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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 OSTI2025

Record acceleration of the two-dimensional Ising model using a high-performance wafer-scale engine

The versatility and wide-ranging applicability of the Ising model, originally introduced to study phase transitions in magnetic materials, have made it a cornerstone in statistical physics and a valuable tool for evaluating the performance of emerging computer hardware. Here, we present a novel implementation of the two-dimensional Ising model on Cerebras Wafer-Scale Engine (WSE) – a revolutionary processor that is opening new frontiers in computing. In our deployment of the checkerboard algorithm, we optimized the Ising model to take advantage of the unique WSE architecture. Specifically, we employed a compressed bit representation storing 16 spins on each int16 word, and efficiently distributed the spins over the processing units enabling seamless weak scaling and limiting communications to only immediate neighboring units. Our implementation can handle up to 754 simulations in parallel, achieving an aggregate of over 61.8 trillion flip attempts per second for Ising models with up to 200 million spins. This represents a gain of up to 148 times over previously reported single-devices with a highly optimized implementation on NVIDIA V100 and up to 88 times in productivity compared to NVIDIA H100. Our findings highlight the significant potential of the WSE in scientific computing, particularly in the field of materials modeling.

Ising model↗
DOE OSTI2020

An accelerated approach to inline non-LTE modeling

A goal across many physics and engineering disciplines is to use radiation-hydrodynamics codes to accurately simulate systems that are expected to deviate from local thermodynamic equilibrium (LTE), such as laser-driven hohlraums, stellar coronae, and supernova ejecta. The computational expense of traditional non-LTE (NLTE) opacity calculations can dominate the cost of simulating these systems and render NLTE physics untenable in most cases. In this paper, we present a new parallel implementation for NLTE opacity calculations that employs advanced load balancing, vectorization, and memory management to significantly reduce the computational costs of these calculations. Using the radiation-hydrodynamics code xRAGE , we demonstrate this new implementation on three test problems and present order-of-magnitude speed improvements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Direct Deoxygenation of Phenol over Fe-Based Bimetallic Surfaces Using On-the-Fly Surrogate Models

We present an accelerated nudged elastic band (NEB) study of phenol direct deoxygenation (DDO) on Fe-based bimetallic surfaces using a recently developed Gaussian process regression (GPR) calculator. Our test calculations demonstrate that the GPR calculator achieves up to 3 times speedup compared to conventional density functional theory calculations while maintaining high accuracy, with energy barrier errors below 0.015 eV. Using GPR-NEB, we systematically examine the DDO mechanism on pure Fe(110) and surfaces modified with Co and Ni in both top and subsurface layers. Our results show that subsurface Co and Ni substitutions preserve favorable thermodynamics and kinetics for both C–O bond cleavage and C–H bond formation, comparable to those on the pure Fe(110) surface. In contrast, top-layer substitutions generally increase the C–O bond cleavage barrier, render the step endothermic, and result in significantly higher reverse reaction rates, making DDO unfavorable on these surfaces. This work demonstrates the effectiveness of GRR-accelerated transition state searches for complex surface reactions and provides insights into rational design of bimetallic catalysts for selective deoxygenation.

Aromatic compounds↗
NASA NTRS1999

Gravitational Acceleration Effects on Macrosegregation: Experiment and Computational Modeling

Experiments were performed under terrestrial gravity (1g) and during parabolic flights (10-2 g) to study the solidification and macrosegregation patterns of Al-Cu alloys. Alloys having 2% and 5% Cu were solidified against a chill at two different cooling rates. Microscopic and Electron Microprobe characterization was used to produce microstructural and macrosegregation maps. In all cases positive segregation occurred next to the chill because shrinkage flow, as expected. This positive segregation was higher in the low-g samples, apparently because of the higher heat transfer coefficient. A 2-D computational model was used to explain the experimental results. The continuum formulation was employed to describe the macroscopic transports of mass, energy, and momentum, associated with the solidification phenomena, for a two-phase system. The model considers that liquid flow is driven by thermal and solutal buoyancy, and by solidification shrinkage. The solidification event was divided into two stages. In the first one, the liquid containing freely moving equiaxed grains was described through the relative viscosity concept. In the second stage, when a fixed dendritic network was formed after dendritic coherency, the mushy zone was treated as a porous medium. The macrosegregation maps and the cooling curves obtained during experiments were used for validation of the solidification and segregation model. The model can explain the solidification and macrosegregation patterns and the differences between low- and high-gravity results.

