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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Artificial Intelligence for Data Center Operations (AIOps): Cooperative Research and Development (Final Report)

High performance computing data centers will increasingly need to rely on automation to keep pace with exascale growth in compute capability and to manage and optimize the data center environment and facility resources. Artificial intelligence and machine learning approaches provide the means to improve HPC data center operational efficiency, by learning historical trends and training models to operate on real-time data collected from both IT and facilities sources. NREL has developed methods of real-time collection, aggregation and streaming of these data in the ESIF HPC Data Center and has collected a significant dataset of relevant metrics across computer systems, racks, environmental, building and utility sources for research into various predictive analytics problems. HPE's Advanced Technology Group (ATG) is doing comprehensive research into exascale monitoring and management for High Performance Computing (HPC) systems (hereinafter HPE's Data Monitoring/ Management Technology). NREL and HPE will collaborate to add Artificial Intelligence (AI) to NREL's real-time data collection/ aggregation/ streaming system and HPE's Data Monitoring/ Management System, with the goal of improving the operational efficiency of NREL's Energy Systems Integration Facility (ESIF) HPC Data Center through data analytics on both historical and real-time data from IT systems and facilities operations. This collaboration will consist of efforts in Data Management, Data Analytics, and AI/ML Optimization for both manual and autonomous intervention in data center operations. This will be a multi-year, multi-staged effort with a goal towards building capabilities for an Advanced Smart Facility, and demonstration of these techniques in the NREL ESIF HPC Data Center.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Special Topic on High Performance Computing in Chemical Physics

Computational modeling and simulation have become indispensable scientific tools in virtually all areas of chemical, biomolecular, and materials systems research. Computation can provide unique and detailed atomic level information that is difficult or impossible to obtain through analytical theories and experimental investigations. In addition, recent advances in micro-electronics have resulted in computer architectures with unprecedented computational capabilities, from the largest supercomputers to common desktop computers. In conclusion, combined with the development of new computational domain science methodologies and novel programming models and techniques, this has resulted in modeling and simulation resources capable of providing results at or better than experimental chemical accuracy and for systems in increasingly realistic chemical environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Biopolymer‐assisted Synthesis of P‐doped TiO 2 Nanoparticles for High‐performance Lithium‐ion Batteries: A Comprehensive Study

Abstract TiO 2 material has gained significant attention for large‐scale energy storage due to its abundant, low‐cost, and environmentally friendly properties, as well as the availability of various nanostructures. Phosphorus doping has been established as an effective technique for improving electronic conductivity and managing the slow ionic diffusion kinetics of TiO 2 . In this study, non‐doped and phosphorus doped TiO 2 materials were synthesized using sodium alginate biopolymer as chelating agent. The prepared materials were evaluated as anode materials for lithium‐ion batteries (LIBs). The electrodes exhibit remarkable electrochemical performance, including a high reversible capacity of 235 mAh g −1 at 0.1 C and excellent first coulombic efficiency of 99 %. An integrated approach, combining operando XRD and ex‐situ XAS, comprehensively investigates the relationship between phosphorus doping, material structure, and electrochemical performance, reinforced by analytical tools and first principles calculations. Furthermore, a full cell was designed using 2 %P‐doped TiO 2 anode and LiFePO 4 cathode. The output voltage was about 1.6 V with high initial specific capacity of 148 mAh g −1 , high rate‐capability of 120 mAh g −1 at 1 C, and high‐capacity retention of 96 % after 1000 cycles at 1 C.

