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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Real-space Kohn–Sham density functional theory for complex energy applications

Real-space Kohn-Sham density functional theory (real-space KS-DFT) enables large-scale electronic structure simulations that is particularly well-suited for the modern high-performance computing (HPC) architectures. This feature article reviews its theoretical foundations, highlights the algorithmic advances and recent developments, and showcases applications in complex nano systems. We aim to provide a perspective on the trajectory of real-space KS-DFT as an emerging tool for computational chemistry and materials science in the exascale era.

Zhang, Zeyi↗
DOE OSTI2026

Unsupervised atomic data mining via multi-kernel graph autoencoders for machine learning force fields

Constructing a chemically diverse dataset while avoiding sampling bias is critical to training efficient and generalizable force fields. However, in computational chemistry and materials science, many common dataset generation techniques are prone to oversampling regions of the potential energy surface. Furthermore, these regions can be difficult to identify and isolate from each other or may not align well with human intuition, making it challenging to systematically remove bias in the dataset. While traditional clustering and pruning (down-sampling) approaches can be useful for this, they can often lead to information loss or a failure to properly identify distinct regions of the potential energy surface due to difficulties associated with the high dimensionality of atomic descriptors. In this work, we introduce the Multi-kernel Edge Attention-based Graph Autoencoder (MEAGraph) model, an unsupervised approach for analyzing atomic datasets. MEAGraph combines multiple linear kernel transformations with attention-based message passing to capture geometric sensitivity and enable effective dataset pruning without relying on labels or extensive training. Demonstrated applications on niobium, tantalum, and iron datasets show that MEAGraph efficiently groups similar atomic environments, allowing for the use of basic pruning techniques for removing sampling bias. This approach provides an effective method for representation learning and clustering that can be used for data analysis, outlier detection, and dataset optimization.

Materials science↗
DOE OSTI2026

Benchmarking the performance of uncertainty quantification methods for neural network-based interatomic potentials

Machine-learned interatomic potentials (ML-IAPs) continue to gain popularity as accurate, computationally efficient replacements for traditional, physics-based interatomic potentials and expensive ab initio methods. Uncertainty quantification (UQ) of ML-IAPs is a growing area of research as UQ is critical in many applications of IAPs, such as developing curated datasets, active learning-based data augmentation, self-improving models, and estimating the uncertainty of molecular dynamics simulations. In this paper, we construct and benchmark a series of different neural network potentials (NNPs) with varying network architectures to determine the performance of these models with respect to both the mean and uncertainty calibration error. Each NNP method is specifically designed to predict either epistemic or aleatoric uncertainty with particular focus on the differences in behavior between the epistemic and aleatoric uncertainty estimates. We benchmark these methods using multiple datasets common in the ML-IAP literature. The results show that the aleatoric uncertainty from single-shot model architectures is a competitive alternative to ensemble-based epistemic uncertainty predictions in regions of sufficient data-density. However, in regions where the representative data is sparse, aleatoric uncertainty models tend to overpredict and epistemic methods tend to underpredict the actual model error. We conclude that the type of UQ is crucial when discussing performance of probabilistic model results as different methods have different performance characteristics depending on the regime in which they are evaluated. Therefore, the type of UQ method should be carefully evaluated against both the data characteristics and requirements for the intended application.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1975

An analysis of communications blackout for Pioneer Venus entry probes

Estimates of the maximum duration of communications blackout are presented for a proposed Pioneer Venus mission involving a multiprobe entry targeted to individual impact sites. Calculations of the inviscid flow about the probes have been made using both finite-rate chemistry and equilibrium chemistry computer codes. Equilibrium boundary-layer calculations including ablation are also presented both with and without the presence of alkali metal contaminants from the heat shield. Methods are described for estimating maximum electron density in the inviscid wake and the recirculation region at the base of the probes. The results presented provide a conservative basis for planning for storage and subsequent telemetry of data during the entry phase of the mission.

Grose, W. L.↗
NASA NTRS1985

NASA's hypersonic fluid and thermal physics program (Aerothermodynamics)

This survey paper gives an overview of NASA's hypersonic fluid and thermal physics program (recently renamed aerothermodynamics). The purpose is to present the elements of, example results from, and rationale and projection for this program. The program is based on improving the fundamental understanding of aerodynamic and aerothermodynamic flow phenomena over hypersonic vehicles in the continuum, transitional, and rarefied flow regimes. Vehicle design capabilities, computational fluid dynamics, computational chemistry, turbulence modeling, aerothermal loads, orbiter flight data analysis, orbiter experiments, laser photodiagnostics, and facilities are discussed.

Graves, R. A.↗
NASA NTRS1986

CELSS science needs

Questions and areas of study that need to be persued in order to develope a Controlled Ecological Life Support System are posed. Research topics needing attention are grouped under various leadings: ecology, genetics, plant pathology, cybernetics, chemistry, computer science, fluid dynamics, optics, and solid-state physics.

