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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Protonation Dynamics of Confined Ethanol–Water Mixtures in H-ZSM-5 from Machine Learning-Driven Metadynamics

Zeolites are indispensable heterogeneous catalysts in industrial chemical processes, valued for their strong Brønsted acidity, well-defined microporous frameworks, and tunable pore structures. Their catalytic activity arises primarily from Brønsted acid sites (BAS), typically present as bridging hydroxyl groups (Si–OH–Al). Under aqueous reaction conditions, these protons interact dynamically with water and alcohol molecules, leading to complex solvation and protonation behavior within confined pores. In this study, we investigate the protonation equilibrium occurring between ethanol and water at the BAS of acidic zeolites under varying hydration levels, i.e., C2H5OH–(H2O)n, n=1–4. Local structure was analyzed through an adaptive-learning global optimization algorithm, while enhanced sampling molecular dynamics simulations with Well-Tempered Metadynamics (WMetaD) and machine learning interatomic potentials (MLPs) provide free-energy surfaces (FES) at variable hydration levels. The results reveal a strong dependence of proton localization on the degree of hydration. At low hydration (1 water molecule), the proton resides predominantly on ethanol; with 2 water molecules, it shifts toward water, and at higher hydration (3 or more water molecules), it becomes extensively delocalized over the water cluster. These findings underscore the critical role of solvation in modulating acid site behavior and suggest that a minimum of three water molecules is necessary to fully stabilize the proton on water within the zeolite framework. This solvation threshold has significant implications for catalytic processes, particularly in biomass conversion reactions where alcohol protonation is a key step in dehydration mechanisms.

machine learning↗
NASA NTRS1999

Using High Frequency Focused Water-Coupled Ultrasound for 3-D Surface Depression Profiling

Surface topography is an important variable in the performance of many industrial components and is normally measured with diamond-tip profilometry over a small area or using optical scattering methods for larger area measurement. A prior study was performed demonstrating that focused air-coupled ultrasound at 1 MHz was capable of profiling surfaces with 25 micron depth resolution and 400 micron lateral resolution over a 1.4 mm depth range. In this article, the question of whether higher-frequency focused water-coupled ultrasound can improve on these specifications is addressed. 10 and 25 MHz focused ultrasonic transducers were employed in the water-coupled mode. Time-of-flight images of the sample surface were acquired and converted to depth / surface profile images using the simple relation (d = V*t/2) between distance (d), time-of-flight (t), and the velocity of sound in water (V). Results are compared for the two frequencies used and with those from the 1 MHz air-coupled configuration.

Roth, Don J.↗
DOE OSTI2021

Numerical study to predict the effect of surface roughness on the thermal and hydraulic performance of additively manufactured heat exchangers

Heat exchangers are used in many industries to transfer thermal energy between two or more objects with an associated thermal and hydraulic performance indicated by thermal effectiveness and pressure drop respectively. Many investigations have aimed to enhance the thermal effectiveness of heat exchangers by introducing turbulent flow inducers that increase the heat transfer rate at the expense of increasing pressure drop. Flow inducers like surface roughness can be controlled with advanced manufacturing methods like additive manufacturing for heat exchanger production. Selecting and manufacturing an optimal surface roughness for heat exchangers requires a more comprehensive approach that accounts for the surface roughness effect on the thermal and hydraulic performance of a sample. Since fabricating samples with additive manufacturing to a desired surface roughness can be an extensive experimental process, this study will fundamentally investigate the effect of surface roughness on the thermal and velocity boundary layers for various surface roughness profiles with physics-based computational modeling. To accurately model the surface roughness effect on thermohydraulic performance, correlations like roughness ratio, friction factor, and Nusselt number are investigated. This study expects to indicate correlations for different flow regimes which can successfully predict the effect of surface roughness on thermohydraulic performance. Results generated from modeling surface roughness effect with unique correlations are then compared to experimental data obtained from literature for validation. The results of this study will provide insight to understand the thermal fluid physics associated with surface roughness and design guidelines for heat exchangers produced with additive manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Disordered interfaces of alkaline aluminate salt hydrates provide glimpses of Al 3+ coordination changes