El Halya, Nabil↗
NASA NTRS2004

Downscattering due to Wind Outflows in Compact X-ray Sources: Theory and Interpretation

A number of recent lines of evidence point towards the presence of hot, outflowing plasma from the central regions of compact Galactic and extragalactic X-ray sources. Additionally, it has long been noted that many of these sources exhibit an "excess" continuum component, above approx. 10 keV, usually attributed to Compton Reflection from a static medium. Motivated by these facts, as well as by recent observational constraints on the Compton reflection models - specifically apparently discrepant variability timescales for line and continuum components in some cases - we consider possible of effects of out-flowing plasma on the high-energy continuum spectra of accretion powered compact objects. We present a general formulation for photon downscattering diffusion which includes recoil and Comptonization effects due to divergence of the flow. We then develop an analytical theory for the spectral formation in such systems that allows us to derive formulae for the emergent spectrum. Finally we perform the analytical model fitting on several Galactic X-ray binaries. Objects which have been modeled with high-covering-fraction Compton reflectors, such as GS1353-64 are included in our analysis. In addition, Cyg X-3, is which is widely believed to be characterized by dense circumstellar winds with temperature of order 10(exp 6) K, provides an interesting test case. Data from INTEGRAL and RXTE covering the approx. 3 - 300 keV range are used in our analysis. We further consider the possibility that the widely noted distortion of the power-law continuum above 10 keV may in some cases be explained by these spectral softening effects.

Titarchuk, Lev↗
DOE OSTI2024

Real-time High-resolution X-Ray Computed Tomography

Computed Tomography (CT) serves as a key imaging technology that relies on computationally intensive filtering and back-projection algorithms for 3D image reconstruction. While conventional high-resolution image reconstruction (> 2K3) solutions provide quick results, they typically treat reconstruction as an offline workload to be performed remotely on large-scale HPC systems. The growing demand for post-construction AI-driven analytics and the need for real-time adjustments call for high-resolution reconstruction solutions that are feasible on local computing resources, i.e. a multi-GPU server at most. In this paper, we propose a novel approach that utilizes Tensor Cores to optimize image reconstruction without sacrificing precision. We also introduce a framework designed to enable real-time execution of end-to-end distributed image reconstruction in a multi-GPU environment. Evaluations conducted on a single Nvidia A100 and H100 GPU show performance improvements of 1.91 × and 2.15 × compared to highly optimized production libraries. Furthermore, our framework, when deployed on 8-card Nvidia A100 GPU system, demonstrates the ability to reconstruct real-world datasets into 20483 volumes (32 GB) in slightly more than one minute and 40963 volumes (256 GB) in 7 minutes.

Wu, Du↗
NASA NTRS2016

Impact and Crashworthiness Characteristics of Venera Type Landers for Future Venus Missions

In this paper an in-depth investigation of the structural design of the Venera 9-14 landers is explored. A complete reverse engineering of the Venera lander was required. The lander was broken down into its fundamental components and analyzed. This provided in-sights into the hidden features of the design. A trade study was performed to find the sensitivity of the lander's overall mass to the variation of several key parameters. For the lander's legs, the location, length, configuration, and number are all parameterized. The size of the impact ring, the radius of the drag plate, and other design features are also parameterized, and all of these features were correlated to the change of mass of the lander. A multi-fidelity design tool used for further investigation of the parameterized lander was developed. As a design was passed down from one level to the next, the fidelity, complexity, accuracy, and run time of the model increased. The low-fidelity model was a highly nonlinear analytical model developed to rapidly predict the mass of each design. The medium and high fidelity models utilized an explicit finite element framework to investigate the performance of various landers upon impact with the surface under a range of landing conditions. This methodology allowed for a large variety of designs to be investigated by the analytical model, which identified designs with the optimum structural mass to payload ratio. As promising designs emerged, investigations in the following higher fidelity models were focused on establishing their reliability and crashworthiness. The developed design tool efficiently modelled and tested the best concepts for any scenario based on critical Venusian mission requirements and constraints. Through this program, the strengths and weaknesses inherent in the Venera-Type landers were thoroughly investigated. Key features identified for the design of robust landers will be used as foundations for the development of the next generation of landers for future exploration missions to Venus.

