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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Structural history of Maxwell Montes, Venus: Implications for Venusian mountain belt formation

Models for Venusian mountain belt formation are important for understanding planetary geodynamic mechanisms. A range of data sets at various scales must be considered in geodynamic modelling. Long wavelength data, such as gravity and geoid to topography ratios, need constraints from smaller-scale observations of the surface. Pre-Magellan images of the Venusian surface were not of high enough resolution to observe details of surface deformation. High-resolution Magellan images of Maxwell Montes and the other deformation belts allow us to determine the nature of surface deformation. With these images we can begin to understand the constraints that surface deformation places on planetary dynamic models. Maxwell Montes and three other deformation belts (Akna, Freyja, and Danu montes) surround the highland plateau Lakshmi Planum in Venus' northern hemisphere. Maxwell, the highest of these belts, stands 11 km above mean planetary radius. We present a detailed structural and kinematic study of Maxwell Montes. Key observations include (1) dominant structure fabrics are broadly distributed and show little change in spacing relative to elevation changes of several kilometers; (2) the spacing, wavelength and inferred amplitude of mapped structures are small; (3) interpreted extensional structures occur only in areas of steep slope, with no extension at the highest topographic levels; and (4) deformation terminates abruptly at the base of steep slopes. One implications of these observations is that topography is independent of thin-skinned, broadly distributed, Maxwell deformation. Maxwell is apparently stable, with no observed extensional collapse. We propose a 'deformation-from-below' model for Maxwell, in which the crust deforms passively over structurally imbricated and thickened lower crust. This model may have implications for the other deformation belts.

Keep, Myra↗
NASA NTRSDate not supplied

Microgravity Effect on Bacterial Growth: A Literature Review

Gravity is a well-known, but little understood, physical force. It interacts with other physical environmental factors to impact the formation of today’s Earth, and to contribute to biological variations between water and land species. It is also involved with cell differentiation process, and is responsible for setting the boundaries for life and keeping cells small. With their simple structures and small sizes, microbes are expected to be less gravity sensitive than larger species. Nevertheless, various effects of spaceflight on bacterial growth have been reported, but the reports have been sometime inconsistent, and the underlying mechanism remains unclear to many. This paper summarizes the systematic efforts to evaluate the spaceflight effect on microbial growth, highlighting the extracellular mass transfer mechanism. It also provides a critical literature review on the topic to resolve the discrepancy in experimental observations and to further clarify the underlying mechanisms.

Wenyan Li↗
DOE OSTI2021

Interfacial X-Ray Scattering from Small Surfaces: Adapting Mineral-Fluid Structure Methods for Microcrystalline Materials

Crystal truncation rod (CTR) X-ray diffraction is an invaluable tool for measuring mineral surface and adsorbate structures, and has been applied to several environmentally and geochemically important systems. Traditionally, the method has been restricted to single crystals with lateral dimensions >3 mm. Minerals that meet this size criterion represent a minute fraction of those that are relevant to interfacial geochemistry questions, however. Crystal screening, data collection, and CTR measurement methods have been developed for crystals of <0.3 mm in lateral size using the manganese oxide mineral chalcophanite (ZnMn 3 O 7 •3H 2 O) as a case study. Furthermore, this work demonstrates the feasibility of applying the CTR technique to previously inaccessible surfaces, opening up a large suite of candidate substrates for future study.

58 GEOSCIENCES↗
DOE OSTI2015

SHELXT – Integrated space-group and crystal-structure determination

SHELXT automates routine small-molecule structure determination starting from single-crystal reflection data, the Laue group and a reasonable guess as to which elements might be present. The new computer program SHELXT employs a novel dual-space algorithm to solve the phase problem for single-crystal reflection data expanded to the space group P1. Missing data are taken into account and the resolution extended if necessary. All space groups in the specified Laue group are tested to find which are consistent with the P1 phases. After applying the resulting origin shifts and space-group symmetry, the solutions are subject to further dual-space recycling followed by a peak search and summation of the electron density around each peak. Elements are assigned to give the best fit to the integrated peak densities and if necessary additional elements are considered. An isotropic refinement is followed for non-centrosymmetric space groups by the calculation of a Flack parameter and, if appropriate, inversion of the structure. The structure is assembled to maximize its connectivity and centred optimally in the unit cell. SHELXT has already solved many thousand structures with a high success rate, and is optimized for multiprocessor computers. It is, however, unsuitable for severely disordered and twinned structures because it is based on the assumption that the structure consists of atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

What Do Structures Tell Us About Chemokine Receptor Function and Antagonism?

