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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Computer control of a scanning electron microscope for digital image processing of thermal-wave images

Using a recently developed technology called thermal-wave microscopy, NASA Lewis Research Center has developed a computer controlled submicron thermal-wave microscope for the purpose of investigating III-V compound semiconductor devices and materials. This paper describes the system's design and configuration and discusses the hardware and software capabilities. Knowledge of the Concurrent 3200 series computers is needed for a complete understanding of the material presented. However, concepts and procedures are of general interest.

Gilbert, Percy↗
DOE OSTI2020

Sustainability, Feasibility, and Economics of a Fuel Cell-Powered Data Center

Data centers, used for cloud computing or data storage, consume huge amounts of power and are increasing rapidly in number, and consequently, this increase in power consumption has raised concerns with green and sustainable energy supplies to minimize carbon emissions. Significant renewable power can be a carbon-free energy source to reduce the carbon footprint of a data center; however, direct integration of wind and solar power with data center causes concern of the power quality for uninterrupted power supply to computer servers. The reliable power supply can be accomplished by using power produced from fuel cells fueled by hydrogen. If fed with hydrogen derived from renewable sources, fuel cells will realize carbon-free data centers. This presentation shows various renewable-integration scenarios to meet reliable and sustainable power requirements for a data center.

25 ENERGY STORAGE↗
DOE OSTI2021

Efficient exascale discretizations: High-order finite element methods

Efficient exploitation of exascale architectures requires rethinking of the numerical algorithms used in many large-scale applications. These architectures favor algorithms that expose ultra fine-grain parallelism and maximize the ratio of floating point operations to energy intensive data movement. One of the few viable approaches to achieve high efficiency in the area of PDE discretizations on unstructured grids is to use matrix-free/partially assembled high-order finite element methods, since these methods can increase the accuracy and/or lower the computational time due to reduced data motion. In this paper we provide an overview of the research and development activities in the Center for Efficient Exascale Discretizations (CEED), a co-design center in the Exascale Computing Project that is focused on the development of next-generation discretization software and algorithms to enable a wide range of finite element applications to run efficiently on future hardware. CEED is a research partnership involving more than 30 computational scientists from two US national labs and five universities, including members of the Nek5000, MFEM, MAGMA and PETSc projects. We discuss the CEED co-design activities based on targeted benchmarks, miniapps and discretization libraries and our work on performance optimizations for large-scale GPU architectures. We also provide a broad overview of research and development activities in areas such as unstructured adaptive mesh refinement algorithms, matrix-free linear solvers, high-order data visualization, and list examples of collaborations with several ECP and external applications.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2001

Improving the Capture and Re-Use of Data with Wearable Computers

At the Goddard Space Flight Center, members of the Real-Time Software Engineering Branch are developing a wearable, wireless, voice-activated computer for use in a wide range of crosscutting space applications that would benefit from having instant Internet, network, and computer access with complete mobility and hands-free operations. These applications can be applied across many fields and disciplines including spacecraft fabrication, integration and testing (including environmental testing), and astronaut on-orbit control and monitoring of experiments with ground based experimenters. To satisfy the needs of NASA customers, this wearable computer needs to be connected to a wireless network, to transmit and receive real-time video over the network, and to receive updated documents via the Internet or NASA servers. The voice-activated computer, with a unique vocabulary, will allow the users to access documentation in a hands free environment and interact in real-time with remote users. We will discuss wearable computer development, hardware and software issues, wireless network limitations, video/audio solutions and difficulties in language development.