Schroeder, Kevin↗
NASA NTRS1972

Analysis and testing of high entrainment single nozzle jet pumps with variable mixing tubes

An analytical model was developed to predict the performance characteristics of axisymmetric single-nozzle jet pumps with variable area mixing tubes. The primary flow may be subsonic or supersonic. The computer program uses integral techniques to calculate the velocity profiles and the wall static pressures that result from the mixing of the supersonic primary jet and the subsonic secondary flow. An experimental program was conducted to measure mixing tube wall static pressure variations, velocity profiles, and temperature profiles in a variable area mixing tube with a supersonic primary jet. Static pressure variations were measured at four different secondary flow rates. These test results were used to evaluate the analytical model. The analytical results compared well to the experimental data. Therefore, the analysis is believed to be ready for use to relate jet pump performance characteristics to mixing tube design.

Hickman, K. E.↗
NASA NTRS2013

Induction Heating Model of Cermet Fuel Element Environmental Test (CFEET)

Deep space missions with large payloads require high specific impulse and relatively high thrust to achieve mission goals in reasonable time frames. Nuclear Thermal Rockets (NTR) are capable of producing a high specific impulse by employing heat produced by a fission reactor to heat and therefore accelerate hydrogen through a rocket nozzle providing thrust. Fuel element temperatures are very high (up to 3000 K) and hydrogen is highly reactive with most materials at high temperatures. Data covering the effects of high‐temperature hydrogen exposure on fuel elements are limited. The primary concern is the mechanical failure of fuel elements due to large thermal gradients; therefore, high‐melting‐point ceramics‐metallic matrix composites (cermets) are one of the fuels under consideration as part of the Nuclear Cryogenic Propulsion Stage (NCPS) Advance Exploration System (AES) technology project at the Marshall Space Flight Center. The purpose of testing and analytical modeling is to determine their ability to survive and maintain thermal performance in a prototypical NTR reactor environment of exposure to hydrogen at very high temperatures and obtain data to assess the properties of the non‐nuclear support materials. The fission process and the resulting heating performance are well known and do not require that active fissile material to be integrated in this testing. A small‐scale test bed; Compact Fuel Element Environmental Tester (CFEET), designed to heat fuel element samples via induction heating and expose samples to hydrogen is being developed at MSFC to assist in optimal material and manufacturing process selection without utilizing fissile material. This paper details the analytical approach to help design and optimize the test bed using COMSOL Multiphysics for predicting thermal gradients induced by electromagnetic heating (Induction heating) and Thermal Desktop for radiation calculations.

Gomez, C. F.↗
NASA NTRS2013

Induction Heating Model of Cermet Fuel Element Environmental Test (CFEET)

Deep space missions with large payloads require high specific impulse and relatively high thrust to achieve mission goals in reasonable time frames. Nuclear Thermal Rockets (NTR) are capable of producing a high specific impulse by employing heat produced by a fission reactor to heat and therefore accelerate hydrogen through a rocket nozzle providing thrust. Fuel element temperatures are very high (up to 3000 K) and hydrogen is highly reactive with most materials at high temperatures. Data covering the effects of high‐temperature hydrogen exposure on fuel elements are limited. The primary concern is the mechanical failure of fuel elements due to large thermal gradients; therefore, high‐melting‐point ceramics‐metallic matrix composites (cermets) are one of the fuels under consideration as part of the Nuclear Cryogenic Propulsion Stage (NCPS) Advance Exploration System (AES) technology project at the Marshall Space Flight Center. The purpose of testing and analytical modeling is to determine their ability to survive and maintain thermal performance in a prototypical NTR reactor environment of exposure to hydrogen at very high temperatures and obtain data to assess the properties of the non‐nuclear support materials. The fission process and the resulting heating performance are well known and do not require that active fissile material to be integrated in this testing. A small‐scale test bed; Compact Fuel Element Environmental Tester (CFEET), designed to heat fuel element samples via induction heating and expose samples to hydrogen is being developed at MSFC to assist in optimal material and manufacturing process selection without utilizing fissile material. This paper details the analytical approach to help design and optimize the test bed using COMSOL Multiphysics for predicting thermal gradients induced by electromagnetic heating (Induction heating) and Thermal Desktop for radiation calculations.