Rummel, J. D.↗
NASA NTRS1985

Hypersonic aerothermodynamics status report

This survey paper gives an overview of NASA's Aerothermodynamics program. The purpose is to present the elements of, example results from, and projected technology needs for hypersonic fluid and thermal physics. The NASA program is focused on improving the fundamental understanding of aerodynamic and aerothermodynamic flow phenomena over hypersonic vehicles operating in the continuum, transitional, and free molecule flow regime. Vehicle design capabilities, computational fluid dynamics, computational chemistry, turbulence modeling, aerothermal loading, Shuttle Orbiter flight data analysis, and aerothermal facilities are discussed.

Graves, R. A., Jr.↗
NASA NTRS1987

Civil propulsion technology for the next twenty-five years

The next twenty-five years will see major advances in civil propulsion technology that will result in completely new aircraft systems for domestic, international, commuter and high-speed transports. These aircraft will include advanced aerodynamic, structural, and avionic technologies resulting in major new system capabilities and economic improvements. Propulsion technologies will include high-speed turboprops in the near term, very high bypass ratio turbofans, high efficiency small engines and advanced cycles utilizing high temperature materials for high-speed propulsion. Key fundamental enabling technologies include increased temperature capability and advanced design methods. Increased temperature capability will be based on improved composite materials such as metal matrix, intermetallics, ceramics, and carbon/carbon as well as advanced heat transfer techniques. Advanced design methods will make use of advances in internal computational fluid mechanics, reacting flow computation, computational structural mechanics and computational chemistry. The combination of advanced enabling technologies, new propulsion concepts and advanced control approaches will provide major improvements in civil aircraft.

Rosen, Robert↗
NASA NTRS1987

Strategies for vectorizing the sparse matrix vector product on the CRAY XMP, CRAY 2, and CYBER 205

Large, randomly sparse matrix vector products are important in a number of applications in computational chemistry, such as matrix diagonalization and the solution of simultaneous equations. Vectorization of this process is considered for the CRAY XMP, CRAY 2, and CYBER 205, using a matrix of dimension of 20,000 with from 1 percent to 6 percent nonzeros. Efficient scatter/gather capabilities add coding flexibility and yield significant improvements in performance. For the CYBER 205, it is shown that minor changes in the IO can reduce the CPU time by a factor of 50. Similar changes in the CRAY codes make a far smaller improvement.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1988

Recent advances at NASA in calculating the electronic spectra of diatomic molecules

Advanced entry vehicles, such as the proposed Aero-assisted Orbital Transfer Vehicle, provide new and challenging problems for spectroscopy. Large portions of the flow field about such vehicles will be characterized by chemical and thermal nonequilibrium. Only by considering the actual overlap of the atomic and rotational lines emitted by the species present can the impact of radiative transport within the flow field be assessed correctly. To help make such an assessment, a new computer program is described that can generate high-resolution, line-by-line spectra for any spin-allowed transitions in diatomic molecules. The program includes the matrix elements for the rotational energy and distortion to the fourth order; the spin-orbit, spin-spin, and spin-rotation interactions to first order; and the lambda splitting by a perturbation calculation. An overview of the Computational Chemistry Branch at Ames Research Center is also presented.

Whiting, Ellis E.↗
NASA NTRS1989

Numerical Aerodynamic Simulation

An overview of historical and current numerical aerodynamic simulation (NAS) is given. The capabilities and goals of the Numerical Aerodynamic Simulation Facility are outlined. Emphasis is given to numerical flow visualization and its applications to structural analysis of aircraft and spacecraft bodies. The uses of NAS in computational chemistry, engine design, and galactic evolution are mentioned.

Source record↗
NASA NTRS1992

The future challenge for aeropropulsion

NASA's research in aeropropulsion is focused on improving the efficiency, capability, and environmental compatibility for all classes of future aircraft. The development of innovative concepts, and theoretical, experimental, and computational tools provide the knowledge base for continued propulsion system advances. Key enabling technologies include advances in internal fluid mechanics, structures, light-weight high-strength composite materials, and advanced sensors and controls. Recent emphasis has been on the development of advanced computational tools in internal fluid mechanics, structural mechanics, reacting flows, and computational chemistry. For subsonic transport applications, very high bypass ratio turbofans with increased engine pressure ratio are being investigated to increase fuel efficiency and reduce airport noise levels. In a joint supersonic cruise propulsion program with industry, the critical environmental concerns of emissions and community noise are being addressed. NASA is also providing key technologies for the National Aerospaceplane, and is studying propulsion systems that provide the capability for aircraft to accelerate to and cruise in the Mach 4-6 speed range. The combination of fundamental, component, and focused technology development underway at NASA will make possible dramatic advances in aeropropulsion efficiency and environmental compatibility for future aeronautical vehicles.