Chemokines and their cell surface G protein–coupled receptors are critical for cell migration, not only in many fundamental biological processes but also in inflammatory diseases and cancer. Recent X-ray structures of two chemokines complexed with full-length receptors provided unprecedented insight into the atomic details of chemokine recognition and receptor activation, and computational modeling informed by new experiments leverages these insights to gain understanding of many more receptor:chemokine pairs. In parallel, chemokine receptor structures with small molecules reveal the complicated and diverse structural foundations of small molecule antagonism and allostery, highlight the inherent physicochemical challenges of receptor:chemokine interfaces, and suggest novel epitopes that can be exploited to overcome these challenges. The structures and models promote unique understanding of chemokine receptor biology, including the interpretation of two decades of experimental studies, and will undoubtedly assist future drug discovery endeavors.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2001

Structure of the Jovian Magnetodisk Current Sheet: Initial Galileo Observations

The ten-degree tilt of the Jovian magnetic dipole causes the magnetic equator to move back and forth across Jupiter's rotational equator and tile Galileo orbit that lies therein. Beyond about 24 Jovian radii, the equatorial current sheet thins and tile magnetic structure changes from quasi-dipolar into magnetodisk-like with two regions of nearly radial but antiparallel magnetic field separated by a strong current layer. The magnetic field at the center of the current sheet is very weak in this region. Herein we examine tile current sheet at radial distances from 24 55 Jovian radii. We find that the magnetic structure very much resembles tile structure seen at planetary magnetopause and tail current sheet crossings. Tile magnetic field variation is mainly linear with little rotation of the field direction, At times there is almost no small-scale structure present and the normal component of the magnetic field is almost constant through the current sheet. At other times there are strong small-scale structures present in both the southward and northward directions. This small-scale structure appears to grow with radial distance and may provide the seeds for tile explosive reconnection observed at even greater radial distances oil tile nightside. Beyond about 40 Jovian radii, the thin current sheet also appears to be almost constantly in oscillatory motion with periods of about 10 min. The amplitude of these oscillations also appears to grow with radial distance. The source of these fluctuations may be dynamical events in tile more distant magnetodisk.

Russell, C. T.↗
NASA NTRS1978

On the fine structure of cometary plasma tails

It is argued that the small-scale structures observed close to the plasma tail axis of comets may be a consequence of well-known finite-resistivity instabilities in the cometary cross-tail current sheet. While the 'tearing' mode instability, which causes a breakup of the layer along the current flow lines, may be responsible for the observed small condensation or 'knots' near the axis, the 'ripple' mode instability may give rise to the small-scale wavy structures.

Morrison, P. J.↗
DOE OSTI2025

Combining MicroED and native mass spectrometry for structural discovery of enzyme–small molecule complexes

With the goal of accelerating the discovery of small molecule–protein complexes, we leverage fast, low-dose, event-based electron counting microcrystal electron diffraction (MicroED) data collection and native mass spectrometry. This approach, which we term electron diffraction with native mass spectrometry (ED-MS), allows assignment of protein target structures bound to ligands with data obtained from crystal slurries soaked with mixtures of known inhibitors and crude biosynthetic reactions. This extends to libraries of printed ligands dispensed directly onto TEM grids for later soaking with microcrystal slurries, and complexes with noncovalent ligands. ED-MS resolves structures of the natural product, epoxide-based cysteine protease inhibitor E-64, and its biosynthetic analogs bound to the model cysteine protease, papain. It further identifies papain binding to its preferred natural products, by showing that two analogs of E-64 outcompete others in binding to papain crystals, and by detecting papain bound to E-64 and an analog from crude biosynthetic reactions, without purification. ED-MS also resolves binding of the CTX-M-14 β-lactamase, a target of active drug development, to the non-β-lactam inhibitor, avibactam, alone or in a cocktail of unrelated compounds. These results illustrate the utility of ED-MS for natural product ligand discovery and for structure-based screening of small molecule binders to macromolecular targets, promising utility for drug discovery.

