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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

On the origin of extinction in the Coma cluster of galaxies

Visual extinction of distant clusters seen through the Coma cluster seem to suggest that dust may be present in the hot x ray emitting intracluster gas. However, the Infrared Astronomy Satellite (IRAS) failed to detect any infrared emission from the cluster at the level expected from the extinction measurements. Researchers carried out a detailed analysis of the properties of intracluster dust in the context of a model which includes continuous injection of dust by the cluster galaxies, grain destruction by sputtering, and transient grain heating by the hot plasma. Computed infrared fluxes are in agreement with the upper limit obtained from the IRAS. The calculations, and the constraint implied by the IRAS observations, suggest that the intracluster dust must be significantly depleted compared to interstellar abundances. Researchers discuss possible explanations for the discrepancy between the observed visual extinction and the IRAS upper limit.

Rephaeli, Y.↗
NASA NTRS1993

The three-dimensional Multi-Block Advanced Grid Generation System (3DMAGGS)

As the size and complexity of three dimensional volume grids increases, there is a growing need for fast and efficient 3D volumetric elliptic grid solvers. Present day solvers are limited by computational speed and do not have all the capabilities such as interior volume grid clustering control, viscous grid clustering at the wall of a configuration, truncation error limiters, and convergence optimization residing in one code. A new volume grid generator, 3DMAGGS (Three-Dimensional Multi-Block Advanced Grid Generation System), which is based on the 3DGRAPE code, has evolved to meet these needs. This is a manual for the usage of 3DMAGGS and contains five sections, including the motivations and usage, a GRIDGEN interface, a grid quality analysis tool, a sample case for verifying correct operation of the code, and a comparison to both 3DGRAPE and GRIDGEN3D. Since it was derived from 3DGRAPE, this technical memorandum should be used in conjunction with the 3DGRAPE manual (NASA TM-102224).

Alter, Stephen J.↗
NASA NTRS1999

Development of a Three-Dimensional PSE Code for Compressible Flows: Stability of Three-Dimensional Compressible Boundary Layers

A program is developed to investigate the linear stability of three-dimensional compressible boundary layer flows over bodies of revolutions. The problem is formulated as a two dimensional (2D) eigenvalue problem incorporating the meanflow variations in the normal and azimuthal directions. Normal mode solutions are sought in the whole plane rather than in a line normal to the wall as is done in the classical one dimensional (1D) stability theory. The stability characteristics of a supersonic boundary layer over a sharp cone with 50 half-angle at 2 degrees angle of attack is investigated. The 1D eigenvalue computations showed that the most amplified disturbances occur around x(sub 2) = 90 degrees and the azimuthal mode number for the most amplified disturbances range between m = -30 to -40. The frequencies of the most amplified waves are smaller in the middle region where the crossflow dominates the instability than the most amplified frequencies near the windward and leeward planes. The 2D eigenvalue computations showed that due to the variations in the azimuthal direction, the eigenmodes are clustered into isolated confined regions. For some eigenvalues, the eigenfunctions are clustered in two regions. Due to the nonparallel effect in the azimuthal direction, the eigenmodes are clustered into isolated confined regions. For some eigenvalues, the eigenfunctions are clustered in two regions. Due to the nonparallel effect in the azimuthal direction, the most amplified disturbances are shifted to 120 degrees compared to 90 degrees for the parallel theory. It is also observed that the nonparallel amplification rates are smaller than that is obtained from the parallel theory.

Balakumar, P.↗
NASA NTRS2004

Research on Spectroscopy, Opacity, and Atmospheres

I propose to continue providing observers with basic data for interpreting spectra from stars, novas, supernovas, clusters, and galaxies. These data will include allowed forbidden line lists both laboratory and computed, for the first five to ten ions of all atoms and for all relevant diatomic molecules. I will eventually expend to all ions of the first thirty elements to treat far UV end X-ray spectra, and for envelope opacities. I also include triatomic molecules providing by other researchers. I have made CDs with Partridge and Schwanke's water data for work on M stars.The luna data also serve as input to my model atmosphere and synthesis programs that generated energy distributions, photometry, limb darkening, and spectra that can be used for planning observations and for fitting observed spectra. The spectrum synthesis programs produce detailed plots with the line identified. Grids of stellar spectra can be used for radial velocity-, rotation-, or abundance templates and for population synthesis. I am fitting spectra of bright stars to test the data and to produce atlases to guide observer. For each star the whole spectrum is computed from the UV to the far IR. The line data, opacities, models, spectra, and programs are freely distributed on CDs and on my web site and represent a unique resource for many NASA programs.

