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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

Einstein Observatory solid state detector observations of cooling flows in clusters of galaxies

Einstein Observatory (EO) solid state spectrometer results for the cooling flows in nine clusters of galaxies are discussed. An analysis of the data using three separate models provides strong evidence for the existence of cool components in the centers of these clusters. The obtained distribution of emission versus temperature for M87 is found to agree well with that determined from data obtained by the EO focal Plane Crystal Spectrometer.

Mushotzky, R. F.↗
NASA NTRS2003

Quantifying clustered DNA damage induction and repair by gel electrophoresis, electronic imaging and number average length analysis

Assessing DNA damage induction, repair and consequences of such damages requires measurement of specific DNA lesions by methods that are independent of biological responses to such lesions. Lesions affecting one DNA strand (altered bases, abasic sites, single strand breaks (SSB)) as well as damages affecting both strands (clustered damages, double strand breaks) can be quantified by direct measurement of DNA using gel electrophoresis, gel imaging and number average length analysis. Damage frequencies as low as a few sites per gigabase pair (10(9)bp) can be quantified by this approach in about 50ng of non-radioactive DNA, and single molecule methods may allow such measurements in DNA from single cells. This review presents the theoretical basis, biochemical requirements and practical aspects of this approach, and shows examples of their applications in identification and quantitation of complex clustered damages.

NASA Program Biological Systems Research↗
DOE OSTI2025

Quantifying and Zoning Urban Heat Island Effects Using Unsupervised Machine Learning

This work explores the Urban Heat Island (UHI) effects in Maricopa County, Arizona, employing a simulation-based approach that combines large-scale building energy modeling with advanced spatial analysis. Utilizing the Automatic Building Energy Modeling (AutoBEM) software suite, we simulated the energy consumption for approximately 1.35 million buildings based on the Model America version 1.0 (MAv1) dataset. Our methodology incorporated spatial analysis at multiple scales, including individual buildings, clusters of zones determined by K-means clustering, and geographical level evaluation based on Zip codes. The results revealed significant variations in energy consumption and heat emissions across different building types and urban zones. High-emission hotspots identified through clustering pointed to areas most contributing to the UHI effects. Zip code-based area analysis further contextualized these findings, offering an urban context-based perspective on emission distribution and informing potential urban energy policies for mitigating UHI effects.

Chowdhury, Shovan [ORNL]↗
NASA NTRS2000

The Evolution of Stellar Dynamos; Survey for Low Mass Members of NGC2232; An X-Ray Survey of the Open Cluster CR140; Towards a Better Understanding of the Rotation-Activity Relation for Solar-Type Members of the Pleiades

This grant was originally awarded to Dr. Charles Prosser, who died tragically in a car accident in Tucson in 1998. We had hoped to finish the work Charles had started, which involved analysis of ROSAT data for three programs (observations of the clusters NGC2232, Crl4O and the Pleiades) and also analysis of optical data for each cluster in order to allow interpretation of the ROSAT observations. The Pleiades portion of the program was completed during the past year, and a paper published. We have obtained optical imaging of the other two clusters, and those data are being analyzed. Dr. Brian Patten intends to complete analysis of the ROSAT observations and to combine those data with the optical photometry, but progress on those efforts has been slow due to the press of other work (Dr. Patten is responsible for the pipeline processing of data from SWAS). We intend to publish those results as soon as we can, but it will now be completed without further support from this grant.

Stauffer, John R.↗
NASA NTRS1993

Numerical analysis of base flowfield at high altitude for a four-engine clustered nozzle configuration

The objective of this study is to benchmark a four-engine clustered nozzle base flowfield with a computational fluid dynamics (CFD) model. The CFD model is a pressure based, viscous flow formulation. An adaptive upwind scheme is employed for the spatial discretization. The upwind scheme is based on second and fourth order central differencing with adaptive artificial dissipation. Qualitative base flow features such as the reverse jet, wall jet, recompression shock, and plume-plume impingement have been captured. The computed quantitative flow properties such as the radial base pressure distribution, model centerline Mach number and static pressure variation, and base pressure characteristic curve agreed reasonably well with those of the measurement. Parametric study on the effect of grid resolution, turbulence model, inlet boundary condition and difference scheme on convective terms has been performed. The results showed that grid resolution and turbulence model are two primary factors that influence the accuracy of the base flowfield prediction.

