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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
DOE OSTI2026

Meta-virus resource (MetaVR): expanding the frontiers of viral diversity with 24 million uncultivated virus genomes

Viruses are ubiquitous in all environments and impact host metabolism, evolution, and ecology, although our knowledge of their biodiversity is still extremely limited. Viral diversity from genomic and metagenomic datasets has led to an explosion of uncultivated virus genomes (UViGs) and the development of specialized databases to catalog this viral diversity, though many lack comprehensive integration. Here, we introduce meta-virus resource (MetaVR), the successor of the IMG/VR database, designed to overcome previous limitations such as large-scale querying and programmatic access. Drawing on the increase of publicly available genomes and metagenomes, MetaVR significantly expands viral diversity, now comprising 24,435,662 UViGs, a 57.6% increase from its predecessor, organized into over 12 million viral operational taxonomic units. Key enhancements include the integration of curated eukaryotic host information, the integration of protein clusters and predicted structures for comparative studies, and an API for programmatic data access. Furthermore, MetaVR features an updated taxonomic framework based on ICTV release 39, assignment to Baltimore classes, and enhanced host assignment through novel computational tools like iPHoP. These advancements position MetaVR as a unique resource for exploring viral diversity, evolution, and host interactions across diverse environments. MetaVR can be freely accessed at https://www.meta-virome.org/.

Fiamenghi, Mateus B↗
DOE OSTI2024

Likelihood-based interactive local docking into cryo-EM maps in ChimeraX

The interpretation of cryo-EM maps often includes the docking of known or predicted structures of the components, which is particularly useful when the map resolution is worse than 4 Å. Although it can be effective to search the entire map to find the best placement of a component, the process can be slow when the maps are large. However, frequently there is a well-founded hypothesis about where particular components are located. In such cases, a local search using a map subvolume will be much faster because the search volume is smaller, and more sensitive because optimizing the search volume for the rotation-search step enhances the signal to noise. A Fourier-space likelihood-based local search approach, based on the previously published em_placement software, has been implemented in the new emplace_local program. Tests confirm that the local search approach enhances the speed and sensitivity of the computations. An interactive graphical interface in the ChimeraX molecular-graphics program provides a convenient way to set up and evaluate docking calculations, particularly in defining the part of the map into which the components should be placed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Topological grain boundary segregation transitions

Engineering the structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Solute segregation triggering phase transitions at GBs has been suggested theoretically to offer different pathways to design interfaces, but an understanding of their intrinsic atomistic nature is missing. Here, we combined atomic resolution electron microscopy and atomistic simulations to discover that iron segregation to GBs in titanium stabilizes icosahedral units (“cages”) that form robust building blocks of distinct GB phases. Owing to their five-fold symmetry, the iron cages cluster and assemble into hierarchical GB phases characterized by a different number and arrangement of the constituent icosahedral units. Our advanced GB structure prediction algorithms and atomistic simulations validate the stability of these observed phases and the high excess of iron at the GB that is accommodated by the phase transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

SFold v0.1

This is a scientific software package to integrate Small Angle X-ray Scattering (SAXS) experimental data into OpenFold deep learning models to improve protein structure prediction.

Prince, Stephanie [Lawrence Berkeley National Labo↗
DOE OSTI2026

Rational Design of Lanmodulin Variants for Size-Based Selectivity of Individual Rare Earth Elements

Rare earth elements (REEs) are essential to modern technologies, yet their high physical and chemical similarity makes separation of individual REEs difficult and environmentally taxing. Metalloproteins offer a promising alternative for selective REE binding, as they tend to have high metal ion affinity and specificity. Lanmodulin (LanM), in particular, has arisen as a potential candidate for REE separation as it exhibits picomolar affinity for elements in the REE family. Prior work has shown that the single point mutation D9N can shift LanM’s preference away from lanthanides toward actinides, motivating efforts to tune selectivity of LanM through targeted mutagenesis. Here, we tested the hypothesis that introducing selective aspartic acid to glutamic acid substitutions in the metal coordinating EF hands of LanM would impose steric constraints that would drive LanM affinity away from larger ions, such as La3+, to smaller ions, such as Y3+. To test this hypothesis, a combination of computational and experimental approaches were employed to evaluate the signal mutations LanM D5E and LanM D3E and the double mutants LanM D1ED5E and LanM D3ED9E. Surprisingly, increasing the number of mutations within the metal center did not enhance affinity for smaller REEs, or decrease affinity for larger ions. Only the single point mutation LanM D5E weakened La3+ binding by one order of magnitude relative to LanM wild type (WT), and pairing it with a second mutation to produce LanM D1ED5E drove La3+ affinity to be stronger than that seen for LanM WT. The D3E mutation alone prevented proper expression and folding, but paring it with D9E to produce LanM D3ED9E rescued expression and yielded La3+ affinities comparable to LanM WT. All variants that expressed (LanM D5E, LanM D1ED5E, LanM D3ED9E) displayed Y3+ affinities comparable to LanM WT. Overall, these results highlight the tunability of LanM’s metal-binding environment but also expose current limitations in predicting structural responses to point mutations within a protein sequence. This work establishes a foundation that can be used for refining computational and experimental strategies to engineer metalloproteins with tailored REE selectivity.

