast surrogate models, capturing the salient outcomes from the CFD simulations in a significantly less computationally demanding manner. We then present how VE calculations interface with a commercial techno-economic analysis software, Aspen Plus. We conclude by presenting VE case studies that leverage these methods and discuss how our methods can be extended to support a wide variety of accelerated biofuel commercialization pathways in the future.

biofuel↗
NASA NTRS1993

Experience in using SIMD and MIMD parallelism for computational fluid dynamics

One of the key objectives of the Applied Research Branch in the Numerical Aerodynamic Simulation (NAS) Systems Division at NASA Ames Research Center is the accelerated introduction of highly parallel machines into a fully operational environment. In this report we summarize some of the experiences with the parallel testbed machines at the NAS Applied Research Branch. We discuss the performance results obtained from the implementation of two computational fluid dynamics (CFD) applications, an unstructured grid solver and a particle simulation, on the Connection Machine CM-2 and the Intel iPSC/860.

Simon, Horst D.↗
DOE OSTI2022

Oxidation Behavior and Property Degradation of Nuclear Graphites

During its multidecade operation in the core of nuclear reactors, graphite components are subjected to aggressive and continuous exposure to a high field of ionizing and neutron irradiation, high temperature, and various types of present and postulated chemical attacks. High density, high crystallinity polygranular synthetic graphite is unique among other materials for its extraordinary capacity of resisting and adapting to the aggression inflicted by high temperature, high energy neutron bombardment and ionizing gamma radiation. But, as a carbonaceous material, even though of very high purity, graphite is reactive towards common oxidizing agents: oxygen, carbon dioxide, water. Safe operation of HTGRs relies, among other aspects, on engineered safeguard systems for efficient and continuous protection of graphite components against oxidation. Graphite oxidation behavior was, and continues to be, an important direction of theoretical and experimental research, engineering analyses, models and simulations, and design and safety regulations. The avalanche of publications, reports, experimental data, computer codes, and regulatory documents related to oxidation behavior of nuclear graphite is now accelerating to new levels, prompted by the increased interest for nuclear energy as a clean, carbon-free energy source. Even though public’s perception of nuclear energy advantages may still be influenced by the memories of past accidents of nuclear reactors from generations II and III, the community of informed scientists and engineers, regulators and statemen knows that generation IV of nuclear reactors is designed at very high safety standards, doubled by great advances of scientific knowledge and technological progress. One of routes of these recent advances is directed at better understanding of graphite oxidation behavior, its relationship with graphite manufacturing and microstructural properties, along with the effects of various environmental factors and process variables. Together, the recent progress in manufacturing, properties characterization, and modeling of intricated physical and chemical processes that concur to the oxidation behavior led to development of powerful simulation codes able to analyze various scenarios of normal operation and hypothetical off-normal events, and thus to clearly specify the allowable parameters envelopes for the designers, constructors, and operators of current and future modular HTGRs. This review begins with an introduction on manufacturing methods, structure, and properties of nuclear graphite, including basic requirements that this specialty graphite type must satisfy for nuclear use. It continues with a chapter on environmental effects on nuclear graphite, where emphasis is placed less on irradiation and much more on oxidation phenomena, their safety implications, and the basic traits of chronic and acute oxidation by air (oxygen) and water (humidity, steam). Particular attention is placed on the three graphite grades of interest for this document (IG-110, NBG-18, PCEA). A chapter on properties degradation induced by oxidation follows, with focus on density, dimensional, and mechanical properties changes. The next chapter is intended as a brief review of various approaches used for modeling of graphite oxidation behavior. It summarizes the progress of oxidation models, from the early attempts to complex computational approaches interfaced with specialized computer codes designed for nuclear reactor simulations. Last, a list is presented of knowledge gaps where more research is needed. A short summary concludes the review.

36 MATERIALS SCIENCE↗
NASA NTRS1981

Determination of crash test pulses and their application to aircraft seat analysis

Deceleration time histories (crash pulses) from a series of twelve light aircraft crash tests conducted at NASA Langley Research Center (LaRC) were analyzed to provide data for seat and airframe design for crashworthiness. Two vertical drop tests at 12.8 m/s (42 ft/s) and 36 G peak deceleration (simulating one of the vertical light aircraft crash pulses) were made using an energy absorbing light aircraft seat prototype. Vertical pelvis acceleration measured in a 50 percentile dummy in the energy absorbing seat were found to be 45% lower than those obtained from the same dummy in a typical light aircraft seat. A hybrid mathematical seat-occupant model was developed using the DYCAST nonlinear finite element computer code and was used to analyze a vertical drop test of the energy absorbing seat. Seat and occupant accelerations predicted by the DYCAST model compared quite favorably with experimental values.