Wang, Ten-See↗
NASA NTRS1974

An automated and repeatable data analysis procedure for remote sensing applications

A new multispectral data analysis procedure, based on LARSYS, has been developed which substantially reduces the influence of the analyst. The analysis is automated, including the interpretation of clustering results. The classification results obtained are repeatable and not biased by analyst subjectivity during the analysis.

Davis, B. J.↗
DOE OSTI2026

Analysis of Fourth-, Fifth-, and Infinite-Order Triple Excitations in Unitary Coupled Cluster Theory

Here, in this work, we introduce a perturbative correction to the unitary coupled cluster method with single and double excitations (UCCSD) that incorporates the effects of missing triple excitations through fifth-order in many-body perturbation theory (MBPT). Referred to as UCCSD[T-5], this method is benchmarked alongside the previously developed UCCSD[T] to lend insight into the behavior of perturbative triples corrections relative to UCCSDT, which inherently provides an infinite-order treatment of triple excitations, as well as full configuration interaction (FCI). Two key findings emerge from this analysis. First, UCCSD[T] consistently yields ground-state energies in closest agreement with FCI, outperforming both UCCSD[T-5] and UCCSDT. Second, UCCSD[T-5] largely emulates the behavior of UCCSDT, suggesting a close relationship between fifth- and infinite-order triple-excitation contributions. Given the growing interest in UCC ansätze for quantum computing and the limitations of current quantum hardware, these results highlight the potential of classically computed perturbative corrections within UCC theory to capture triple-excitation effects without the additional quantum resources required by the UCCSDT ansatz.

Windom, Zachary W. [Oak Ridge National Laboratory ↗
NASA NTRS2004

Physics of Galaxy Clusters and How it Affects Cosmological Tests

We have worked on the analysis of the Chandra and XMM observations of the nearby and distant clusters of galaxies, and on the extended sample of the distant x- ray clusters selected in the archival ROSAT PSPC data. Some of the scientific results are discussed below.

Oliversen, Ronald J.↗
DOE OSTI2024

An Attractive Way to Correct for Missing Singles Excitations in Unitary Coupled Cluster Doubles Theory

Coupled cluster methods based exclusively on double excitations are comparatively “cheap” and interesting model chemistries, as they are typically able to capture the bulk of the dynamic electron correlation effects. The trade-off in such approximations is that the effect of neglected excitations, particularly single excitations, can be considerable. Using standard and electron-pair-restricted T 2 operators to define two flavors of unitary coupled cluster doubles (UCCD) methods, we investigate the extent to which missing single excitations can be recovered from low-order corrections in many-body perturbation theory (MBPT) within the unitary coupled cluster (UCC) formalism. Here, our analysis includes the derivations of finite-order UCC energy functionals, which are used as a basis to define perturbative estimates of missed single excitations. This leads to the novel UCCD[4S] and UCCD[6S] methods, which consider energy corrections for missing single excitations through fourth- and sixth-order in MBPT, respectively. We also apply the same methodology to the electron-pair-restricted ansatz, but the improvements are only marginal. Our findings show that augmenting UCCD with these post hoc perturbative corrections can lead to UCCSD-quality results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Correlated Anion Disorder in Heteroanionic Cubic TiOF 2