Close, Emily [Pacific Northwest National Laborator↗
NASA NTRS1972

Study, selection, and preparation of solid cationic conductors

Crystal chemical principles and transport theory were used to predict structures and specific compounds which might find application as solid electrolytes in rechargeable high energy and high power density batteries operating at temperatures less than 200 C. More than twenty compounds were synthesized or obtained and screened by nuclear magnetic resonance and conductivity. Many were densified by sintering or hot pressing. Encouraging results were obtained for nine of these materials but none have yet been good ionic conductors at low temperature.

Roth, W. L.↗
NASA NTRS1974

Study, selection, and preparation of solid cationic conductors

Crystal chemical principles and transport theory have been used to predict structures and specific compounds which might find application as solid electrolytes in rechargeable high energy and high power density batteries operating at temperatures less than 200 C. Structures with 1-, 2-, and 3-dimensional channels were synthesized and screened by nuclear magnetic resonance, dielectric loss, and conductivity. There is significant conductivity at room temperature in some of the materials but none attain a level that is comparable to beta-alumina. Microwave and fast pulse methods were developed to measure conductivity in powders and in small crystals.

Roth, W. L.↗
NASA NTRS1977

Load distributions on slender delta wings having vortex flow

Results obtained through application of potential-flow theory based on a suction flow analogy for incompressible flow are compared to attached-flow theory and to experimental data acquired for sharp-edged delta wings. The error incurred in predicting structural loads on the basis of attached-flow theory is investigated. Force and moment coefficients and load distributions are used in the comparisons. The root bending moment can be estimated by assuming vortex lift concentrated at the wing leading edge. While this may entail some error at large angles of attack (owing to inboard movement of the center of vortex lift), it may furnish an upper bound in evaluating results based on other theories.

Kuhlman, J.↗
NASA NTRS1982

Heat capacities of liquid metals above 1500 K

Heat capacity data are presented for liquid transition metals for temperatures close to the melting point and for 3000, 4000, and 5000 K. The data have been obtained by summarizing the results of levitation, exploding-wire, and drop-calorimetry measurements reported in the literature and by providing analytical estimates where experimental data are not available. The data given here are useful in assigning heat loads and predicting structure survival during extreme temperature excursions caused by nuclear, laser, or particle irradiations.

Margrave, J. L.↗
NASA NTRS1985

Turbine-Engine Transient-Rotor Analysis

Computer program developed to predict structural dynamics of rotor system in gas turbine engines subjected to sudden unbalance. TETRA computer code calculates transient structural response of turbine engines due to blade loss or other time-dependent events. Used on structures other than turbine engines with little or no modification.

Galardo, V., Jr.↗
NASA NTRS1982

KC-135 wing and winglet flight pressure distributions, loads, and wing deflection results with some wind tunnel comparisons

A full-scale winglet flight test on a KC-135 airplane with an upper winglet was conducted. Data were taken at Mach numbers from 0.70 to 0.82 at altitudes from 34,000 feet to 39,000 feet at stabilized flight conditions for wing/winglet configurations of basic wing tip, 15/-4 deg, 15/-2 deg, and 0/-4 deg winglet cant/incidence. An analysis of selected pressure distribution and data showed that with the basic wing tip, the flight and wind tunnel wing pressure distribution data showed good agreement. With winglets installed, the effects on the wing pressure distribution were mainly near the tip. Also, the flight and wind tunnel winglet pressure distributions had some significant differences primarily due to the oilcanning in flight. However, in general, the agreement was good. For the winglet cant and incidence configuration presented, the incidence had the largest effect on the winglet pressure distributions. The incremental flight wing deflection data showed that the semispan wind tunnel model did a reasonable job of simulating the aeroelastic effects at the wing tip. The flight loads data showed good agreement with predictions at the design point and also substantiated the predicted structural penalty (load increase) of the 15 deg cant/-2 deg incidence winglet configuration.

Montoya, L. C.↗
NASA NTRS1985

NASTRAN Analysis Comparison to Shock Tube Tests Used to Simulate Nuclear Overpressures

This report presents a study of the effectiveness of the NASTRAN computer code for predicting structural response to nuclear blast overpressures. NASTRAN's effectiveness is determined by comparing results against shock tube tests used to simulate nuclear overpressures. Seven panels of various configurations are compared in this study. Panel deflections are the criteria used to measure NASTRAN's effectiveness. This study is a result of needed improvements in the survivability/vulnerability analyses subjected to nuclear blast.

Wheless, T. K.↗
NASA NTRS1984

Apparent solar temperature enhancement due to large-amplitude waves

The effect of slow-mode acoustic-type MHD waves propagating outward in the solar atmosphere on the temperature structures predicted by empirical models is investigated analytically. A model is constructed, and numerical results are presented for wing intensities, line profiles, temperature enhancements, waves with higher energy flux, temperature depression, and the Si continuum. The flux in the MgII and CaII UV resonance lines is found to be increased relative to that in the IR continuum, leading to model temperatures which depend systematically on which observations are used in the computation. It is suggested that mechanical heating may take place in smaller regions such as flux tubes rather than uniformly over the surface.

Kalkofen, W.↗