Pfarr, Barbara↗
NASA NTRS1973

Diffraction studies applicable to 60-foot microwave research facilities

The principal features of this document are the analysis of a large dual-reflector antenna system by vector Kirchhoff theory, the evaluation of subreflector aperture-blocking, determination of the diffraction and blockage effects of a subreflector mounting structure, and an estimate of strut-blockage effects. Most of the computations are for a frequency of 15.3 GHz, and were carried out using the IBM 360/91 and 360/95 systems at Goddard Space Flight Center. The FORTRAN 4 computer program used to perform the computations is of a general and modular type so that various system parameters such as frequency, eccentricity, diameter, focal-length, etc. can be varied at will. The parameters of the 60-foot NRL Ku-band installation at Waldorf, Maryland, were entered into the program for purposes of this report. Similar calculations could be performed for the NELC installation at La Posta, California, the NASA Wallops Station facility in Virginia, and other antenna systems, by a simple change in IBM control cards. A comparison is made between secondary radiation patterns of the NRL antenna measured by DOD Satellite and those obtained by analytical/numerical methods at a frequency of 7.3 GHz.

Schmidt, R. F.↗
DOE OSTI2026

Prospects for detecting UF6 hydrolysis intermediates by mass spectrometry, resonance Raman, and NQR spectroscopy

Simulations are performed to consider several spectrometric and spectroscopic candidates for elucidating the mechanism of the hydrolysis of uranium hexafluoride (UF6). This study is among the first to benchmark the def-mTZVP basis sets for actinide-containing molecules, and it is shown to be a suitable basis set for surveying geometrical structures and vibrational spectra when used in conjunction with density functional theory. An experiment is proposed coupling mass spectrometric ion selection with vibrational spectroscopy, and supporting infrared and Raman spectral simulations demonstrate that ionization blue-shifts bands and can change their qualitative features. Ultraviolet resonance Raman is shown to have good prospects for discriminating U–O–U bridged intermediates, evidence for which was observed recently [L. E. McNamara et al., J. Phys. Chem. A 130, 775–786 (2026)]. As a more speculative approach, we also consider the prospect of addressing 233U or 235U nuclei by quadrupole resonance (NQR) spectroscopy for assigning early stage intermediate complexes. In doing so, we provide a first order-of-magnitude estimate for the collision-induced NQR signal for the UF6 dimer, which is of interest for the interpretation of a fast decoherence time observed in liquid-phase nuclear magnetic resonance. Having provided critical insights into the formation and stability of UF6 hydrolysis intermediates in previous studies, this computational spectroscopy survey is expected to help guide and expedite future laboratory campaigns.

Lutz, Jesse J. [Center for Computing Research, San↗
DOE OSTI2025

Effective field theories for collective excitations of atomic nuclei

Collective modes emerge as the relevant degrees of freedom that govern low-energy excitations of atomic nuclei. These modes—rotations, pairing rotations, and vibrations—are separated in energy from non-collective excitations, making it possible to describe them in the framework of effective field theory. Rotations and pairing rotations are the remnants of Nambu–Goldstone modes from the emergent breaking of rotational symmetry and phase symmetries in finite deformed and finite superfluid nuclei, respectively. The symmetry breaking severely constrains the structure of low-energy Lagrangians and thereby clarifies what is essential and simplifies the description. The approach via effective field theories exposes the essence of nuclear collective excitations and is defined with a breakdown scale in mind. This permits one to make systematic improvements and to estimate and quantify uncertainties. Effective field theories of collective excitations have been used to compute spectra, transition rates, and other matrix elements of interest. In particular, predictions of the nuclear matrix element for neutrinoless double beta decay then come with quantified uncertainties. This review summarizes these results and also compares the approach via effective field theories to well-known models and ab initio computations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2020

Laboratory For Atmospheres 1996 Annual Report

A broad and vigorous science program in NASA is vital for the advancement of knowledge through space research.Scientists at NASA in collaboration with outside scientists play a key role in conceiving new space missions, providing mission requirements, and carrying out research oriented towards explaining the behavior of Earth's and other planetary systems. NASA scientists also supply outside scientists with technical assistance and scientific data.The Laboratory for Atmospheres serves as the focal point of a broad theoretical and experimental research program. The goal of the program is to study all aspects of the atmospheres of the Earth and other planets, including their structural, dynamical, radiative, and chemical properties. The Laboratory is one of four science laboratories of the at the Goddard Space Flight Center (GSFC). The Laboratory is located in Greenbelt, MD along with the and the. , located in New York, NY, is the fourth science Laboratory in the Directorate. The Directorate also includes the Global Change Data Center and the Space Data and Computing Division (SDCD). The GSFC is the lead center for science and management of the, which is one of the four NASA enterprises. Earth Sciences Directorate Laboratory for Terrestrial Physics Laboratory for Hydrospheric Processes The Goddard Institute for Space Studies (GISS) Mission to Planet Earth (MTPE)This report is a general statement of the purpose and philosophy of the Laboratory and of its role within NASA. It also includes a broad description of the research areas; information on human resources, scientific interactions, and outreach activities with the outside community; and a selection of the major accomplishments achieved in the Laboratory in calendar year 1996.