Gomez, Carlos F.↗
DOE OSTI2025

Fragme∩t: An Open‐Source Framework for Multiscale Quantum Chemistry Based on Fragmentation

Fragment-based quantum chemistry offers a means to circumvent the nonlinear computational scaling of conventional electronic structure calculations, by partitioning a large calculation into smaller subsystems then considering the many-body interactions between them. Variants of this approach have been used to parameterize classical force fields and machine learning potentials, applications that benefit from interoperability between quantum chemistry codes. However, there is a dearth of software that provides interoperability yet is purpose-built to handle the combinatorial complexity of fragment-based calculations. To fill this void we introduce “Fragme∩t”, an open-source software application that provides a tool for community validation of fragment-based methods, a platform for developing new approximations, and a framework for analyzing many-body interactions. Fragme∩t includes algorithms for automatic fragment generation and structure modification, and for distance- and energy-based screening of the requisite subsystems. Checkpointing, database management, and parallelization are handled internally and results are archived in a portable database. Interfaces to various quantum chemistry engines are easy to write and exist already for Q-Chem, PySCF, xTB, Orca, CP2K, MRCC, Psi4, NWChem, GAMESS, and MOPAC. Applications reported here demonstrate parallel efficiencies around 96% on more than 1000 processors but also showcase that the code can handle large-scale protein fragmentation using only workstation hardware, all with a codebase that is designed to be usable by non-experts. Fragme∩t conforms to modern software engineering best practices and is built upon well established technologies including Python, SQLite, and Ray. The source code is available under the Apache 2.0 license.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Glucuronidation of Methylated Quercetin Derivatives: Chemical and Biochemical Approaches

Botanical supplements derived from grapes are functional in animal model systems for the amelioration of neurological conditions, including cognitive impairment. Rats fed with grape extracts accumulate 3'-O-methyl-quercetin-3-O-β-Dglucuronide (3) in their brains, suggesting 3 as a potential therapeutic agent. To develop methods for the synthesis of 3 and the related 4'-O-methyl-quercetin-7-O-β-D-glucuronide (4), 3-O-methyl-quercetin-3'-O-β-D-glucuronide (5), and 4'-O-methylquercetin-3'-O-β-D-glucuronide (6), which are not found in the brain, we have evaluated both enzymatic semisynthesis and full chemical synthetic approaches. Biocatalysis by mammalian UDP-glucuronosyltransferases generated multiple glucuronidated products from 4'-O-methylquercetin, and is not cost-effective. Chemical synthetic methods, on the other hand, provided good results; 3, 5, and 6 were obtained in six steps at 12, 18, and 30% overall yield, respectively, while 4 was synthesized in five steps at 34% overall yield. Furthermore, a mechanistic study on the unexpected regioselectivity observed in the quercetin glucuronide synthetic steps is also presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1973

Injector design guidelines for gas/liquid propellant systems

Injector design guidelines are provided for gas/liquid propellant systems. Information was obtained from a 30-month applied research program encompassing an analytical, design, and experimental effort to relate injector design parameters to simultaneous attainment of high performance and component (injector/thrust chamber) compatibility for gas/liquid space storable propellants. The gas/liquid propellant combination studied was FLOX (82.6% F2)/ ambient temperature gaseous methane. Design criteria that provide for simultaneous attainment of high performance and chamber compatibility are presented for both injector types. Parametric data are presented that are applicable for the design of circular coaxial and like-doublet injectors that operate with design parameters similar to those employed. However, caution should be exercised when applying these data to propellant combinations whose elements operate in ranges considerably different from those employed in this study.

Falk, A. Y.↗
NASA NTRS1974

Research on development of equations for performance trajectory computation

A computer program for computing the performance trajectory of spacecraft was developed. An analytical study of a minimum fuel flight for high speed aircraft was conducted. The computer program to compute a minimum time reentry into the atmosphere for an Apollo-type capsule is presented. A technical summary of the minimum fuel problem is provided.

