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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
NASA NTRS1977

Structure of the X-ray source in the Virgo cluster of galaxies

High-angular-resolution observations in the 0.15-1.5-keV band with an imaging X-ray telescope shows the extended X-ray source in the Virgo cluster of galaxies to be a diffuse halo of about 15 arcmin core radius surrounding M87. The angular structure of the surface brightness is marginally consistent with either of two simple models: (1) an isothermal (or adiabatic or hydrostatic) sphere plus a point source at M87 accounting for 12% of the total 0.5-1.5-keV intensity or (2) a power-law function without a discrete point source. No evidence for a point source is seen in the 0.15-0.28-keV band, which is consistent with self-absorption by about 10 to the 21st power per sq cm of matter having a cosmic abundance. The power-law models are motivated by the idea that radiation losses regulate the accretion of matter onto M87 and can account for the observed difference in the size of the X-ray source as seen in the present measurements and at higher energies.

Gorenstein, P.↗
NASA NTRS1995

Toward the detection of pure carbon clusters in the Interstellar Medium (ISM)

Determination of the form and distribution of carbon in the universe is critical to understanding the origin of life on Earth and elsewhere. Two potentially large reservoirs of carbon in the interstellar medium (ISM) remain unexplored. These are polycyclic aromatic hydrocarbons (PAH) and pure carbon clusters. Little information exists on the structures, properties, and transition frequencies of pure carbon clusters. The work described is designed to provide a specific inventory of laboratory frequencies and physical properties of this carbon clusters so that efforts can be made to detect them in cold interstellar sources by far-infrared astronomy. Data is given from infrared laser spectroscopy determination of the structure of C3, C4, C5, C6, C7, and C9.

Heath, J. R.↗
NASA NTRS1999

The Most Distant X-Ray Clusters

In this program we have used ROSAT (Roentgen Satellite Mission) to observe X-ray emission around several high redshift radio galaxies in a search for extended, hot plasma which may indicate the presence of a rich galaxy cluster. When this program was begun, massive, X-ray emitting galaxy clusters were known to exist out to to z=0.8, but no more distant examples had been identified. However, we had identified several apparently rich clusters around 3CR radio galaxies at z greater than 0.8, and hoped to use ROSAT to confirm the nature of these structures as massive, virialized clusters. We have written up our results and submitted them as a paper to the Astrophysical Journal. This paper has been refereed and requires some significant revisions to accommodate the referees comments. We are in the process of doing this, adding some additional analysis as well. We will resubmit the paper early in 2000, and hopefully will meet with the referee's approval. We are including three copies of the submitted paper here, although it has not yet been accepted for publication.

Dickinson, Mark↗
NASA NTRS1984

Theoretical research program to study transition metal trimers and embedded clusters

Small transition metal clusters were studied at a high level of approximation, including all the valence electrons in the calculation and extensive electron correlation, in order to understand the electronic structure of these small metal clusters. By comparison of dimers, trimers, and possibly higher clusters, the information obtained was used to provide insights into the electronic structure of bulk transition metals. Small metal clusters are currently of considerable experimental interest and some information is becomming available both from matrix electron spin resonance studies and from gas phase spectroscopy. Collaboration between theorists and experimentalists is thus expected to be especially profitable at this time since there is some experimental information which can serve to guide the theoretical work.

Walch, S. P.↗
NASA NTRS1998

HPCC Methodologies for Structural Design and Analysis on Parallel and Distributed Computing Platforms

In this grant, we have proposed a three-year research effort focused on developing High Performance Computation and Communication (HPCC) methodologies for structural analysis on parallel processors and clusters of workstations, with emphasis on reducing the structural design cycle time. Besides consolidating and further improving the FETI solver technology to address plate and shell structures, we have proposed to tackle the following design related issues: (a) parallel coupling and assembly of independently designed and analyzed three-dimensional substructures with non-matching interfaces, (b) fast and smart parallel re-analysis of a given structure after it has undergone design modifications, (c) parallel evaluation of sensitivity operators (derivatives) for design optimization, and (d) fast parallel analysis of mildly nonlinear structures. While our proposal was accepted, support was provided only for one year.

Farhat, Charbel↗
NASA NTRS1992

Fractals and cosmological large-scale structure

Observations of galaxy-galaxy and cluster-cluster correlations as well as other large-scale structure can be fit with a 'limited' fractal with dimension D of about 1.2. This is not a 'pure' fractal out to the horizon: the distribution shifts from power law to random behavior at some large scale. If the observed patterns and structures are formed through an aggregation growth process, the fractal dimension D can serve as an interesting constraint on the properties of the stochastic motion responsible for limiting the fractal structure. In particular, it is found that the observed fractal should have grown from two-dimensional sheetlike objects such as pancakes, domain walls, or string wakes. This result is generic and does not depend on the details of the growth process.