Alfaro-Bou, E.↗
DOE OSTI2023

Development of experimental and computational frameworks to predict subcooled flow boiling in the LANL Isotope Production Facility

Cooling is crucial to maintain the integrity of target systems in isotope production facilities. At Los Alamos National Laboratory (LANL)’s Isotope Production Facility (IPF), multiple encapsulated targets are stacked and irradiated in tandem with a 100 MeV, ~250μA proton beam. To facilitate effective heat removal, these stacked targets are separated and cooled via a series of water channels. At these beam currents, this high-energy proton beam heats the target system, likely initiating subcooled flow boiling in the cooling channels. However, in-beam monitoring of the IPF target system is not possible due to the extreme radiation environment, and the necessarily significant shielding. To better understand high-power target performance, we developed ex-situ experimental and computational frameworks to predict the behavior of subcooled flow boiling at IPF. Subcooled flow boiling experiments on Inconel 625 samples under IPF conditions (2 bar pressure, 10 GPM flow rate (i.e., 2249 kg/m 2 /s), 85 K subcooling) revealed that IPF's average operating power is at the early stage of boiling with a heat transfer coefficient of 48,000 W/m 2 /s. The proposed modeling framework enables us to predict a complete boiling curve, i.e., single-phase heat transfer, onset of nucleate boiling, two-phase heat transfer, and critical heat flux (CHF), with specification of input boiling parameters up to intermediate heat flux levels. The estimated CHF under IPF conditions is 5.2 MW/m 2 . Experimental data under reduced conditions (2 bar pressure, 1.5 GPM flow rate (i.e., 337 kg/m 2 /s), 45 K subcooling) served as validation cases for the computational modeling. This computational model can be further extended to more complicated systems replicating the real IPF configuration, for instance, to study void distribution as a function of the incident proton beam profile and coolant velocity profile of multiple cooling channels. Finally, the proposed experimental and computational frameworks provide a means to better understand cooling systems in the isotope production facilities at different accelerators, where in-beam monitoring of the cooling process is not available.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2025

D–MOPH–25: diverse MOF–molecule pairs for Henry’s constants prediction

Computational methods like grand-canonical Monte Carlo simulations and machine learning (ML) have accelerated metal–organic frameworks (MOF) exploration but are typically limited to a narrow range of adsorbates due to data availability and force field constraints. In this study, we introduce a dataset of diverse MOF–molecule pairs for Henry’s constant prediction, D–MOPH–25, which systematically explores a diverse chemical space by combining 113 molecular adsorbates with over 5000 MOF structures through an active learning process. D–MOPH–25 constitutes the most diverse adsorbate dataset used in any ML study of molecular adsorption in MOFs to date. Our workflow builds a benchmark for predicting Henry’s constants at 300 K, leveraging conformal prediction for uncertainty quantification. Assessment through Shannon entropy and uniform manifold approximation and projection confirms the comprehensiveness of D–MOPH–25 while highlighting the importance of robust classification to filter out unphysical data points in regression tasks. Although future enhancements in model architecture and sampling criteria could improve predictive performance, our dataset already spans the target space using only 2.31% of total possibilities. This comprehensive dataset facilitates assessment of model generalizability across adsorbate species and can establish a foundation for high-throughput MOF screening and ML-driven separation processes.

active learning↗
DOE OSTI2024

Geant4 Introduction and Applications Workshop

This workshop talk overviews "Introduction to Geant4 simulation toolkit" which is consist of 1) Geant4 physics coverage, 2) Connecting to external physics engines such as Penelope and FLUKA and 3) Prospect toward heterogeneous computing with GPUs.

43 PARTICLE ACCELERATORS↗
NASA NTRS1993

Development of iterative techniques for the solution of unsteady compressible viscous flows

During the past two decades, there has been significant progress in the field of numerical simulation of unsteady compressible viscous flows. At present, a variety of solution techniques exist such as the transonic small disturbance analyses (TSD), transonic full potential equation-based methods, unsteady Euler solvers, and unsteady Navier-Stokes solvers. These advances have been made possible by developments in three areas: (1) improved numerical algorithms; (2) automation of body-fitted grid generation schemes; and (3) advanced computer architectures with vector processing and massively parallel processing features. In this work, the GMRES scheme has been considered as a candidate for acceleration of a Newton iteration time marching scheme for unsteady 2-D and 3-D compressible viscous flow calculation; from preliminary calculations, this will provide up to a 65 percent reduction in the computer time requirements over the existing class of explicit and implicit time marching schemes. The proposed method has ben tested on structured grids, but is flexible enough for extension to unstructured grids. The described scheme has been tested only on the current generation of vector processor architecture of the Cray Y/MP class, but should be suitable for adaptation to massively parallel machines.