Hypothesis: The precipitation and dissolution of aluminum-bearing mineral phases in aqueous systems often proceed via changes in both aluminum coordination number and connectivity, complicating molecular-scale interpretation of the transformation mechanism. Here, the thermally induced transformation of crystalline sodium aluminum salt hydrate, a phase comprised of monomeric octahedrally coordinated aluminate which is of relevance to industrial aluminum processing, has been studied. Because intermediate aluminum coordination states during melting have not previously been detected, it is hypothesized that the transition to lower coordinated aluminum ions occurs within a highly disordered quasi-two-dimensional phase at the solid-solution interface. Experiments and simulations: In this work, in situ X-ray diffraction (XRD), Raman and 27 Al nuclear magnetic resonance (NMR) spectroscopy were used to monitor the melting transition of nonasodium aluminate hydrate (NSA, Na 9 [Al(OH) 6 ] 2 ·3(OH)·6H 2 O). A mechanistic interpretation was developed based on complementary classical molecular dynamics (CMD) simulations including enhanced sampling. A reactive forcefield was developed to bridge speciation in the solution and in the solid phase. Findings: In contrast to classical dissolution, aluminum coordination change proceeds through a dynamically stabilized ensemble of intermediate states in a disordered layer at the solid-solution interface. In both melting and dissolution of NSA, octahedral, monomeric aluminum transition through an intermediate of pentahedral coordination. The intermediate dehydroxylates to form tetrahedral aluminate (Al(OH)$_4^–$) in the liquid phase. This coordination change is concomitant with a breaking of the ionic aluminate-sodium ion linkages. The solution phase Al(OH)$_4^–$ ions subsequently polymerize into polynuclear aluminate ions. However, there are some differences between bulk melting and interfacial dissolution, with the onset of the surface-controlled process occurring at a lower temperature (~30 °C) and the coordination change taking place more gradually as a function of temperature. This work to determine the local structure and dynamics of aluminum in the disordered layer provides a new basis to understand mechanisms controlling aluminum phase transformations in highly alkaline solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Radiation exposure induces cross-species temporal metabolic changes that are mitigated in mice by amifostine

Exposure to acute, damaging radiation may occur through a variety of events from cancer therapy and industrial accidents to terrorist attacks and military actions. Our understanding of how to protect individuals and mitigate the effects of radiation injury or Acute Radiation Syndrome (ARS) is still limited. There are only a few Food and Drug Administration-approved therapies for ARS; whereas, amifostine is limited to treating low dose (0.7–6 Gy) radiation poisoning arising from cancer radiotherapy. An early intervention is critical to treat ARS, which necessitates identifying diagnostic biomarkers to quickly characterize radiation exposure. Towards this end, a multiplatform metabolomics study was performed to comprehensively characterize the temporal changes in metabolite levels from mice and non-human primate serum samples following γ-irradiation. The metabolomic signature of amifostine was also evaluated in mice as a model for radioprotection. The NMR and mass spectrometry metabolomics analysis identified 23 dysregulated pathways resulting from the radiation exposure. These metabolomic alterations exhibited distinct trajectories within glucose metabolism, phospholipid biosynthesis, and nucleotide metabolism. A return to baseline levels with amifostine treatment occurred for these pathways within a week of radiation exposure. Together, our data suggests a unique physiological change that is independent of radiation dose or species. Furthermore, a metabolic signature of radioprotection was observed through the use of amifostine prophylaxis of ARS.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Non-smooth Bayesian optimization in tuning scientific applications

Tuning algorithmic parameters to optimize the performance of large, complicated computational codes is an important problem involving finding the optima and identifying regimes defined by non-smooth boundaries in black-box functions. Within the Bayesian optimization framework, the Gaussian process surrogate model produces smooth mean functions, but functions in the tuning problem are often non-smooth, which is exacerbated by the fact that we usually have limited sequential samples from the black-box function. Here, motivated by these issues encountered in tuning, we propose a novel Gaussian process model called a clustered Gaussian process (cGP), where the components are dynamically updated by clustering. In our studies, the performance of cGP can be better than stationary GPs in nearly 90% of the experiments and better than non-stationary GPs in nearly 70% of the repeated experiments while requiring less computational cost. cGP provides a novel approach for dynamic GP, computes more efficiently than recursive partitioning, and discovers non-smoothness regimes. We provide extensive experiments including high-performance computing (HPC) and industrial simulation functions to show the effectiveness of our methods.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1973