Luo, Xiaochun↗
NASA NTRS2005

The Tropical Convective Spectrum: Archetypal Vertical Structures - Part 1

A taxonomy of tropical convective and stratiform vertical structures is constructed through cluster analysis of 3 yr of Tropical Rainfall Measuring Mission (TRMM) "warm-season" (surface temperature greater than 10 C) precipitation radar (PR) vertical profiles, their surface rainfall, and associated radar-based classifiers (convective/ stratiform and brightband existence). Twenty-five archetypal profile types are identified, including nine convective types, eight stratiform types, two mixed types, and six anvil/fragment types (nonprecipitating anvils and sheared deep convective profiles). These profile types are then hierarchically clustered into 10 similar families, which can be further combined, providing an objective and physical reduction of the highly multivariate PR data space that retains vertical structure information. The taxonomy allows for description of any storm or local convective spectrum by the profile types or families. The analysis provides a quasi-independent corroboration of the TRMM 2A23 convective/ stratiform classification. The global frequency of occurrence and contribution to rainfall for the profile types are presented, demonstrating primary rainfall contribution by midlevel glaciated convection (27%) and similar depth decaying/stratiform stages (28%-31%). Profiles of these types exhibit similar 37- and 85-GHz passive microwave brightness temperatures but differ greatly in their frequency of occurrence and mean rain rates, underscoring the importance to passive microwave rain retrieval of convective/stratiform discrimination by other means, such as polarization or texture techniques, or incorporation of lightning observations. Close correspondence is found between deep convective profile frequency and annualized lightning production, and pixel-level lightning occurrence likelihood directly tracks the estimated mean ice water path within profile types.

Precipitation radar↗
NASA NTRS1985

Dynamic Simulation and Stability Analysis

Dynamic Interaction Simulation of Controls and Structure (DISCOS) program developed for dynamic simulation and stability analysis of passive and actively controlled spacecraft. In use of DISCOS, physical system undergoing analysis generally described as cluster of contiguous flexible structures (bodies) that comprise mechanical system, such as spacecraft.

Frisch, H. P.↗
NASA NTRS2005

Lightning Contribution to Improvement of Passive Microwave Vertical Structure and Rainfall Estimation

Joint observations from the TRMM mission are used to examine the contribution which lightning observations can make towards estimation of vertical structure and rainfall from passive microwave data. Passive microwave (TMI) observations are binned into distinct vertical structure categories based on cluster analysis of radar (PR) vertical profiles and convective/stratiform (C/S) classifiers. TMI rain estimates are high-biased relative to radar for stratiform and mixed convective/stratiform vertical structures and low-biased relative to radar for convective structures. Significant ambiguity exists in the TMI brightness temperature space between midlevel stratiform and convective profile types which are primary contributors to tropical rainfall. The ambiguity is worst for convective profile types with radar echo tops within and just above the mixed-phase region. The ability of TMI data (including all low and high frequency polarized brightness temperatures; 19V, 19H, 21V, 37V, 37H, 85V, 85H) to predict vertical structure is assessed. The incremental benefit of including TMI convective/stratiform (C/S) classifiers (both 85 GHz polarization and 19, 37 and 85 GHz texture-based) and LZS lightning observations is then considered. The use of all parameters (brightness temperatures, TMI C/S classifiers, lightning data, predicted vertical structure) to reduce TMI/PR rainfall estimate scatter is demonstrated. For both vertical structure and rainfall estimation, inclusion of C/S classifiers and lightning observations provide statistical skill improvements but do not completely alleviate critical midlevel profile C/S ambiguity and related rain estimate errors.

Boccippio, Dennis↗
DOE OSTI2025

Investigation of the Cyanothece nitrogenase cluster in Synechocystis : a blueprint for engineering nitrogen-fixing photoautotrophs

ABSTRACT The nitrogenase gene cluster of unicellular diazotrophic cyanobacteria, such asCyanothece, is frequently selected by nature for nitrogen-fixing partnerships with eukaryotic phototrophs. The essential cluster components that confer an advantage in such partnerships remain underexplored. To use this cluster for the development of synthetic, phototrophic nitrogen-fixing systems, a thorough and systematic analysis of its constituent genes is necessary. An initial effort to assess the possibility of engineering this cluster into non-diazotrophic phototrophs led to the generation of aSynechocystis6803 strain with significant nitrogenase activity. In the current study, a refactoring approach was taken to determine the dispensability of the non-structural genes in the cluster and define a minimal gene set for constructing a functional nitrogenase for phototrophs. Using a bottom-up strategy, thenifgenes fromCyanothece51142 were re-organized to form new operons. The genes were then seamlessly removed to determine their essentiality in the nitrogen fixation process. We demonstrate that besides the structural genesnifHDK,nifBSUENPVZTXW, as well ashesAB, are important for optimal nitrogenase function in a phototroph. We also show that optimal expression of these genes is crucial for efficient nitrogenase activity. Our findings provide a solid foundation for generating synthetic systems that will facilitate solar-powered conversion of atmospheric nitrogen into nitrogen-rich compounds, a stride toward a greener world. IMPORTANCE Integrating nitrogen fixation genes into various photosynthetic organisms is an exciting strategy for converting atmospheric nitrogen into nitrogen-rich products in a green and energy-efficient way. In order to facilitate this process, it is essential that we understand the fundamentals of the functioning of a prokaryotic nitrogen-fixing machinery in a non-diazotrophic, photoautotrophic cell. This study examines a nitrogenase gene cluster that has been naturally selected on multiple occasions for a nitrogen-fixing partnership by eukaryotic photoautotrophs and provides a basic blueprint for designing a photosynthetic organism with nitrogen-fixing ability.