Leon-Torres, J.↗
NASA NTRS1998

A Plasma Drag Hypervelocity Particle Accelerator (HYPER)

Current debris models are able to predict the growth of the space debris problem and suggest that spacecraft must employ armor or bumper shields for some orbital altitudes now and that the problem will become worse as a function of time. The practical upper limit to the velocity distribution is on the order of 40 km/s and is associated with the natural environment. The velocity distribution of the man-made component peaks at 9-10 km/s with maximum velocity in the 14-16 km/s range. Experience in space has verified that the "high probability of impact" particles are in the microgram to milligram range. These particles can have very significant effects on coatings, insulators, and thin metallic layers. The surface of thick materials becomes pitted and the local debris component is enhanced by ejecta from the impact events. In this paper, the HYPER facility is described which produces a reasonable simulation of the man-made space debris spectrum in a controlled environment. The facility capability is discussed in terms of drive geometry, energetics, velocity distribution, diagnostics, and projectile/debris loading. The facility has been used to study impact phenomena on Space Station Freedom's solar array structure, the calibration of space debris collectors, other solar array materials, potential structural materials for use in space, electrical breakdown in the space environment, and as a means of clarifying or duplicating the impact phenomena on surfaces which have been exposed in space.

Best, Steve R.↗
NASA NTRS2011

Acceleration of the KINETICS Integrated Dynamical/Chemical Computational Model Using MPI

Understanding the evolution of a planet's atmosphere not only provides a better theoretical understanding of planetary physics and the formation of planets, but also grants useful insight into Earth's own atmosphere. One of the tools used at JPL for the modeling of planetary atmospheres and protostellar disks is KINETICS. KINETICS can simulate years of complex dynamics and chemistry.

planetary physics↗
DOE OSTI2020

Accelerating Hanford Site Cleanup through Operations Research Modeling - 20238

The Hanford Site cleanup effort will require the integration of dozens of unique facilities and processes, many of which will be first-of-a-kind in implementation and design. Each facility will be governed by its own set of operating logic, configured with a unique array of unit operations, and subject to a set of constraints that will affect its behavior. The collection of facilities have multiple points of interface, making the operations of any one facility potentially significant to the operations of other up- or downstream processes. It is therefore highly desirable to accurately predict these operations, as it allows for Site officials to identify and preempt bottlenecks and vulnerabilities before they unexpectedly inhibit the cleanup mission. With the quantity and complexity of the processes that will be on Site, building a pen-and-paper or even a spreadsheet-assisted model of the cleanup mission quickly becomes overwhelming in scope and inaccurate in execution. The Engineering organization for the Site's Tank Operations Contract (TOC) has therefore implemented the use of operations research (OR) modeling to simulate and predict future operations of Site facilities. These models are created using a discrete event simulation tool that allows for the development of detailed, versatile, and robust models. Not only can these models account for complex logical behaviors, but they can also simulate process details down to the level of vessel sizing, labor utilization, equipment reliability, and resource availability. To date, the TOC has developed OR models for several facilities on Site, including for single-shell tank (SST) farms, double-shell tank (DST) farms, the Effluent Treatment Facility (ETF), and the waste transfer system. These models have focused on identifying bottlenecks and operational constraints, and have been used to quantify the effects of implementing process changes. This latter point is particularly valuable, as it allows for several alternatives to be studied in a virtual setting before committing resources to making a change in the field. The decision to develop OR models has gained tremendous support from the Site's stakeholders and the U.S. Department of Energy (DOE) management, and has prompted the use of the tool to support additional internal and external initiatives. Recently, an initiative was proposed to use the models to help identify and provide quantitative backing for risks and opportunities for the TOC. This application of OR could not only help inform how the TOC manages its risks (e.g. quantities and types of spare parts), but could also help drive process improvements whose benefits might otherwise be hard to quantify. The models have also been used to drive the TOC's cloud computing, artificial intelligence (AI), and machine learning (ML) initiatives. These initiatives will not only improve the ability of the TOC to more rapidly respond to the needs of its customers, but it will also aid in the ability of the TOC to analyze and improve the processes it studies. Partnership with two external software development and consulting companies (Lanner and Ynformed) has furthered not only the application of AI and ML within the TOC, but has also spurred the development of new/improved software tools and platforms used by the companies. These partnerships have proven to be mutually beneficial and productive, and have set a precedent for the types of gains that can be made by exploring such options. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1993