Resolving anion configurations in heteroanionic materials is crucial for understanding and controlling their properties. For anion-disordered oxyfluorides, conventional Bragg diffraction cannot fully resolve the anionic structure, necessitating alternative structure determination methods. We have investigated the anionic structure of anion-disordered cubic (ReO 3 -type) TiOF 2 using X-ray pair distribution function (PDF), 19 F MAS NMR analysis, density functional theory (DFT), cluster expansion modeling, and genetic-algorithm structure prediction. Our computational data predict short-range anion ordering in TiOF 2 , characterized by predominant cis-[O 2 F 4 ] titanium coordination, resulting in correlated anion disorder at longer ranges. To validate our predictions, we generated partially disordered supercells using genetic-algorithm structure prediction and computed simulated X-ray PDF data and 19 F MAS NMR spectra, which we compared directly to experimental data. To construct our simulated 19 F NMR spectra, we derived new transformation functions for mapping calculated magnetic shieldings to predicted magnetic chemical shifts in titanium (oxy)fluorides, obtained by fitting DFT-calculated magnetic shieldings to previously published experimental chemical shift data for TiF 4 . We find good agreement between our simulated and experimental data, which supports our computationally predicted structural model and demonstrates the effectiveness of complementary experimental and computational techniques in resolving anionic structure in anion-disordered oxyfluorides. From additional DFT calculations, we predict that increasing anion disorder makes lithium intercalation more favorable by, on average, up to 2 eV, highlighting the significant effect of variations in short-range order on the intercalation properties of anion-disordered materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Accuracy, transferability, and computational efficiency of interatomic potentials for simulations of carbon under extreme conditions

Large-scale atomistic molecular dynamics (MD) simulations provide an exceptional opportunity to advance the fundamental understanding of carbon under extreme conditions of high pressures and temperatures. However, the fidelity of these simulations depends heavily on the accuracy of classical interatomic potentials governing the dynamics of many-atom systems. Here, this study critically assesses several popular empirical potentials for carbon, as well as machine learning interatomic potentials (MLIPs), in their ability to simulate a range of physical properties at high pressures and temperatures, including the diamond equation of state, its melting line, shock Hugoniot, uniaxial compressions, and the structure of liquid carbon. Empirical potentials fail to accurately predict the behavior of carbon under high pressure–temperature conditions. In contrast, MLIPs demonstrate quantum accuracy, with Spectral Neighbor Analysis Potential (SNAP) and atomic cluster expansion (ACE) being the most accurate in reproducing the density functional theory results. ACE displays remarkable transferability despite not being specifically trained for extreme conditions. Furthermore, ACE and SNAP exhibit superior computational performance on graphics processing unit-based systems in billion atom MD simulations, with SNAP emerging as the fastest. In addition to offering practical guidance in selecting an interatomic potential with a fine balance of accuracy, transferability, and computational efficiency, this work also highlights transformative opportunities for groundbreaking scientific discoveries facilitated by quantum-accurate MD simulations with MLIPs on emerging exascale supercomputers.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Facial Named Entity Recognition by Attention-Based Graph Convolutional Neural Network

In the realm of facial recognition and analysis, the ability to accurately cluster large datasets of facial images stands as a cornerstone for various applications, ranging from security surveillance to user biometric identification. This project evolves a novel approach to facial data clustering by embedding facial images into a high-dimensional vector space using an advanced embedding model trained on separate data and assumes a graph-like structure on the high-dimensional vectors. We find our method works significantly better than common shallow methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Description of Pegethrix niliensis sp. nov., a Novel Cyanobacterium from the Nile River Basin, Egypt: A Polyphasic Analysis and Comparative Study of Related Genera in the Oculatellales Order

In this paper, we examine the filamentous cyanobacterial strain NILCB16 and describe it as a new species within the genus Pegethrix. The original population was sampled from a mat growing in an irrigation canal in the Nile River, Egypt. Initially classified under Plectonema or Planktolyngbya, the strain is a potential producer of the toxins microcystin and β-N-Methylamino-L-Alanine (BMAA). Additionally, we reviewed the taxonomic relationships between the Oculatellales genera. To describe the new species, we conducted a polyphasic study, encompassing 16S rRNA gene phylogenetic analyses performed using both Maximum Likelihood and Bayesian methods, sequence identity (p-distance) analysis, 16S-23S ITS secondary structures, and morphological and habitat comparisons. The phylogenetic analysis revealed that strain NILCB16 clustered within the Pegethrix clade with strong phylogenetic support, but in a distinct position from other species in the genus. The strain shared a maximum 16S rRNA gene identity of 97.3% with P. qiandaoensis and 96.1% with the type species, P. bostrychoides. Morphologically, NILCB16 can be differentiated from other species in the genus by its lack of false branching. Our phylogenetic analyses also show that Pegethrix, Cartusia, Elainella, and Maricoleus are clustered with strong phylogenetic support. They exhibit high 16S rRNA gene identity and are morphologically indistinguishable, suggesting they could potentially be merged into a single genus in the future.