Steven E. Platnick↗
NASA NTRS1973

Approximate thermochemical tables for some C-H and C-H-O species

Approximate thermochemical tables are presented for some C-H and C-H-O species and for some ionized species, supplementing the JANAF Thermochemical Tables for application to finite-chemical-kinetics calculations. The approximate tables were prepared by interpolation and extrapolation of limited available data, especially by interpolations over chemical families of species. Original estimations have been smoothed by use of a modification for the CDC-6600 computer of the Lewis Research Center PACl Program which was originally prepared for the IBM-7094 computer Summary graphs for various families show reasonably consistent curvefit values, anchored by properties of existing species in the JANAF tables.

Bahn, G. S.↗
NASA NTRS1995

Application of essentially nonoscillatory methods to aeroacoustic flow problems

A finite-difference essentially nonoscillatory (ENO) method has been applied to several of the problems prescribed for the workshop sponsored jointly by the Institute for Computer Applications in Science and Engineering and by NASA Langley Research Center entitled 'Benchmark Problems in Computational Aeroacoustics'. The workshop focused on computational challenges specific to aeroacoustics. Among these are long-distance propagation of a short-wavelength disturbance, propagation of small-amplitude disturbances, and nonreflective boundary conditions. The shock capturing-capability inherent to the ENO method effectively eliminates oscillations near shock waves without the need to add and tune dissipation or filter terms. The method-of-lines approach allows the temporal and spatial operators to be chosen separately in accordance with the demands of a particular problem. The ENO method was robust and accurate for all problems in which the propagating wave was resolved with 8 or more points per wavelength. The finite-wave-model boundary condition, a local nonlinear acoustic boundary condition, performed well for the one-dimensional problems. The buffer-domain approach performed well for the two-dimensional test problem. The amplitude of nonphysical reflections were less than 1 percent of the exiting wave's amplitude.

Atkins, Harold L.↗
NASA NTRS1997

Production Support Flight Control Computers: Research Capability for F/A-18 Aircraft at Dryden Flight Research Center

NASA Dryden Flight Research Center (DFRC) is working with the United States Navy to complete ground testing and initiate flight testing of a modified set of F/A-18 flight control computers. The Production Support Flight Control Computers (PSFCC) can give any fleet F/A-18 airplane an in-flight, pilot-selectable research control law capability. NASA DFRC can efficiently flight test the PSFCC for the following four reasons: (1) Six F/A-18 chase aircraft are available which could be used with the PSFCC; (2) An F/A-18 processor-in-the-loop simulation exists for validation testing; (3) The expertise has been developed in programming the research processor in the PSFCC; and (4) A well-defined process has been established for clearing flight control research projects for flight. This report presents a functional description of the PSFCC. Descriptions of the NASA DFRC facilities, PSFCC verification and validation process, and planned PSFCC projects are also provided.

Carter, John F.↗
NASA NTRS2010

NASA Rotor 37 CFD Code Validation: Glenn-HT Code

In order to advance the goals of NASA aeronautics programs, it is necessary to continuously evaluate and improve the computational tools used for research and design at NASA. One such code is the Glenn-HT code which is used at NASA Glenn Research Center (GRC) for turbomachinery computations. Although the code has been thoroughly validated for turbine heat transfer computations, it has not been utilized for compressors. In this work, Glenn-HT was used to compute the flow in a transonic compressor and comparisons were made to experimental data. The results presented here are in good agreement with this data. Most of the measures of performance are well within the measurement uncertainties and the exit profiles of interest agree with the experimental measurements.