Oliversen, Ronald↗
NASA NTRS2008

Benchmark Comparison of Dual- and Quad-Core Processor Linux Clusters with Two Global Climate Modeling Workloads

This viewgraph presentation details the science and systems environments that NASA High End computing program serves. Included is a discussion of the workload that is involved in the processing for the Global Climate Modeling. The Goddard Earth Observing System Model, Version 5 (GEOS-5) is a system of models integrated using the Earth System Modeling Framework (ESMF). The GEOS-5 system was used for the Benchmark tests, and the results of the tests are shown and discussed. Tests were also run for the Cubed Sphere system, results for these test are also shown.

McGalliard, James↗
DOE OSTI2024

Monte Carlo Explicitly Correlated Second-Order Many-Body Green’s Function Calculations of Semiconductor Band Gaps

A systematically converging series of ab initio, post-density-functional, size-consistent, electron-correlated approximations is desired for predictive computing of felectronic band structures of insulating, semiconducting, and metallic solids. A series that meets all of these desiderata (except the applicability to metals) is ab initio many-body Green's function theory based on Gaussian-type-orbital (GTO) basis sets. Here, its leading-order approximation, the second-order Green's function (GF2) method in the diagonal and frequency-independent approximations with the aug-cc-pVDZ basis set, is applied to the fundamental band gaps of three semiconductors (diamond, silicon, and silicon carbide in the zincblende structure) using cluster models. Corrections are made to the basis-set-incompleteness errors by the explicit-correlation (F12) ansatz (GF2-F12) for the valence band edges. The crystals are modeled as surface-passivated clusters of increasing sizes, whose wave functions are expanded by up to 2709 GTO basis functions. Immense computational costs of these calculations are overcome by the highly scalable stochastic algorithm of the Monte Carlo GF2-F12 method, whose operation cost per state increases only as a cubic power of system size, which has a tiny memory footprint and easily achieves near-perfect parallel efficiency on thousands of CPUs or on hundreds of GPUs. The correlated, F12-corrected highest-occupied and lowest-unoccupied molecular-orbital energy (HOMO-LUMO) gap is 5.78 ± 0.07 eV for C 87 H 76 as compared with the experimental value of the fundamental (indirect) band gap of bulk diamond at 5.48 eV. The correlated, F12-corrected HOMO-LUMO gaps for Si 75 H 76 and Si 32 C 43 H 76 are 2.56 ± 0.15 eV and 3.50 ± 0.12 eV, respectively, which are expected to decrease further with increasing cluster sizes. As a result, the experimental fundamental (indirect) band gaps of bulk silicon and silicon carbide are 1.17 eV and 2.42 eV, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Stochastic tensor contraction for quantum chemistry

Many computational methods in ab initio quantum chemistry are formulated in terms of high-order tensor contractions, whose cost determines the size of system that can be studied. We introduce stochastic tensor contraction to perform such operations with greatly reduced cost, and present its application to the gold-standard quantum chemistry method, coupled cluster theory with up to perturbative triples. For total energy errors more stringent than chemical accuracy, we reduce the computational scaling to that of mean-field theory, while starting to approach the mean-field absolute cost, thereby challenging the existing cost-to-accuracy landscape. Benchmarks against state-of-the-art local correlation approximations further show that we achieve an order-of-magnitude improvement in both total computation time and error, with significantly reduced sensitivity to system dimensionality and electron delocalization. We conclude that stochastic tensor contraction is a powerful computational primitive to accelerate a wide range of quantum chemistry.