Advanced collapsible tank for liquid containment

Tanks for bulk liquid containment will be required to support advanced planetary exploration programs. Potential applications include storage of potable, process, and waste water, and fuels and process chemicals. The launch mass and volume penalties inherent in rigid tanks suggest that collapsible tanks may be more efficient. Collapsible tanks are made of lightweight flexible material and can be folded compactly for storage and transport. Although collapsible tanks for terrestrial use are widely available, a new design was developed that has significantly less mass and bulk than existing models. Modelled after the shape of a sessible drop, this design features a dual membrane with a nearly uniform stress distribution and a low surface-to-volume ratio. It can be adapted to store a variety of liquids in nearly any environment with constant acceleration field. Three models of 10L, 50L, and 378L capacity have been constructed and tested. The 378L (100 gallon) model weighed less than 10 percent of a commercially available collapsible tank of equivalent capacity, and required less than 20 percent of the storage space when folded for transport.

Flanagan, David T.↗
NASA NTRS1985

Acceleration of energetic particles

Acceleration of some particles from the background plasma to highly superthermal energies is a common feature of collisionless shocks in interplanetary space. The complete in situ measurements of bulk flows, thermal plasma, electromagnetic waves and energetic particles available for interplanetary shocks both suggest and test the models of shock acceleration in the solar system and the rest of the universe. This tutorial will review the present state of shock acceleration theory. Scatter-free acceleration by grad B drift in the plasma electric field E = -V x B/c, and diffusive acceleration resulting from scattering by Alfven waves in the plasma on both sides of the shock are discussed. The diffusive theory in simple steady state gives power-law spectra, but also shows the effects of time-dependent shocks and injection rates, escape and other losses, the self-consistent Alfven wave spectra, and plasma flow fields affected by diffusive energetic particle acceleration.

Forman, M. A.↗
NASA NTRS1997

Coronal hole structure and the high speed solar wind

The basic physical processes which are important in the acceleration of high speed wind from coronal holes are reviewed. The early works of Birkeland and Parker are discussed. The extension of Parker's work is included. It is shown that the greatest area of uncertainty is that of coronal heating. It is demonstrated that in modeling solar wind acceleration, it is important to carry out a study on the chromosphere-corona-wind system analysis.

Holzer, Thomas E.↗
DOE OSTI2021

Performance Portability of Molecular Docking Miniapp On Leadership Computing Platforms

Rapidly changing computer architectures, such as those found at high-performance computing (HPC) facilities, present the need for mini-applications (miniapps) that capture essential algorithms used in large applications to test program performance and portability, aiding transitions to new systems. The COVID-19 pandemic has fueled a flurry of activity in computational drug discovery, including the use of supercomputers and GPU acceleration for massive virtual screens for therapeutics. Recent work targeting COVID-19 at the Oak Ridge Leadership Computing Facility (OLCF) used the GPU-accelerated program AutoDock-GPU to screen billions of compounds on the Summit supercomputer. In this paper we present the development of a new miniapp, miniAutoDock-GPU, that can be used to evaluate the performance and portability of GPU-accelerated protein-ligand docking programs on different computer architectures. These tests are especially relevant as facilities transition from petascale systems and prepare for upcoming exascale systems that will use a variety of GPU vendors. The key calculations, namely, the Lamarckian genetic algorithm combined with a local search using a Solis-Wets based random optimization algorithm, are implemented. We developed versions of the miniapp using several different programming models for GPU acceleration, including a version using the CUDA runtime API for NVIDIA GPUs, and the Kokkos middle-ware API which is facilitated by C++ template libraries. A third version, currently in progress, uses the HIP programming model. These efforts will help facilitate the transition to exascale systems for this important emerging HPC application, as well as its use on a wide range of heterogeneous platforms.

Thavappiragasam, Mathialakan↗
NASA NTRS1989

An airfoil pitch apparatus-modeling and control design

The study of dynamic stall of rapidly pitching airfoils is being conducted at NASA Ames Research Center. Understanding this physical phenomenon will aid in improving the maneuverability of fighter aircraft as well as civilian aircraft. A wind tunnel device which can linearly pitch and control an airfoil with rapid dynamic response is needed for such tests. To develop a mechanism capable of high accelerations, an accurate model and control system is created. The model contains mathematical representations of the mechanical system, including mass, spring, and damping characteristics for each structural element, as well as coulomb friction and servovalve saturation. Electrical components, both digital and analog, linear and nonlinear, are simulated. The implementation of such a high-performance system requires detailed control design as well as state-of-the-art components. This paper describes the system model, states the system requirements, and presents results of its theoretical performance which maximizes the structural and hydraulic aspects of this system.

Andrews, Daniel R.↗