Ameri, Ali A.↗
NASA NTRS1988

The CSM testbed software system: A development environment for structural analysis methods on the NAS CRAY-2

The Computational Structural Mechanics (CSM) Activity at Langley Research Center is developing methods for structural analysis on modern computers. To facilitate that research effort, an applications development environment has been constructed to insulate the researcher from the many computer operating systems of a widely distributed computer network. The CSM Testbed development system was ported to the Numerical Aerodynamic Simulator (NAS) Cray-2, at the Ames Research Center, to provide a high end computational capability. This paper describes the implementation experiences, the resulting capability, and the future directions for the Testbed on supercomputers.

Gillian, Ronnie E.↗
DOE OSTI2024

Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials

The accurate simulation of complex biochemical phenomena has historically been hampered by the computational requirements of high-fidelity molecular-modeling techniques. Quantum mechanical methods, such as ab initio wave-function (WF) theory, deliver the desired accuracy, but have impractical scaling for modeling biosystems with thousands of atoms. Combining molecular fragmentation with MP2 perturbation theory, this study presents an innovative approach that enables biomolecular-scale ab initio molecular dynamics (AIMD) simulations at WF theory level. Leveraging the resolution-of-the-identity approximation for Hartree-Fock and MP2 gradients, our approach eliminates computationally intensive four-center integrals and their gradients, while achieving near-peak performance on modern GPU architectures. The introduction of asynchronous time steps minimizes time step latency, overlapping computational phases and effectively mitigating load imbalances. Utilizing up to 9,400 nodes of Frontier and achieving 59% (1006.7 PFLOP/s) of its double-precision floating-point peak, our method enables us to break the million-electron and 1EFLOP/s barriers for AIMD simulations with quantum accuracy.

Kurzak, Jakub↗
DOE OSTI2021

Using Pilot Jobs and CernVM File System for Simplified Use of Containers and Software Distribution

High Energy Physics (HEP) experiments entail an abundance of computing resources, i.e. sites, to run simulations and analyses by processing data. This requirement is fulfilled by local batch farms, grid sites, private/commercial clouds, and supercomputing centers via High Throughput Computing (HTC). The growing needs of such experiments and resources being prone to trends of heterogeneity make it difficult for physicists to handle these resources directly. Additionally, HEP collaborations heavily rely on data and software releases, typically in the order of tens of gigabytes, while conducting simulations and analyses. Hence, aspects of scalability, reliability, and maintenance become crucial with regards to the distribution of the necessary data and software stack. The GlideinWMS [4] framework helps with the resource management problem by using pilot jobs, aka Glideins, to provision reliable elastic virtual clusters. Glideins are submitted to unreliable heterogeneous resources which are validated and customized by the Glideins to make the worker nodes available for end-user job execution. On the other hand, the CernVM File System (CernVM-FS or CVMFS) [1] helps with data distribution. It is a write-once, read-everywhere filesystem used to deploy scientific software to thousands of nodes on a worldwide distributed computing infrastructure. CVMFS is based on the Hyper Text Transfer Protocol and has been widely used within the particle physics community for (1) distributing experiment software and data such as calibrations, and (2) facilitating containerization by efficiently hosting container images along with providing containerization software, especially Singularity [3] GlideinWMS relies on CVMFS installed locally on the computing resources to satisfy the experiments' software needs. This requires system administrators' effort to install and maintain CVMFS at the sites and limits the use of sites, especially HPC resources, that do not have CVMFS installed. This poster presents a solution, taking advantage of Glideins to provide CVMFS at most sites without the need for a local installation. Doing so expands the pool of resources available for HEP experiments and reduces the effort of system administrators for current resources. Additionally, the proposed solution allows GlideinWMS to also start Singularity [3], a containerization software that can run unprivileged, on sites where neither CVMFS nor Singularity are available, including HPC sites. The benefits provided by this solution are: (1) lower overhead for site administrators in that they have less software to install, (2) an expanded pool of resources that run user jobs with easy access to software and data provided by CVMFS, thus making life easier for the scientists, and (3) improved flexibility to use HPC resources by enabling GlideinWMS pilot jobs to support HPC sites.