Study of application of ERTS-A imagery to fracture-related mine safety hazards in the coal mining industry

The author has identified the following significant results. Mined land reclamation analysis procedures developed within the Indiana portion of the Illinois Coal Basin were independently tested in Ohio utilizing 1:80,000 scale enlargements of ERTS-1 image 1029-15361-7 (dated August 21, 1972). An area in Belmont County was selected for analysis due to the extensive surface mining and the different degrees of reclamation occurring in this area. Contour mining in this area provided the opportunity to extend techniques developed for analysis of relatively flat mining areas in Indiana to areas of rolling topography in Ohio. The analysts had no previous experience in the area. Field investigations largely confirmed office analysis results although in a few areas estimates of vegetation percentages were found to be too high. In one area this error approximated 25%. These results suggest that systematic ERTS-1 analysis in combination with selective field sampling can provide reliable vegetation percentage estimates in excess of 25% accuracy with minimum equipment investment and training. The utility of ERTS-1 for practical and reasonably reliable update of mined lands information for groups with budget limitations is suggested. Many states can benefit from low cost updates using ERTS-1 imagery from public sources.

Wier, C. E.↗
NASA NTRS2013

SequenceL: Automated Parallel Algorithms Derived from CSP-NT Computational Laws

With the introduction of new parallel architectures like the cell and multicore chips from IBM, Intel, AMD, and ARM, as well as the petascale processing available for highend computing, a larger number of programmers will need to write parallel codes. Adding the parallel control structure to the sequence, selection, and iterative control constructs increases the complexity of code development, which often results in increased development costs and decreased reliability. SequenceL is a high-level programming language that is, a programming language that is closer to a human s way of thinking than to a machine s. Historically, high-level languages have resulted in decreased development costs and increased reliability, at the expense of performance. In recent applications at JSC and in industry, SequenceL has demonstrated the usual advantages of high-level programming in terms of low cost and high reliability. SequenceL programs, however, have run at speeds typically comparable with, and in many cases faster than, their counterparts written in C and C++ when run on single-core processors. Moreover, SequenceL is able to generate parallel executables automatically for multicore hardware, gaining parallel speedups without any extra effort from the programmer beyond what is required to write the sequen tial/singlecore code. A SequenceL-to-C++ translator has been developed that automatically renders readable multithreaded C++ from a combination of a SequenceL program and sample data input. The SequenceL language is based on two fundamental computational laws, Consume-Simplify- Produce (CSP) and Normalize-Trans - pose (NT), which enable it to automate the creation of parallel algorithms from high-level code that has no annotations of parallelism whatsoever. In our anecdotal experience, SequenceL development has been in every case less costly than development of the same algorithm in sequential (that is, single-core, single process) C or C++, and an order of magnitude less costly than development of comparable parallel code. Moreover, SequenceL not only automatically parallelizes the code, but since it is based on CSP-NT, it is provably race free, thus eliminating the largest quality challenge the parallelized software developer faces.

Cooke, Daniel↗
DOE OSTI2024

Advanced Laboratory and Field Arrays (ALFA)/Lab Collaboration Project (LCP) for Marine Energy (Final Scientific/Technical Report)