Hixon, Duane↗
DOE OSTI2024

A Cellular Automaton Simulation for Predicting Phase Evolution in Solid-State Reactions

New computational tools for solid-state synthesis recipe design are needed in order to accelerate the experimental realization of novel functional materials proposed by high-throughput materials discovery workflows. This work contributes a cellular automaton simulation framework for predicting the time-dependent evolution of intermediate and product phases during solid-state reactions as a function of precursor choice and amount, reaction atmosphere, and heating profile. The simulation captures the effects of reactant particle spatial distribution, particle melting, and reaction atmosphere. Reaction rates based on rudimentary kinetics are estimated using density functional theory data from the Materials Project and machine learning estimators for the melting point and the vibrational entropy component of the Gibbs free energy. The resulting simulation framework allows for the prediction of the likely outcome of a reaction recipe before any experiments are performed. We analyze five experimental solid-state recipes for BaTiO 3 , CaZrN 2 , and YMnO 3 found in the literature to illustrate the performance of the model in capturing reaction selectivity and reaction pathways as a function of temperature and precursor choice. This simulation framework offers an easier way to optimize existing recipes, aid in the identification of intermediates, and design effective recipes for yet unrealized inorganic solids in silico .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Blueprint for DOE Quantum Supercomputing: Ensuring U.S. Leadership in the Quantum Decade

Quantum computing stands at the threshold of a transformative decade, where the field will evolve from small-scale demonstrations toward practical scientific computing at scale. This Blueprint identifies fault-tolerant quantum computers (FTQCs) as a viable, scalable, and broadly applicable path to achieving “quantum scientific utility,” defined as solving scientifically valuable problems beyond the reach of conventional, classical computers. This capability is expected to show scientific demonstrations in the late 2020s and to mature in the early-to-mid 2030s. This Blueprint outlines a strategy to prepare the U.S. Department of Energy (DOE) for FTQCs and their integration into the U.S. national scientific computing infrastructure. Its purpose is to identify the steps, milestones, and research directions necessary for DOE to enable initial deployment of FTQCs in 2028 as a scientific tool for the nation and mature this capability into the 2030s. DOE has a long history of supporting quantum information science and technology, contributing significantly to research advancements, training a quantum-ready workforce, and providing access to early small-scale quantum hardware. Given recent demonstrations of logical operations on error-corrected logical qubits and the advancement of commercial hardware roadmaps, DOE should begin preparations for large-scale, fault-tolerant quantum computing deployment for DOE science missions. This Blueprint proposes that DOE focus on (1) deploying first-generation scientifically relevant quantum computers with at least 100 logical qubits and performing at least 10,000 to 100,000 hard logical operations in scientifically relevant calculations; (2) developing essential FTQC programming competencies, system software, and facility readiness; and (3) investing in cutting edge focused R&D that fosters breakthroughs in scientific applications, algorithms, and logical architectures needed to accelerate the advent of scientific utility. This effort will position DOE to transition to larger systems: production-scale quantum computers that comprise 1,000 to 10,000 logical qubits, perform 1 to 10 billion hard logical operations, and execute scientifically useful computations at scale. Achieving these goals will require DOE facilities to evolve with urgency to support scientific campaigns that integrate quantum and classical computing resources into efficient workflows, novel software and firmware environments for compiling and routing quantum programs on FTQC machines, and suitable infrastructure for quantum hardware. It will also require further development and optimization of scientific applications from the fields of materials science, quantum chemistry, and high-energy and nuclear physics. The Blueprint calls for transformative R&D and collective action to accelerate the advent of scientific quantum utility and bring it within reach by 2028.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1984

An Automated Stall-Speed Warning System

The NASA Dryden Flight Research Facility embarked upon a project with the United States Army Aviation Engineering Flight Activity (USAAEFA) to develop and test a stall-speed warning system. NASA designed and built an automated stall-speed warning system which presents both airspeed and stall speed to the pilot. The airspeed and stall speed are computed in real time by monitoring the basic aerodynamic parameters {dynamic pressure, horizontal and vertical accelerations, and pressure altitude) and other parameters (elevator and flap positions, engine torques, and fuel flow). In addition, an aural warning at predetermined stall margins is presented to the pilot through a voice synthesizer. Once the system was designed and installed in the aircraft, a flight-test program of less than 20 hr was anticipated to determine the stall-speed software coefficients. These coefficients would then be inserted in the system's software and then test flown over a period of about 10 hr for the purposes of evaluation.