Chemical Physics (physics.chem-ph)↗
DOE OSTI2022

Hybrid quantum-classical approach for coupled-cluster Green's function theory

The three key elements of a quantum simulation are state preparation, time evolution, and measurement. While the complexity scaling of time evolution and measurements are well known, many state preparation methods are strongly system-dependent and require prior knowledge of the system's eigenvalue spectrum. Here, we report on a quantum-classical implementation of the coupled-cluster Green's function (CCGF) method, which replaces explicit ground state preparation with the task of applying unitary operators to a simple product state. While our approach is broadly applicable to many models, we demonstrate it here for the Anderson impurity model (AIM). The method requires a number of T gates that grows as O ( N 5 ) per time step to calculate the impurity Green's function in the time domain, where N is the total number of energy levels in the AIM. Since the number of T gates is analogous to the computational time complexity of a classical simulation, we achieve an order of magnitude improvement over a classical CCGF calculation of the same order, which requires O ( N 6 ) computational resources per time step.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1993

Optical and near infrared photometry of Butcher-Oemler clusters

Rich clusters of galaxies at moderate redshifts (z approx. .3) have a larger proportion of optically blue galaxies than their low redshift counterparts. Spectroscopic examination of the blue galaxies by various authors has shown that the blue galaxies are generally Seyferts, show evidence for recent star formation, or are foreground objects. Unfortunately, spectroscopy is too time consuming to be used on large samples. Thus, we have looked for a way to separate Seyferts, starbursts, ellipticals and nonmembers using photometry alone. Five moderate redshift clusters, Abell numbers 777, 963, 1758, 1961 and 2218, have been observed in the V, R and K bands. We model the spectral energy distributions of various kinds of galaxies found in clusters and derive observed colors. We have modeled the spectral energy distributions (SED) of several kinds of galaxies and compute their colors as a function of redshift. We expect to see ellipticals, spirals, starbursts, post-starburst and Seyfert galaxies. The SED of elliptical and Sbc galaxies was observed by Rieke and Rieke. The SEDs for the starburst galaxies was created by adding a reddened 10(exp 8) year old burst to a spiral galaxy SED. The post-starburst (E+A) galaxy SEDs are composed of a slightly reddened 10(exp 9) year old burst and elliptical galaxy SED. SEDs for the Seyferts were created by adding a v(exp -1.1) power law, and a hot dust thermal spectrum to the Sbc. From the SEDs the colors of galaxies at various redshifts with assorted filters were computed. Lilly & Gunn (1985) have optical and infrared photometry for a sample of galaxies in CL0024+1654 observed spectroscopically by Dressler, Gunn and Schneider (1985). We have used this data to choose the most appropriate SEDs for our starburst and post-starburst models. The most likely explanation for the optically blue colors in most cluster galaxies is star formation. Very few galaxies lie in the Seyfert locus. Abel 1758 has more Seyfert candidates than the other clusters, we observed. It seems possible to roughly sort types of galaxies in clusters by color alone. The cluster population seems to vary considerably between clusters, but our K selected sample has few Seyferts in any cluster.

Shier, Lisa M.↗
DOE OSTI2021

Electromagnetic Transient Simulation Algorithms for Evaluation of Large-Scale Extreme Fast Charging Systems (Distribution Grid Models)

The distribution and transmission grids are observing an increased penetration of power electronics in loads and generations. For example, there is increasing interest in integrating in extreme fast charging (XFC) systems for fast charging of electrical vehicles. As these systems are integrated, developing high-fidelity electromagnetic transient model of XFC systems in distribution grids and evaluating their interactions with the power grid would be of significant interest. This model will be utilized for design of XFC systems, to identify upgrades in distribution and/or transmission grids, for planning purposes by transmission planners or operators or owners, among others. It can also be utilized in operations for improved reliable performance of the grid and/or XFC station. The challenge with simulating these models is the high computational complexity introduced by the large number of states present in the system and the time-step needed to simulate the system. In this paper, advanced simulations algorithms are applied to reduce the computational complexity of simulating large-scale XFC systems. The algorithms include numerical stiffness-based segregation, time constant-based segregation, clustering and aggregation on differential algebraic equations (DAEs), and multi-order integration approaches. While the first three algorithms split the matrix that needs to be inverted from a large matrix to much smaller matrices, the final algorithm reduces the computational burden of applying higher-order integration approaches in the complete system. The comparison made in the previous sentence is with respect to use of homogeneous integration approaches used in conventional electromagnetic transient simulators like power systems computer aided design (PSCAD). The approaches mentioned here have resulted in speed-up of 36x in the simulation of a single distribution system with 15 XFCs.