The objective of the Advanced Laboratory and Field Arrays (ALFA) project was to reduce the Levelized Cost of Energy (LCOE) of Marine and Hydrokinetic (MHK) energy by leveraging research, development, and testing capabilities at Oregon State University, University of Washington, and the University of Alaska, Fairbanks. ALFA is a project within the Pacific Marine Energy Center (PMEC; formerly NNMREC), a multi-institution entity with a diverse funding base that focuses on research and development for marine renewables. The ALFA project aimed to accelerate the development of next-generation arrays of wave energy conversion (WEC) and tidal energy conversion (TEC) devices through a suite of field-focused R&D activities spanning a broad range of strategic opportunity areas identified in the Funding Opportunity Announcement: • Device and/or array operation and maintenance (O&M) logistics development; • High-fidelity resource characterization and/or modeling technique development and validation; • Array-specific component technology development (e.g. moorings and foundations, transmission, and other offshore grid components); • Array performance testing and evaluation; and • Novel cost-effective environmental monitoring techniques and instrumentation testing and evaluation. The objective of the Lab Collaboration Project (LCP) was to accelerate the development of next-generation marine energy conversion systems. The LCP aimed to achieve these project objectives in collaboration with the national laboratories by: • Developing concept generation and assessment tools; • Improving access to existing testing resources; • Validating collision risk models between fish and turbines; and • Advancing analysis and simulation capabilities for wave-WEC interactions and PTO analysis in nonlinear ocean waves. The ALFA portion of the project was comprised of six overarching technical tasks: • Task 1: Debris Modeling, Detection and Mitigation; • Task 2: Autonomous Monitoring & Intervention; • Task 3: Resource Characterization for Extreme Conditions; • Task 4: Robust Models for Design of Offshore Anchoring and Mooring Systems; • Task 5: Performance Enhancement for Marine Energy Converter (MEC) Arrays; and • Task 6: Evaluating Sampling Techniques for MHK Biological Monitoring. The LCP was divided into four overarching technical tasks: • Task 7: Project Management and Reporting • Task 8: Novel Design and Assessment Methodologies for Wave Energy Converter Design (Wave- SPARC) • Task 9: Testing Access for Commercial Marine Renewable Energy Technology Developers • Task 10: Quantifying Collision Risk for Fish and Turbines • Task 11: Nonlinear Ocean Waves and PTO Control Strategy Each ALFA/LCP task listed above functioned as a separate and discreet project. A final Technical Report was written for each individual task and these reports were uploaded to OSTI, after receiving DOE approval. The following document is a compilation of each of these final, approved reports arranged as individual chapters.

13 HYDRO ENERGY↗
NASA NTRS2005

Application of Ultrasonic Guided Waves for Evaluating Aging Wire Insulation

Aging wiring has become a critical issue to the aerospace and aircraft industries due to Shuttle and aircraft incidents. The problem is that over time the insulation on wire becomes brittle and cracks. This exposes the underlying conductive wire to the potential for short circuits and fire. Popular methods of monitoring aging wire problems focuses on applying electrical sensing techniques that are sensitive to the conductor's condition, but not very sensitive to the wire insulation's condition. Measurement of wire insulation stiffness and ultrasonic properties by ultrasonic guided waves is being examined. Experimental measurements showed that the lowest order extensional mode could be sensitive to stiffness changes in the wire insulation. To test this theory conventional wire samples were heat damaged in an oven, in a range of heating conditions. The samples were 12, 16, and 20 gauge and the heat damage introduced material changes in the wire insulation that made the originally flexible insulation brittle and darker in color. Results showed that extensional mode phase velocity increased for the samples that were exposed to heat for longer duration.

Anastasi, Robert F.↗
NASA NTRS2013

Orbital Debris: Past, Present, and Future

In the early days of spaceflight, the gBig Sky h theory was the near universally accepted paradigm for dealing with collisions of orbiting objects. This theory was also used during the early years of the aviation industry. Just as it did in aviation, the gBig Sky h theory breaks down as more and more objects accumulate in the environment. Fortunately, by the late 1970 fs some visionaries in NASA and the US Department of Defense (DoD) realized that trends in the orbital environment would inevitably lead to increased risks to operational spacecraft from collisions with other orbiting objects. The NASA Orbital Debris Program was established at and has been conducted at Johnson Space Center since 1979. At the start of 1979, fewer than 5000 objects were being tracked by the US Space Surveillance Network and very few attempts had been made to sample the environment for smaller sizes. Today, the number of tracked objects has quadrupled. Ground ]based and in situ measurements have statistically sampled the LEO environment over most sizes and mitigation guidelines and requirements are common among most space faring nations. NASA has been a leader, not only in defining the debris environment, but in promoting awareness of the issues in the US and internationally, and in providing leadership in developing policies to address the issue. This paper will discuss in broad terms the evolution of the NASA debris program from its beginnings to its present broad range of debris related research. The paper will discuss in some detail current research topics and will attempt to predict future research trends.