Urs, Namratha↗
DOE OSTI2024

Nitrogen Vacancy Centers in Diamond for Stress Sensing Applications: Theory and Experiments

Sensing of stress under high elevated environmental conditions with high resolution has critical importance for range of applications including earth’s subsurface scanning and geological CO2 storage monitoring. Using first principles density functional theory (DFT) approach combined with the theoretical modelling of low energy Hamiltonian, here we investigate a novel approach to detect unprecedented level of pressure by taking advantage of solid-state electron’s spin of Nitrogen vacancy (NV) centers in nanodiamond. We computationally explore the effect of strain on the defect band edges and band gaps by varying the lattice parameters of diamond supercell hosting a single NV center. A low energy Hamiltonian is developed that includes effect of stress on the energy level of ±1 spin manifold at the ground state. By quantifying the energy level shift and split, we predict the pressure sensing of up to 0.3 MPa/√Hz. We show superiority of the quantum sensing over traditional optical sensing techniques by discussing our results from DFT and theoretical modelling for the frequency shift per unit pressure. The proposed quantum stress sensing could be useful to measure earth’s subsurface vibrations. Our results open avenues for development of sensing technology with a high sensitivity and resolution under extreme pressure conditions that potentially has a wider applicability than existing pressure sensing technologies.

Paudel, Hari P.↗
NASA NTRS1964

Heat transfer computer programs

On May 7, 1964, at the invitation of Dr. Raymond L. Bisplinghoff, Associate Administrator for Advanced Research and Technology, a confer­ence was held in NASA Headquarters, on the subject "Heat Transfer Computer Programs." The conference was one of several held in Headquarters during the first half of 1964 for review and planning of NASA's research program on space vehicle thermal radiation and temperature control. The conference brought about a useful interchange of information between the NASA Centers, including JPL, on computer programs which had been developed for the thermal design of spacecraft. The conferees concluded that in addition to our annual conference in this area, a useful con­tinuing exchange of information could be through the establishment of a quarterly newsletter issued from Headquarters describing, current efforts. Such a newsletter, on heat transfer. computer programs, has been established and it is hope that the publication of the present proceedings will be a further milestone in advancing the technology of using electronic computers as a tool in the thermal design of space vehicles. The present volume includes all of the formal presentations made by staff members of the various NASA Centers. Their cooperation, which led to a highly successful conference, is greatly appreciated.

SATELLITE↗
DOE OSTI2025

MaTableGPT: GPT‐Based Table Data Extractor from Materials Science Literature

Abstract Efficiently extracting data from tables in the scientific literature is pivotal for building large‐scale databases. However, the tables reported in materials science papers exist in highly diverse forms; thus, rule‐based extractions are an ineffective approach. To overcome this challenge, the study presents MaTableGPT, which is a GPT‐based table data extractor from the materials science literature. MaTableGPT features key strategies of table data representation and table splitting for better GPT comprehension and filtering hallucinated information through follow‐up questions. When applied to a vast volume of water splitting catalysis literature, MaTableGPT achieves an extraction accuracy (total F1 score) of up to 96.8%. Through comprehensive evaluations of the GPT usage cost, labeling cost, and extraction accuracy for the learning methods of zero‐shot, few‐shot, and fine‐tuning, the study presents a Pareto‐front mapping where the few‐shot learning method is found to be the most balanced solution owing to both its high extraction accuracy (total F1 score >95%) and low cost (GPT usage cost of 5.97 US dollars and labeling cost of 10 I/O paired examples). The statistical analyses conducted on the database generated by MaTableGPT revealed valuable insights into the distribution of the overpotential and elemental utilization across the reported catalysts in the water splitting literature.

Yi, Gyeong Hoon [Computational Science Research Ce↗