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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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DOE OSTI2026

Ecosystems for Scientific Computing in the Age of AI

Scientific computing is at an inflection point. Artificial intelligence (AI) is reshaping how scientific software is developed, how teams collaborate, how projects are governed, and how the next generation is trained. Drawing on insights from a 2025 workshop report, this article argues that the future of discovery will depend on agile, robust ecosystems built through socio-technical co-design—the intentional integration of technical and human systems. This perspective is essential for ensuring that future scientific computing remains trustworthy, sustainable, and scalable. It combines advances in AI, high-performance computing, and software with new models for cross-disciplinary collaboration, education, and workforce development. Key recommendations include building modular, trustworthy AI-enabled software ecosystems; enabling teams to integrate AI into scientific workflows while preserving human creativity, integrity, and rigor; and developing adaptive training pathways that keep pace with rapid technological change. By sharing these perspectives, we hope to stimulate broader community dialogue and encourage coordinated action.

AI↗

DOE OSTI2024

Hybrid Quantum Mechanical, Molecular Mechanical, and Machine Learning Potential for Computing Aqueous-Phase Adsorption Free Energies on Metal Surfaces

Performing reliable computer simulations of elementary processes occurring at metal–water interfaces is pivotal for novel catalyst design in sustainable energy applications. Computational catalyst design hinges on the ability to reliably and efficiently compute the potential energy surface (PES) of the system. Here, due to the large system sizes needed for studying processes at liquid water–metal interfaces, these systems can currently not be described using density functional theory (DFT). In this work, we used a hybrid quantum mechanical, molecular mechanical, and machine learning potential for studying the adsorption behavior of phenol, atomic hydrogen, 2-butanol, and 2-butanone on the (0001) facet of Ru under reducing conditions when Ru is not oxidized. Specifically, we describe the adsorbate and the surrounding metal atoms at the DFT level of theory. Here, we also considered the electrostatic field effect of the water molecules on adsorbate–metal interactions. Next, for the water–water and water–adsorbate interactions, we used established classical force fields. Finally, for the water–Ru surface interaction, for which no reliable force fields have been published, we used Behler–Parrinello high-dimensional neural network potentials (HDNNPs). Employing this setup, we used our explicit solvation for metal surface (eSMS) approach to compute the aqueous-phase effect on the low-coverage adsorption of selected molecules and atoms on the (0001) facet of Ru. In agreement with previous experimental and computational studies of oxygenated molecules over transition metal facets, we found that liquid water destabilizes the tested adsorbates on Ru(0001). Interestingly, our findings indicate that adsorbates on Ru are less affected by the presence of an aqueous phase than on other transition metals (e.g., Pt), highlighting the necessity of experimental investigations of Ru-based catalytic systems in liquid water.

Adsorption↗

NASA NTRS2009

Serial Network Flow Monitor

Using a commercial software CD and minimal up-mass, SNFM monitors the Payload local area network (LAN) to analyze and troubleshoot LAN data traffic. Validating LAN traffic models may allow for faster and more reliable computer networks to sustain systems and science on future space missions. Research Summary: This experiment studies the function of the computer network onboard the ISS. On-orbit packet statistics are captured and used to validate ground based medium rate data link models and enhance the way that the local area network (LAN) is monitored. This information will allow monitoring and improvement in the data transfer capabilities of on-orbit computer networks. The Serial Network Flow Monitor (SNFM) experiment attempts to characterize the network equivalent of traffic jams on board ISS. The SNFM team is able to specifically target historical problem areas including the SAMS (Space Acceleration Measurement System) communication issues, data transmissions from the ISS to the ground teams, and multiple users on the network at the same time. By looking at how various users interact with each other on the network, conflicts can be identified and work can begin on solutions. SNFM is comprised of a commercial off the shelf software package that monitors packet traffic through the payload Ethernet LANs (local area networks) on board ISS.

Robinson, Julie A.↗

NASA NTRS1994

Effects of the computational time step on numerical solutions for turbulent flow

Effects of large computational time steps on the computed turbulence were investigated using a fully implicit method. In turbulent channel flow computations the largest computational time step in wall units which led to accurate prediction of turbulence statistics was determined. Turbulence fluctuations could not be sustained if the computational time step was near or larger than the Kolmogorov time scale.

Choi, Haecheon↗

NASA NTRS1998

Challenges of Future High-End Computing

The next major milestone in high performance computing is a sustained rate of one Pflop/s (also written one petaflops, or 10(circumflex)15 floating-point operations per second). In addition to prodigiously high computational performance, such systems must of necessity feature very large main memories, as well as comparably high I/O bandwidth and huge mass storage facilities. The current consensus of scientists who have studied these issues is that "affordable" petaflops systems may be feasible by the year 2010, assuming that certain key technologies continue to progress at current rates. One important question is whether applications can be structured to perform efficiently on such systems, which are expected to incorporate many thousands of processors and deeply hierarchical memory systems. To answer these questions, advanced performance modeling techniques, including simulation of future architectures and applications, may be required. It may also be necessary to formulate "latency tolerant algorithms" and other completely new algorithmic approaches for certain applications. This talk will give an overview of these challenges.