Stansbery, Gene↗
DOE OSTI2020

HYBRID MANUFACTURING TECHNIQUE USING LARGE-SCALE ADDITIVE MANUFACTURING AND COMPRESSION MOLDING FOR HIGH PERFORMANCE COMPOSITES

Additive Manufacturing (AM) or 3-D printing has moved from small-scale prototypes to large-scale functional structures. With the introduction of large-scale 3D printers into the market a new industry has been born. For the first time, we are presenting the idea of preparing large-scale 3-D printed β-stage preforms to be used in traditional compression molding (CM) manufacturing technique to prepare final functional structures. Short carbon fiber (CF) reinforced material acrylonitrile butadiene Styrene i.e. ABS with 20% CF is used in present work. It is shown that highly aligned 3D printed short carbon fiber composite maintains its orientation after compression molding. A sandwich panel is prepared to show the capability to prepare complicated parts by integrating AM and CM. Interphase of the prepared dissimilar material is also studied using SEM. Samples prepared using AM-CM integration showed 11% and 79 % improvement in tensile strength and tensile modulus respectively compared to the traditional extrusion compression molding (ECM) process.

Kumar, Vipin↗
DOE OSTI2025

Multiscale Characterization of Additive Manufacturing Components with Computed Tomography, 3D X-ray Microscopy, and Deep Learning

Additive manufacturing (AM) facilitates the creation of complex-geometry parts, driving advancements in lightweight aerospace components, high-efficiency engine cooling channels, and customized medical implants. However, ensuring the quality and reliability of AM parts remains challenging due to internal defects, surface irregularities, porosity, and residual trapped powder, which are often inaccessible to traditional inspection methods. Recent developments in X-ray computed tomography (XCT) and 3D X-ray microscopy (XRM), particularly systems equipped with resolution-at-a-distance (RaaD™) capabilities, enable high-resolution, non-destructive evaluation of AM components across multiple scales, from sub-micrometer to macroscopic levels. This paper explores modern XCT and XRM techniques for multiscale characterization of AM parts, focusing on their ability to detect and analyze defects such as porosity, cracks, inclusions, and surface roughness, while offering insights into defect formation mechanisms, material properties, and process-induced variations. The integration of deep learning (DL) frameworks, including Simurgh, DeepRecon, and DeepScout, enhances XCT/XRM workflows by reducing scan times, improving resolution recovery, and enabling accurate defect detection even with limited projection data. These DL-based methods overcome limitations of traditional reconstruction techniques, enabling faster, more reliable characterization of dense materials like Inconel 718 and novel alloys such as AlCe. Applications include process parameter optimization, high-throughput quality control, and multistage AM process evaluation, with DL-enhanced workflows accelerating analysis times from weeks to days. Correlative imaging approaches further validate XCT and XRM data against scanning electron microscopy (SEM) images of physically sectioned samples, confirming the accuracy of DL-based reconstructions and enabling comprehensive defect analysis. While challenges remain in generalizing DL models to diverse materials and imaging conditions, improvements in resolution, noise reduction, and defect detection highlight the transformative potential of these methods. This multiscale and correlative approach enables precise identification and correlation of microstructural features with the overall performance of AM components. By integrating advanced XCT, XRM, and DL techniques, this paper demonstrates a significant leap forward in AM characterization, offering valuable insights into the relationships between processing parameters, microstructure, and part performance, and driving innovations that enhance the quality and reliability of AM products for demanding industrial applications.

Additive manufacturing↗
DOE OSTI2021

Characterization of front contact degradation in monocrystalline and multicrystalline silicon photovoltaic modules following damp heat exposure

Reliability and durability tests play a key role in the photovoltaic (PV) industry by minimizing potential failure risks for both existing and new cell and module technologies. In this work, a detailed study of contact degradation in monocrystalline and multicrystalline PV modules is performed. The modules are subjected to a sequence of damp heat (DH) exposures followed by electrical characterization after each step. Electroluminescence (EL) imaging shows different darkening patterns for monocrystalline modules compared to multicrystalline modules; the former shows darkening near the busbars and the latter shows it across virtually the entire cell surface. The primary loss mechanism is confirmed to be resistive after comparing the current-voltage (I–V) characteristics at each DH exposure step. Representative samples have been cored out from both the degraded modules and controls for materials characterization to gain further insights into the degradation mechanism. Top-down and cross-sectional scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), and top-down high-resolution X-ray photoelectron spectroscopy (XPS) analysis performed on the cored samples confirm the degradation is due to metallization corrosion. Our study suggests that the difference in the darkening pattern can most likely be attributed to the different silver paste composition used for contacting each cell technology, particularly the composition of the glass frit.