Rosen, Robert↗
NASA NTRS1992

Issues and approach to develop validated analysis tools for hypersonic flows: One perspective

Critical issues concerning the modeling of low-density hypervelocity flows where thermochemical nonequilibrium effects are pronounced are discussed. Emphasis is on the development of validated analysis tools. A description of the activity in the Ames Research Center's Aerothermodynamics Branch is also given. Inherent in the process is a strong synergism between ground test and real-gas computational fluid dynamics (CFD). Approaches to develop and/or enhance phenomenological models and incorporate them into computational flow-field simulation codes are discussed. These models have been partially validated with experimental data for flows where the gas temperature is raised (compressive flows). Expanding flows, where temperatures drop, however, exhibit somewhat different behavior. Experimental data for these expanding flow conditions are sparse; reliance must be made on intuition and guidance from computational chemistry to model transport processes under these conditions. Ground-based experimental studies used to provide necessary data for model development and validation are described. Included are the performance characteristics of high-enthalpy flow facilities, such as shock tubes and ballistic ranges.

Deiwert, George S.↗
NASA NTRS1992

Development of nontoxic heat transport fluids for habitat two-phase thermal control systems

A computational chemistry approach based on pattern recognition techniques is used to correlate molecules thermodynamic and chemical properties with its molecular structure. The potential to develop a suitable two-phase nontoxic heat transport working fluid for the spacecraft habitat environment is discussed. It is concluded that the perfluorocarbons represent a potentially useful class to consider as a source of the working fluids because of their low toxicity, thermal stability, and chemical inertness. The ADAPT software program is considered to be adequate to make structural and property predictions.

Parrish, Clyde F.↗
NASA NTRS1993

Issues and approach to develop validated analysis tools for hypersonic flows: One perspective

Critical issues concerning the modeling of low density hypervelocity flows where thermochemical nonequilibrium effects are pronounced are discussed. Emphasis is on the development of validated analysis tools, and the activity in the NASA Ames Research Center's Aerothermodynamics Branch is described. Inherent in the process is a strong synergism between ground test and real gas computational fluid dynamics (CFD). Approaches to develop and/or enhance phenomenological models and incorporate them into computational flowfield simulation codes are discussed. These models were partially validated with experimental data for flows where the gas temperature is raised (compressive flows). Expanding flows, where temperatures drop, however, exhibit somewhat different behavior. Experimental data for these expanding flow conditions is sparse and reliance must be made on intuition and guidance from computational chemistry to model transport processes under these conditions. Ground based experimental studies used to provide necessary data for model development and validation are described. Included are the performance characteristics of high enthalpy flow facilities, such as shock tubes and ballistic ranges.

Deiwert, George S.↗
NASA NTRS1994

The Technical Information Library: TIB

The Technische Informationsbibliothek Hannover (TIB) is the German national central library for all areas of technology and related sciences, especially chemistry, computer science, mathematics, and physics. The TIB acquires and makes available a comprehensive collection of conventional and non-conventional literature, especially foreign material, with particular emphasis on specialized new publications which are difficult to obtain or in difficult languages.

Rosemann, Uwe↗
NASA NTRS1994

Electronic access to ONREUR/ONRAISIA S and T reports

The Office of Naval Research maintains two foreign field offices in London, England and in Tokyo, Japan. These offices survey world-wide findings, trends and achievements in science and technology. These offices maintain liaison between U.S. Navy and foreign scientific research and development organizations conducting programs of naval interest. Expert personnel survey foreign scientific and technical activities, identify new directions and progress of potential interest, and report their findings. Report topics cover a broad range of basic scientific thrusts in mathematics, physics, chemistry, computer science, and oceanography, as well as advances in technologies such as electronics, materials, optics, and robotics. These unclassified reports will be made available via the Internet in 1995, replacing hard-copy publication.

Mccluskey, William↗
NASA NTRS1996

Emission Spectral Measurements in the Plenum of an Arc Jet Wind Tunnel

Arc jet wind tunnel facilities are used to evaluate thermal protection system materials for re-entry vehicles. The high speed, high temperature flowfield generated by the arc jet can simulate the extreme aerodynamic heating environment experienced during re-entry so that the survivability of heat shield materials and performance of various designs options can be tested. Although the re-entry heating environment can be approximated in the arc jet facility, the flowfield only partially simulates the actual re-entry flight conditions. Reynolds numbers are not matched so that surface shear stress distributions and mass transfer rates due to ablation or other mechanisms are not modeled correctly. Unlike flight conditions the arc freestream air is in non-equilibrium because of the rapid expansion that occurs in the supersonic nozzle. To properly study the actual re-entry flow environment, computational fluid dynamics, computational chemistry and radiation models must be used. Arc jet tunnel tests serve to validate these models. To perform accurate simulations inlet and boundary-conditions are needed, which come from measurements of the flowfield. The present study is concerned with measurements in the plenum region of an arc heater. In the past, conditions in the arc heater flowfield have been predicted using simulations since conventional measurement techniques could not be used in the harsh extremely high temperature environment. The present study is part of a recent push to utilize optical techniques to help better characterize the arc jet flowfields. Emission measurements have been made in the shock layer and the constrictor section of the arc heater to determine temperatures and species number densities. LIF measurements have been made in the free stream to determine temperature and velocity.

Donohue, Jim↗