Harmon, G. R.↗
DOE OSTI2020

Spent-fuel recycling molecule degradation product standards can be produced with preparative liquid chromatography

Solvent systems used for spent nuclear fuel separation schemes are subject to intense radiation fields from the spent fuel, resulting in a degradation of separation performance over time from both the radiolytic destruction of active compounds (extractants, holdback agents, etc.) and the production of degradation compounds (compounds produced from the destruction of the active compounds). Development of a quantitative understanding of the effects of radiolysis on separations is impeded by a near-complete lack of availability of degradation products from chemical manufacturers. Synthesis of these degradation products through traditional means is both cost and time prohibitive, inhibiting advancement of new fuel separation processes. We hypothesize that comprehensive sets of degradation products can be synthesized using preparative radiolysis, and purified using high performance liquid chromatography in quantities sufficient for unequivocal identification and subsequent use as quantitative analytical studies. Achieving this objective will facilitate development of a much more accurate understanding of radiolysis reactions and their effects on solvent extraction processes, positioning Idaho National Laboratory (INL) in a leadership role in the science of fuel cycle separations. We propose producing these degradation compounds by irradiating concentrated samples of solvent ligands in the INL gamma irradiator, separating the resulting mixture with preparative chromatography, and removing the mobile phase in the separated fractions with a vacuum concentrator. This will yield milligram to gram quantities of purified degradation products, sufficient for fundamental research, at a fraction of the time and cost of synthesis. Facile production of separation molecule degradation products at minimal cost will enable the fundamental research that will accelerate the development of fuel cycles that will ensure the competitiveness of nuclear energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Computer extension and analytic continuation of Stokes' expansion for gravity waves

Stokes' infinitesimal-wave expansion for steady progressive free-surface waves has been extended to high order using a computer to perform the coefficient arithmetic. Stokes' expansion has been found to be incapable of yielding the highest wave for any value of the water depth since convergence is limited by a square-root branch-point some distance short of the maximum. By reformulating the problem using a different independent parameter, the highest waves are obtained correctly. Series summation and analytic continuation are facilitated by the use of Pade approximants. The method is valid in principle for any finite value of the wavelength and solutions of high accuracy can be obtained for most values of the wave height and water depth.

Schwartz, L. W.↗
NASA NTRS1980

Analytical investigation of critical phenomena in MHD power generators

Critical phenomena in the Arnold Engineering Development Center (AEDC) High Performance Demonstration Experiment (HPDE) and the U.S. U-25 Experiment, are analyzed. The performance of a NASA specified 500 MW(th) flow train is analyzed. Critical phenomena analyzed include: Hall voltage overshoots; optimal load schedules; parametric dependence of the electrode voltage drops; boundary layer behavior; near electrode phenomena with finite electrode segmentation; current distribution in the end regions; scale up rules; optimum Mach number distribution; and the effects of alternative cross sectional shapes.

Source record↗
DOE OSTI2022

Semantic Property Graph for Scalable Knowledge Graph Analytics

Graphs are a natural and fundamental representation to describe entities, relationships, activities, and evolution of complex systems. Many domains such as communication, citation, procurement, biology, social media, and transportation can be modeled as a set of entities and their relationships. Resource Description Framework (RDF) and Labeled Property Graph (LPG) are two of the most used data models to encode information in a graph. Both models are similar in terms of using basic graph elements such as nodes and edges but differ in terms of the modeling approach, expressibility, serialization, and target applications. RDF is a flexible data exchange model for expressing information about entities but it tends to a have high memory footprint and inefficient storage, which does not make it a natural choice to perform scalable graph analytics. In contrast, LPG has gained traction as a reliable model to perform scalable graph analytic tasks such as sub-graph matching, network alignment, and real-time knowledge graph query. It provides efficient storage, fast traversal, and flexibility to model various real-world domains. At the same time, the LPG lacks the support of a formal knowledge representation such as an ontology to provide automated knowledge inference. We propose Semantic Property Graph (SPG) as a logical projection of reified RDF into the LPG model. SPG continues to use RDF ontology to define the type hierarchy of the projected graph and validate it against a given ontology. We present a framework to convert reified RDF graphs into SPG using two different computing environments. We also present cloud-based graph migration capabilities using Amazon Web Services.

Purohit, Sumit↗