36 MATERIALS SCIENCE↗
NASA NTRS2006

The Validation of Vapor Phase Hydrogen Peroxide Microbial Reduction for Planetary Protection and a Proposed Vacuum Process Specification

The Jet Propulsion Laboratory, in conjunction with the NASA Planetary Protection Officer, has selected the vapor phase hydrogen peroxide sterilization process for continued development as a NASA approved sterilization technique for spacecraft subsystems and systems. The goal is to include this technique, with an appropriate specification, in NPR 8020.12C as a low temperature complementary technique to the dry heat sterilization process.To meet microbial reduction requirements for all Mars in-situ life detection and sample return missions, various planetary spacecraft subsystems will have to be exposed to a qualified sterilization process. This process could be the elevated temperature dry heat sterilization process (~115 C for 40 hours) which was used to sterilize the Viking lander spacecraft. However, with utilization of such elements as highly sophisticated electronics and sensors in modern spacecraft, this process presents significant materials challenges and is thus an undesirable bioburden reduction method to design engineers. The objective of this work is to introduce vapor hydrogen peroxide (VHP) as an alternative to dry heat microbial reduction to meet planetary protection requirements.The VHP process is widely used by the medical industry to sterilize surgical instruments and biomedical devices, but high doses of VHP may degrade the performance of flight hardware, or compromise material properties. Our goal for this study was to determine the minimum VHP process conditions to achieve microbial reduction levels acceptable for planetary protection.

planetary protection↗
NASA NTRS2015

Experimental Design for Pre-Clinical Animal Model Study in Microgravity

The Rodent Research program at NASAs Ames Research Center (ARC) has pioneered a new research capability on the International Space Station in less than four years and has progressed toward translating research to the ISS utilizing commercial rockets, collaborating with academia and science industry, and training crew for research purposes on-orbit. Animal models are the foundation of pre-clinical research to understand human diseases and evaluate new therapeutics. Advancement in alleviating ground diseases such as muscle atrophy and osteoporosis can come from the study of similar conditions that are known to occur as a result of exposure to the spaceflight environment. During the completion of the flight phase of two missions, our practices, hardware and operations evolved from tested to developed standards, which successfully translated the studies from ground to space. Results from these studies contribute to the science community via both the primary investigation and banked samples that are shared in publicly available data repository such as GeneLab. Every completed mission sets a foundation to build and design greater complexity into future research and answer questions about common human diseases on ground and in space. Here, we present methods developed for the translation of a rodent experiment to the ISS including a description of hardware and kits available for investigators and a discussion of operational constraints.

Rodent Research↗
DOE OSTI2022

HPC Molecular Simulation Tries Out a New GPU: Experiences on Early AMD Test Systems for the Frontier Supercomputer

Molecular simulation is an important tool for nu- merous efforts in physics, chemistry, and the biological sciences. Simulating molecular dynamics requires extremely rapid cal- culations to enable sufficient sampling of simulated temporal molecular processes. The Hewlett Packard Enterprise (HPE) Cray EX Frontier supercomputer installed at the Oak Ridge Leadership Computing Facility (OLCF) will provide an exascale resource for open science, and will feature graphics processing units (GPUs) from Advanced Micro Devices (AMD). The future LUMI supercomputer in Finland will be based on an HPE Cray EX platform as well. Here we test the ports of several widely used molecular dynamics packages that have each made substantial use of acceleration with NVIDIA GPUs, on Spock, the early Cray pre-Frontier testbed system at the OLCF which employs AMD GPUs. These programs are used extensively in industry for pharmaceutical and materials research, as well as academia, and are also frequently deployed on high-performance computing (HPC) systems, including national leadership HPC resources. We find that in general, performance is competitive and installation is straightforward, even at these early stages in a new GPU ecosystem. Our experiences point to an expanding arena for GPU vendors in HPC for molecular simulation.

Sedova, Ada↗