Debnath, Suman↗
DOE OSTI2020

Domain Separated Density Functional Theory for Reaction Energy Barriers and Optical Excitations

We recently proposed Domain Separated Density Functional Theory (DS-DFT), a framework that allows for the combination of different levels of theory for the computation of the electronic structure of molecules. Here, this work discusses the application of DS-DFT to the computation of transition-state energy barriers and optical absorption spectra. We considered several hydrogen abstraction reactions and optical spectra of molecule/metal cluster systems, including the absorption of individual species such as carbon monoxide, methane, and molecular hydrogen to a Li6 cluster. We present and discuss two domain-separated methods: i), the screened-density approximation (SDA), and, ii), linearly weighted exchange (LWE). We find that SDA, which is applied as a hybridization based on atomic domains, could be useful to computing energy barriers, whereas LWE is suited for the analysis of electronic properties such as ground-state gaps, excitation energies, and oscillator strengths.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

A GPU-based compressible combustion solver for applications exhibiting disparate space and time scales

High-speed chemically active flows pose significant computational challenges due to their disparate space and time scales, with stiff chemistry often dominating simulation time. While modern scientific computing programs achieve exascale performance by leveraging graphics processing units (GPUs), existing GPU-based compressible combustion solvers face critical limitations in memory management, load balancing, and handling the highly localized nature of chemical reactions. To this end, we present a high-performance compressible reacting flow solver built on the AMReX framework and optimized for multi-GPU settings. Here, our approach addresses three GPU performance bottlenecks: memory access patterns through column-major storage optimization, computational workload variability via a bulk-sparse integration strategy for chemical kinetics, and multi-GPU load distribution for adaptive mesh refinement applications. The solver adapts existing matrix-based chemical kinetics formulations to multi-grid contexts. Using representative combustion applications, including 2D and 3D detonations and a 3D jet-in-crossflow configuration, we demonstrate 1.4–5× performance improvements over initial implementations on an in-house cluster of NVIDIA H100 GPUs, and near-ideal weak scaling on the Frontier supercomputer (Oak Ridge Leadership Computing Facility) with up to 1024 AMD Instinct MI250X GPUs. Roofline analysis reveals substantial improvements in arithmetic intensity for both convection (∼ 10 ×) and chemistry (∼ 4 ×) routines, confirming efficient utilization of GPU memory bandwidth and computational resources.

42 ENGINEERING↗
DOE OSTI2024

Cu site differentiation in tetracopper(I) sulfide clusters enables biomimetic N 2 O reduction

Copper clusters feature prominently in both metalloenzymes and synthetic nanoclusters that mediate catalytic redox transformations of gaseous small molecules. Such reactions are critical to biological energy conversion and are expected to be crucial parts of renewable energy economies. However, the precise roles of individual metal atoms within clusters are difficult to elucidate, particularly for cluster systems that are dynamic under operating conditions. Here, we present a metal site-specific analysis of synthetic Cu 4 (μ 4 -S) clusters that mimic the Cu Z active site of the nitrous oxide reductase enzyme. Leveraging the ability to obtain structural snapshots of both inactive and active forms of the synthetic model system, we analyzed both states using resonant X-ray diffraction anomalous fine structure (DAFS), a technique that enables X-ray absorption profiles of individual metal sites within a cluster to be extracted independently. Using DAFS, we found that a change in cluster geometry between the inactive and active states is correlated to Cu site differentiation that is presumably required for efficient activation of N 2 O gas. More precisely, we hypothesize that the Cu δ+ ∙∙∙Cu δ- pairs produced upon site differentiation are poised for N 2 O activation, as supported by computational modeling. These results provide an unprecedented level of detail on the roles of individual metal sites within the synthetic cluster system and how those roles interplay with cluster geometry to impact the reactivity function. We expect this fundamental knowledge to inform understanding of metal clusters in settings ranging from (bio)molecular to nanocluster to extended solid systems involved in energy conversion.