Hentschke, Guilherme Scotta (ORCID:000000034396024↗
NASA NTRS1972

Automatic classification of soils and vegetation with ERTS-1 data

Preliminary results of a test of a computerized analysis method using ERTS 1 data are presented. The method consisted of a four-spectral-band supervised, maximum likelihood, Gaussian classifier with training statistics derived through a combination of clustering and manual methods. The multivariate analysis method leads to the assignment of each resolution element of the data to one of a preselected set of discrete classes. The data frame was an area over the Texas-Oklahoma border including Lake Texoma. The study suggests that multispectral scanner data coupled with machine processing shows promise for earth surface cover surveys. Futhermore, the processing time is short and consequently the costs are low; a full frame can be analyzed completely within 48 hours.

Landgrebe, D. A.↗
NASA NTRS1976

AHIMSA - Ad hoc histogram information measure sensing algorithm for feature selection in the context of histogram inspired clustering techniques

An algorithm is proposed for dimensionality reduction in the context of clustering techniques based on histogram analysis. The approach is based on an evaluation of the hills and valleys in the unidimensional histograms along the different features and provides an economical means of assessing the significance of the features in a nonparametric unsupervised data environment. The method has relevance to remote sensing applications.

Dasarathy, B. V.↗
NASA NTRS1983

Ultraviolet interstellar absorption toward HD 5980 in the Small Magellanic Cloud

Individual high-dispersion International Ultraviolet Explorer (IUE) spectra of extragalactic stars are noisy because of the long exposure times required and the inherent limitations of the IUE detectors. A program has, therefore, been undertaken to obtain multiple ultraviolet spectra of the brightest Magellanic Cloud stars in order to produce composite spectra with higher signal-to-noise ratios than in individual spectra. The present investigation is concerned with results for HD 5980. The target star, HD 5980, is one of the brightest extragalactic far-ultraviolet sources in the sky. HD 5980 is located in the northeast quadrant of NGC 346, the largest H II region and OB star cluster in the SMC. The analysis of the interstellar line spectrum of HD 5980 provides a number of conclusions about the complex absorption characteristics of the interstellar gas toward the SMC.

Fitzpatrick, E. L.↗
NASA NTRS1993

Automatic definition of spectral units in the equatorial regions of Mars

ISM was the first instrument that acquired spectra of small areas (25x25 sq km) on a planetary surface. The data set consists mainly in images made up of about 3000 such pixels, each one corresponding to a near-infrared spectrum (0.76 to 3.15 microns in 128 spectral channels) with high signal-to-noise ratio. These data were used to define spectral units and to constrain the mineralogy of surface materials in the equatorial regions of the planet. Future spaceborne imaging spectrometers (e.g. OMEGA on board the Mars-94 Russian spacecraft) are expected to provide several hundred times as much data as ISM, so there's a strong need for fast and reliable processing methods. The present work is an attempt to define spectral units in the region of Syrtis Major-Isidis Planitia by means of G-mode analysis. The method allows to cluster the spectra according to their similarities; different levels of classification can be achieved by tuning a threshold of confidence.

Erard, Stephane↗
NASA NTRS1997

Does the Ultraviolet Imager on Polar Detect Cometesimals?

The Earth's dayglow images obtained by the Ultraviolet Imager (UVI) on Polar should show darkened pixels if cometesimals bombard Earth. This darkening occurs because the UV emissions are absorbed by water between the altitude where the dayglow emissions are produced and the Polar spacecraft. We have asked: (1) Does the UVI detect darkened pixels? (2) If so, what are their characteristics? (3) What can the UVI say about the presence/absence of cometesimals? The UVI does see dark pixels, which tend to be clustered. But the calibration data obtained from the same instrument just before the instrument was launched show similarly darkened pixel clusters. After a though statistical analysis of these images, we conclude that the darkened pixels are instrumental artifacts. Therefore, the UVI does not provide evidence for the existence of the cometesimals.

Parks, G. K.↗