Microbiology↗
NASA NTRS1993

The molecular matching problem

Molecular chemistry contains many difficult optimization problems that have begun to attract the attention of optimizers in the Operations Research community. Problems including protein folding, molecular conformation, molecular similarity, and molecular matching have been addressed. Minimum energy conformations for simple molecular structures such as water clusters, Lennard-Jones microclusters, and short polypeptides have dominated the literature to date. However, a variety of interesting problems exist and we focus here on a molecular structure matching (MSM) problem.

Kincaid, Rex K.↗
NASA NTRS1994

Hubble Space Telescope imaging of super-star clusters in NGC 1569 and NGC 1705

We examine the structural properties of three super-star clusters in the nearby, H I-rich galaxies NGC 1569 and NGC 1705. The clusters, which have total absolute V magnitudes between -13.3 and -14.1, appear to be point sources on ground-based images but are partially resolved in new images obtained with the Hubble Space Telescope (HST) Planetary Camera. From deconvolved V- and I-band images we find that the three clusters have very compact cores with extended halos that are partially resolved into individual stars. Using new distances to the galaxies derived from color-magnitude diagrams for field stars, we find that the half-light radii are 2.2-3.4 pc. The cluster in NGC 1705 is barely resolved in the HST images. The clusters in NGC 1569, on the other hand, show significant substructure in their cores and ellipticities that are comparable to the flattenings seen in young clusters in the Large Magellanic Cloud (LMC). The clusters show internal (V-I) color gradients. The properties of these clusters are similar to R136, the core of the luminous star-forming complex 30 Doradus in the LMC, except that R136 has a lower luminosity and central surface brightness. The half-light surface brightness of the brightest cluster (NGC 1569 A) is 1.3 x 10(exp 6) L(sub v) solar/ sq cm, which is over 65 times higher than R136 and 1200 times higher than the mean rich LMC star cluster other than R136 after allowing for aging effects. The next brightest clusters in each of these galaxies are greater than or = 2 mag fainter. Thus, the super-star clusters represent an extreme but uncommon mode of star formation. In terms of luminosity and size, they appear to be good analogs of young globular clusters.

O'Connell, Robert W.↗
NASA NTRS2006

Computer Simulation of Fracture in Aerogels

Aerogels are of interest to the aerospace community primarily for their thermal properties, notably their low thermal conductivities. While the gels are typically fragile, recent advances in the application of conformal polymer layers to these gels has made them potentially useful as lightweight structural materials as well. In this work, we investigate the strength and fracture behavior of silica aerogels using a molecular statics-based computer simulation technique. The gels' structure is simulated via a Diffusion Limited Cluster Aggregation (DLCA) algorithm, which produces fractal structures representing experimentally observed aggregates of so-called secondary particles, themselves composed of amorphous silica primary particles an order of magnitude smaller. We have performed multi-length-scale simulations of fracture in silica aerogels, in which the interaction b e e n two secondary particles is assumed to be described by a Morse pair potential parameterized such that the potential range is much smaller than the secondary particle size. These Morse parameters are obtained by atomistic simulation of models of the experimentally-observed amorphous silica "bridges," with the fracture behavior of these bridges modeled via molecular statics using a Morse/Coulomb potential for silica. We consider the energetics of the fracture, and compare qualitative features of low-and high-density gel fracture.

Good, Brian S.↗
DOE OSTI2026

Navigating Large Chemical Spaces Using Graph Theory and Integer Programming

Navigating and analyzing large chemical spaces are necessary to accelerate the design and discovery of new molecules and chemical processes. In this work, we introduce a computational framework that integrates graph theory and integer programming to enable the efficient navigation of large chemical spaces. Our framework represents the chemical space as a graph, wherein nodes represent molecules and edges represent the degree of similarity or connectivity based on domain-specific information. Using the graph representation, we identify representative molecules by computing the so-called minimum dominating set (MDS), which in our context is the minimum set of molecules that is connected to all other molecules. We present a suite of solution strategies for the MDS problem including heuristic and rigorous integer programming (IP) approaches. We show that these approaches allow us to capture physicochemical properties and domain-specific logic and constraints, facilitating the identification of molecules with the target properties. We demonstrate the effectiveness of the proposed approach by navigating the chemical space of per- and polyfluoroalkyl substances (PFAS); this comprises approximately 15,000 molecular structures. We compare our framework against traditional dimensionality reduction and clustering methods such as t-SNE and K-means clustering.