Bailey, David↗

NASA NTRS1992

Computation of H2/air reacting flowfields in drag-reduction external combustion

Numerical simulation and analysis of the solution are presented for a laminar reacting flowfield of air and hydrogen in the case of external combustion employed to reduce base drag in hypersonic vehicles operating at transonic speeds. The flowfield consists of a transonic air stream at a Mach number of 1.26 and a sonic transverse hydrogen injection along a row of 26 orifices. Self-sustained combustion is computed over an expansion ramp downstream of the injection and a flameholder, using the recently developed RPLUS code. Measured data is available only for surface pressure distributions and is used for validation of the code in practical 3D reacting flowfields. Pressure comparison shows generally good agreements, and the main effects of combustion are also qualitatively consistent with experiment.

Lai, H. T.↗

NASA NTRS1992

Computation of H2/air reacting flowfields in drag-reduction external combustion

Numerical simulation and analysis of the solution are presented for a laminar reacting flowfield of air and hydrogen in the case of an external combustion employed to reduce base drag in hypersonic vehicles operating at transonic speeds. The flowfield consists of a transonic air stream at a Mach number of 1.26, and a sonic transverse hydrogen injection along a row of 26 orifices. Self-sustained combustion is computed over an expansion ramp downstream of the injection and a flameholder, using the recently developed RPLUS code. Measured data is available only for surface pressure distributions, and is used for validation of the code in practical 3D reacting flowfields. Pressure comparison shows generally good agreements and the main effects of combustion are also qualitatively consistent with experiment.

Lai, H. T.↗

DOE OSTI2025

Accelerated data-driven materials science with the Materials Project

The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.

Horton, Matthew K↗

NASA NTRS2003

Evaluation of Cache-based Superscalar and Cacheless Vector Architectures for Scientific Computations

The growing gap between sustained and peak performance for scientific applications has become a well-known problem in high performance computing. The recent development of parallel vector systems offers the potential to bridge this gap for a significant number of computational science codes and deliver a substantial increase in computing capabilities. This paper examines the intranode performance of the NEC SX6 vector processor and the cache-based IBM Power3/4 superscalar architectures across a number of key scientific computing areas. First, we present the performance of a microbenchmark suite that examines a full spectrum of low-level machine characteristics. Next, we study the behavior of the NAS Parallel Benchmarks using some simple optimizations. Finally, we evaluate the perfor- mance of several numerical codes from key scientific computing domains. Overall results demonstrate that the SX6 achieves high performance on a large fraction of our application suite and in many cases significantly outperforms the RISC-based architectures. However, certain classes of applications are not easily amenable to vectorization and would likely require extensive reengineering of both algorithm and implementation to utilize the SX6 effectively.

Oliker, Leonid↗

DOE OSTI2024

DEM simulation of the compression of crushable sand: does the initial particle shape matter?

Advances in DEM modeling, combined with high-resolution X-ray tomography, opened the way for computer models based on virtual replicas of the particles which preserve nearly all facets of their geometry. This leads to simulation advantages, but also high computational costs. Here we tackle a question stemming from this trend: how accurate should particle models be to ensure accuracy? We address this question for the case of the compression of crushable sand. LS-DEM was used to generate three models of Ottawa sand (exact replicas, ellipsoids, and spheres) from digital images of its grains. Compression-induced crushing was simulated for all sets by tracking evolving size and shape distribution. The results confirm that exact replicas provide the closest match of the measurements. However, intermediate degrees of rendering (e.g. ellipsoids preserving volume and aspect ratio of the real grains) led to satisfactory results only marginally different from those of exact replicas. In conclusion, these findings provide an example of the protocols that may be followed to identify the optimal degree of particle approximation which should be regarded as mandatory to achieve a conscious, sustainable use of computational resources.

58 GEOSCIENCES↗

NASA NTRS1997

Onward to Petaflops Computing

With the recent demonstration of a computing rate of one Tflop/s at Sandia National Lab, one might ask what lies ahead for high-end computing. The next major milestone is a sustained rate of one Pflop/s (also written one petaflops, or 10(exp 15) floating-point operations per second). It should be emphasized that we could just as well use the term "peta-ops", since it appears that large scientific systems will be required to perform intensive integer and logical computation in addition to floating-point operations, and completely non- floating-point applications are likely to be important as well. In addition to prodigiously high computational performance, such systems must of necessity feature very large main memories, between ten Tbyte (10(exp 13) byte) and one Pbyte (10 (exp 15) byte) depending on application, as well as commensurate I/O bandwidth and huge mass storage facilities. The current consensus of scientists who have performed initial studies in this field is that "affordable" petaflops systems may be feasible by the year 2010, assuming that certain key technologies continue to progress at current rates. A sustained petaflops computing capability however is a daunting challenge; it appears significantly more challenging from today's state-of-the-art than achieving one Tflop/s has been from the level of one Gflop/s about 12 years ago. Challenges are faced in the arena of device technology, system architecture, system software, algorithms and applications. This talk will give an overview of some of these challenges, and describe some of the recent initiatives to address them.