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

The LSST DESC data challenge 1: generation and analysis of synthetic images for next-generation surveys

Data Challenge 1 (DC1) is the first synthetic data set produced by the Rubin Observatory Legacy Survey of Space and Time (LSST) Dark Energy Science Collaboration (DESC). DC1 is designed to develop and validate data reduction and analysis and to study the impact of systematic effects that will affect the LSST data set. DC1 is comprised of r -band observations of 40 deg 2 to 10 yr LSST depth. In this paper, we present each stage of the simulation and analysis process: (a) generation, by synthesizing sources from cosmological N -body simulations in individual sensor-visit images with different observing conditions; (b) reduction using a development version of the LSST Science Pipelines; and (c) matching to the input cosmological catalogue for validation and testing. We verify that testable LSST requirements pass within the fidelity of DC1. We establish a selection procedure that produces a sufficiently clean extragalactic sample for clustering analyses and we discuss residual sample contamination, including contributions from inefficiency in star–galaxy separation and imperfect deblending. We compute the galaxy power spectrum on the simulated field and conclude that: (i) survey properties have an impact of 50 per cent of the statistical uncertainty for the scales and models used in DC1; (ii) a selection to eliminate artefacts in the catalogues is necessary to avoid biases in the measured clustering; and (iii) the presence of bright objects has a significant impact (2σ–6σ) in the estimated power spectra at small scales (ℓ > 1200), highlighting the impact of blending in studies at small angular scales in LSST.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Combining artificial intelligence and physics-based modeling to directly assess atomic site stabilities: from sub-nanometer clusters to extended surfaces

The performance of functional materials is dictated by chemical and structural properties of individual atomic sites. In catalysts, for instance, the thermodynamic stability of constituting atomic sites is a key descriptor from which more complex properties, such as molecular adsorption energies and reaction rates, can be derived. In this study, we present a widely applicable machine learning (ML) approach to instantaneously compute the stability of individual atomic sites in structurally and electronically complex nano-materials. Conventionally, we determine such site stabilities using computationally intensive first-principles calculations. With our approach, we predict the stability of atomic sites in sub-nanometer metal clusters of 3–55 atoms with mean absolute errors in the range of 0.11–0.14 eV. To extract physical insights from the ML model, we introduce a genetic algorithm (GA) for feature selection. This algorithm distills the key structural and chemical properties governing the stability of atomic sites in size-selected nanoparticles, allowing for physical interpretability of the models and revealing structure–property relationships. The results of the GA are generally model and materials specific. In the limit of large nanoparticles, the GA identifies features consistent with physics-based models for metal–metal interactions. By combining the ML model with the physics-based model, we predict atomic site stabilities in real time for structures ranging from sub-nanometer metal clusters (3–55 atom) to larger nanoparticles (147 to 309 atoms) to extended surfaces using a physically interpretable framework. Finally, we present a proof of principle showcasing how our approach can determine stable and active nanocatalysts across a generic materials space of structure and composition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Infrared emission from dust in the Coma cluster of galaxies

Detailed calculations of the infrared emission from collisionally heated dust in the Coma cluster are presented. The proposed model includes continuous dust injection from galaxies, grain destruction by sputtering, and transient grain heating by the hot plasma. The computed infrared fluxes are in agreement with the upper limits obtained from the IRAS. The calculations, and constraints implied by the IRAS observations, suggest that the intracluster dust in the central region of the cluster must be significantly depleted compared to interstellar abundances. The observed visual extinction can therefore not be attributed to the presence of dust in that region. Extinction due to cluster galaxies or their haloes is ruled out as well. The only alternative explanation is that the extinction is caused by dust at great distances from the cluster center.

Dwek, Eli↗