Chemical structure↗
DOE OSTI2025

ReaxFF Parameter Set for Boron Clusters and Icosahedral Boron Crystals: Comparison with Density Functional Theory and Machine-Learning Potentials

Icosahedral boron materials, which include regular icosahedra of 12 boron atoms have gained increasing attention due to their potential applications as superhard materials, semiconductors, and energy storage media. However, the synthesis of high quality crystals of these materials has been a major barrier to the development of these applications. To enable computational prediction of synthesis conditions yielding high-quality icosahedral boron crystals, herein we tested and refined a set of ReaxFF parameters for the nucleation and growth of such crystals. We focused on matching the relative energies of small boron clusters obtained by density functional theory since such small clusters and similar motifs are likely present in crystal nuclei and at the interface of growing crystals. Using a training set of B 80 clusters, including a low-energy core–shell structure containing a B 12 icosahedron core and a high-energy single-shell structure produced in preliminary ReaxFF simulations, the ReaxFF parameter set was refined to better reproduce energies calculated by density functional theory (DFT). Among existing ReaxFF parameter sets and the machine-learning interatomic potentials MACE-MP-0, MACE-MP-0b3, MACE-MPA-0, PFP v7.0.0, and SevenNet-MF-ompa, only our new parameter set and PFP v7.0.0 correctly ranked these B 80 clusters. This refinement led to improved agreement with DFT for a test set of 58 clusters consisting of 8–103 boron atoms. Furthermore, our refined parameter set yielded greater local icosahedral structure than the previously existing ReaxFF parameter set for larger scale simulations of crystallization from supercooled liquid boron. Additionally, simulations of solid boron in contact with molten nickel using our refined ReaxFF parameters yielded a boron solubility value that agrees moderately well with experimental expectations, while the previous boron parameters gave a value that was much too low.

boron↗
DOE OSTI2026

VoroClust: Scalable Clustering for Remote Sensing

Although supervised machine learning provides a powerful framework for image classification and segmentation, it requires comprehensive consistent datasets, which are not available for many remote-sensing applications. Remote-sensing datasets are expensive to collect, and each is acquired under different environmental conditions or with significant variations in system operating parameters. Unsupervised clustering algorithms analyze the structure of each dataset independently, rather than drawing on similarities with existing “training” examples, and are thus well suited for practical remote-sensing applications. We introduce VoroClust, a fast density-based unsupervised clustering algorithm applicable to high-resolution and high-dimensional data. VoroClust runs as fast as distance-based clustering methods, while capturing complex regional geometries at least as well as current-density-based methods. It uses a data-centered sphere cover to reduce computational demands, while still capturing data topology. It then propagates clusters outward from local peaks in density. We show that VoroClust provides fast state-of-the-art clustering for both high-resolution polarimetric synthetic aperture radar and high-dimensional hyperspectral imaging datasets.

42 ENGINEERING↗
DOE OSTI2024

Comparative proteomics of a versatile, marine, iron-oxidizing chemolithoautotroph

This study conducted a comparative proteomic analysis to identify potential genetic markers for the biological function of chemolithoautotrophic iron oxidation in the marine bacterium Ghiorsea bivora. To date, this is the only characterized species in the class Zetaproteobacteria that is not an obligate iron-oxidizer, providing a unique opportunity to investigate differential protein expression to identify key genes involved in iron-oxidation at circumneutral pH. Over 1000 proteins were identified under both iron- and hydrogen-oxidizing conditions, with differentially expressed proteins found in both treatments. Notably, a gene cluster upregulated during iron oxidation was identified. This cluster contains genes encoding for cytochromes that share sequence similarity with the known iron-oxidase, Cyc2. Interestingly, these cytochromes, conserved in both Bacteria and Archaea, do not exhibit the typical β-barrel structure of Cyc2. This cluster potentially encodes a biological nanowire-like transmembrane complex containing multiple redox proteins spanning the inner membrane, periplasm, outer membrane, and extracellular space. The upregulation of key genes associated with this complex during iron-oxidizing conditions was confirmed by quantitative reverse transcription-PCR. These findings were further supported by electromicrobiological methods, which demonstrated negative current production by G. bivora in a three-electrode system poised at a cathodic potential. This research provides significant insights into the biological function of chemolithoautotrophic iron oxidation.

59 BASIC BIOLOGICAL SCIENCES↗