Bailey, David H.↗

NASA NTRS1968

Analog study of the longitudinal response of a swept-wing transport airplane to wind shear and sustained gusts during landing approach

Analog computed time histories and altitude-ground track plots of swept wing transport aircraft longitudinal response to wind shear and sustained gusts during landing approaches

Snyder, C. T.↗

NASA NTRS2003

Computation of Jet Screech Noise

The space-time conservation-element and solution-element method is employed to numerically study the near-field screech-tone noise of a typical underexpanded circular jet issuing from a sonic nozzle. Both axisymmetric and fully three-dimensional computations are carried out. The self-sustained feedback loop is properly simulated. The computed shock-cell structure, acoustic wave length, screech-tone frequency, and sound-pressure levels are in good agreement with existing experimental results.

Hultgren, Lennart S.↗

NASA NTRS2003

Flexwall Hydraulic Hose Replacement in the NASA Glenn 10- by 10-Foot Supersonic Propulsion Wind Tunnel

Smith, Larry E.↗

DOE OSTI2025

Leveraging dendritic complexity for neuromorphic computing

Abstract Beyond-von Neumann computing approaches are necessary to sustain the growth of microelectronics and the increasing appetite for artificial intelligence/machine learning algorithms. Neuromorphic computing is an emerging paradigm that takes inspiration from the brain to provide a path forward to improve the computational efficiency and computational density of next-generation computing architectures. In nature, we observe brains performing complex computations with a much smaller energy footprint than conventional computing approaches. Current neuromorphic systems are focused primarily on scalability, namely, increasing the number of computational units (neurons) and connections between units (synapses). However, for brain-like cognition and efficiency in next-generation computing hardware, we need increased complexity in function, as well as improved connection density for scalability. Here, we present our work that aims to incorporate dendrites for ‘compute-on-wire’ in neuromorphic architectures to increase the computational complexity (e.g. number of programmable parameters, nonlinear dynamics) as well as computational efficiency (energy/compute) of artificial neural networks (ANNs). We do this by showcasing neuromorphic dendrite elements that can be leveraged for various applications. We will present examples of neuroscience-inspired direction-selective circuits and an ANN with active dendrites leveraging shunting inhibition. We also demonstrate the benefits of using dendrites in deep neural networks. To conclude, we discuss how we can utilize emerging hardware devices in these systems and design next-generation neuromorphic architectures with dendrites.

Cardwell, Suma G. (ORCID:0000000226575545)↗

DOE OSTI2026

Harnessing Quantum Computing for Energy Materials: Opportunities and Challenges

Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials development, but they face scaling and time-complexity limitations, particularly for high-dimensional or strongly correlated material systems. Quantum computing (QC) promises to offer a paradigm shift by exploiting quantum bits with their superposition and entanglement to address challenging problems intractable for classical approaches. This Perspective discusses the opportunities in leveraging QC to advance energy materials research and the challenges QC faces in solving complex and high-dimensional problems. We present cases on how QC, when combined with classical computing methods, can be used for the design and simulation of practical energy materials. We also outline the outlook for error-corrected, fault-tolerant QC capable of achieving predictive accuracy and quantum advantage for complex material systems.

Algorithms↗

NASA NTRS1987

On a criterion for vortex breakdown

A criterion for the onset of vortex breakdown is proposed. Based upon previous experimental, computational, and theoretical studies, an appropriately defined local Rossby number is used to delineate the region where breakdown occurs. In addition, new numerical results are presented which further validate this criterion. A number of previous theoretical studies concentrating on inviscid standing-wave analyses for trailing wing-tip vortices are reviewed and reinterpreted in terms of the Rossby number criterion. Consistent with previous studies, the physical basis for the onset of breakdown is identified as the ability of the flow to sustain such waves. Previous computational results are reviewed and re-evaluated in terms of the proposed breakdown criterion. As a result, the cause of breakdown occurring near the inflow computational boundary, common to several numerical studies, is identified. Finally, previous experimental studies of vortex breakdown for both leading edge and trailing wing-tip vortices are reviewed and quantified in terms of the Rossby number criterion.

Spall, R. E.↗

NASA NTRS1987

A criterion for vortex breakdown

Spall, R. E.↗