Pilot↗
NASA NTRS1983

An Automated Stall-Speed Warning System

The NASA Dryden Flight Research Facility embarked upon a project with the United States Army Aviation Engineering Flight Activity (USAAEFA) to develop and test a stall-speed warning system. NASA designed and built an automated stall-speed warning system which presents both airspeed and stall speed to the pilot. The airspeed and stall speed are computed in real time by monitoring the basic aerodynamic parameters (dynamic pressure, horizontal and vertical accelerations, and pressure altitude) and other parameters (elevator and flap positions, engine torques, and fuel flow). In addition, an aural warning at predetermined stall margins is presented to the pilot through a voice synthesizer. Once the system was designed and installed in the aircraft, a flight-test program of less than 20 hr was anticipated to determine the stall-speed software coefficients. These coefficients would then be inserted in the system's software and then test flown over a period of about 10 hr for the purposes of evaluation.

Dynamic Pressure↗
DOE OSTI2023

Accelerating network layouts using graph neural networks

Graph layout algorithms used in network visualization represent the first and the most widely used tool to unveil the inner structure and the behavior of complex networks. Current network visualization software relies on the force-directed layout (FDL) algorithm, whose high computational complexity makes the visualization of large real networks computationally prohibitive and traps large graphs into high energy configurations, resulting in hard-to-interpret “hairball” layouts. Here we use Graph Neural Networks (GNN) to accelerate FDL, showing that deep learning can address both limitations of FDL: it offers a 10 to 100 fold improvement in speed while also yielding layouts which are more informative. We analytically derive the speedup offered by GNN, relating it to the number of outliers in the eigenspectrum of the adjacency matrix, predicting that GNNs are particularly effective for networks with communities and local regularities. Finally, we use GNN to generate a three-dimensional layout of the Internet, and introduce additional measures to assess the layout quality and its interpretability, exploring the algorithm’s ability to separate communities and the link-length distribution. The novel use of deep neural networks can help accelerate other network-based optimization problems as well, with applications from reaction-diffusion systems to epidemics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A Quench Detection and Monitoring System for Superconducting Magnets at Fermilab

A quench detection system was developed for protecting and monitoring the superconducting solenoids for the Muon-to-Electron Conversion Experiment (Mu2e) at Fermilab. The quench system was designed for a high level of dependability and long-term continuous operation. It is based on three tiers: Tier-I, FPGA-based Digital Quench Detection (DQD); Tier-II, Analog Quench Detection (AQD); and Tier-3, the quench controls and data management system. The Tier-I and Tier-II are completely independent and fully redundant systems. The Tier-3 system is based on National Instruments (NI) C-RIO and provides the user interface for quench controls and data management. It is independent from Tiers I & II. The DQD provides both quench detection and quench characterization (monitoring) capability. Both DQD and AQD have built-in high voltage isolation and user programmable gains and attenuations. The DQD and AQD also includes user configured current dependent thresholding and validation times. A 1 st article of the three-tier system was fully implemented on the new Fermilab magnet test stand for the HL-LHC Accelerator Up-grade Project (AUP). It successfully provided quench protection and monitoring (QPM) for a cold superconducting bus test in November 2020. The Mu2e quench detection design has since been implemented for production testing of the AUP magnets. A detailed description of the system along with results from the AUP superconducting bus test will be presented.

monitoring↗
DOE OSTI2025

Understanding and Estimating Error Propagation in Neural Networks for Scientific Data Analysis

Neural networks are increasingly integrated into scientific discovery, where input data reduction and model quantization play a key role in accelerating inference. However, understanding and mitigating the impact of these techniques on output error is critical for ensuring reliable results, particularly in tasks demanding high numerical precision. This paper introduces a comprehensive framework for optimizing neural network inference in scientific computing by combining data reduction and weight quantization while maintaining error-controlled outcomes. We develop theoretical analyses to bound error propagation under these reductions and propose a framework that balances computational performance with error constraints. Evaluation on real-world learning-based combustion simulations and satellite image classification demonstrates that our derived error bounds accurately predict observed errors while enabling significant computational speedup under our framework. This work highlights the potential for further leveraging advancements in modern lossy compression algorithms and hardware accelerators that support lower-precision formats.

He, Weiming [New Jersey Institute of Technology]↗