MicroED↗
DOE OSTI2017

Observational Evidence for the Associated Formation of Blobs and Raining Inflows in the Solar Corona

The origin of the slow solar wind is still a topic of much debate. The continual emergence of small transient structures from helmet streamers is thought to constitute one of the main sources of the slow wind. Determining the height at which these transients are released is an important factor in determining the conditions under which the slow solar wind forms. To this end, we have carried out a multipoint analysis of small transient structures released from a north–south tilted helmet streamer into the slow solar wind over a broad range of position angles during Carrington Rotation 2137. Combining the remote-sensing observations taken by the Solar-TErrestrial RElations Observatory ( STEREO ) mission with coronagraphic observations from the SOlar and Heliospheric Observatory ( SOHO ) spacecraft, we show that the release of such small transient structures (often called blobs), which subsequently move away from the Sun, is associated with the concomitant formation of transient structures collapsing back toward the Sun; the latter have been referred to by previous authors as “raining inflows.” This is the first direct association between outflowing blobs and raining inflows, which locates the formation of blobs above the helmet streamers and gives strong support that the blobs are released by magnetic reconnection.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1992

Coronal energy distribution and X-ray activity in the small scale magnetic field of the quiet sun

The energy distribution in the small-scale magnetic field that pervades the solar surface, and its relationship to X-ray/coronal activity are discussed. The observed emission from the small scale structures, at temperatures characteristic of the chromosphere, transition region and corona, emanates from the boundaries of supergranular cells, within coronal bright points. This emission is characterized by a strong temporal and spatial variability with no definite pattern. The analysis of simultaneous, multiwavelength EUV observations shows that the spatial density of the enhanced as well as variable emission from the small scale structures exhibits a pronounced temperature dependence with significant maxima at 100,000 and 1,000,000 K. Within the limits of the spatial (1-5 arcsec) and temporal (1-5 min) resolution of data available at present, the observed variability in the small scale structure cannot account for the coroal heating of the quiet sun. The characteristics of their emission are more likely to be an indicator of the coronal heating mechanisms.

Habbal, S. R.↗
DOE OSTI2014

Gamma-ray probes of dark matter substructure

The substructure content of dark matter halos is interesting because it can be affected by complex galaxy physics and dark matter particle physics. However, observing the small scale structure of dark matter is a challenge. The subhalo abundance (mass function, minimum mass) and morphology (density profile, subhalo shape, subsubstructure) contain information about complex astrophysics (halo formation processes) and new exotic fundamental physics (dark matter interactions). Indirect detection of dark matter annihilation radiation (DMAR) in gamma rays may be the most direct method for observing small scale structure. I outline the ways in which gamma rays may probe halo substructure. If substructure is bountiful, it may be responsible for the eventual discovery of DMAR, for instance in galaxy clusters or the diffuse gamma-ray background. Otherwise, the observation of DMAR in places without much substructure, such as the Galactic center, would lead to strict limits on the properties of small scale structure. Properties of the gamma-ray angular power spectrum will also provide information or constraints on Milky Way halo substructure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Structure and dynamics of small polyimide oligomers with silicon as a function of aging

The effect of UV curing and shearing on the structure and behavior of a polyimide (PI) binder as it disperses silicon particles in a battery electrode slurry was investigated. PI dispersant effectiveness increases with UV curing time, which controls the overall binder molecular weight. Here, the shear force during electrode casting causes higher molecular weight PI to agglomerate, resulting in battery anodes with poorly dispersed Si particles that do not cycle well. It is hypothesized that when PI binder is added above a critical amount, it conformally coats the silicon particles and greatly impedes Li ion transport. There is an “interzonal region” for binder loading where it disperses silicon well and provides a coverage that facilitates Li transport through the anode material and into the silicon particles. These results have implications in ensuring reproducible electrode manufacturing and increasing cell performance by optimizing the PI structure and coordination with the silicon precursor.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Kinetic, Thermodynamic, and Structural Insight into the Mechanism of Phosphopantetheine Adenylyltransferase from Mycobacterium tuberculosis

Phosphopantetheine adenylyltransferase (PPAT) catalyzes the penultimate step in the coenzyme A (CoA) biosynthetic pathway, reversibly transferring an adenylyl group from ATP to 4'-phosphopantetheine (PhP) to form dephosphocoenzyme A. This reaction sits at the branch point between the de novo pathway and the salvage pathway, and has been shown to be a rate-limiting step in the biosynthesis of CoA. Importantly, bacterial and mammalian PPATs share little sequence homology, making the enzyme a potential target for antibiotic development. A series of steady-state kinetic, product inhibition, and direct binding studies with Mycobacterium tuberculosis PPAT (MtPPAT) was conducted and suggests that the enzyme utilizes a nonrapid-equilibrium random bi-bi mechanism. The kinetic response of MtPPAT to the binding of ATP was observed to be sigmoidal under fixed PhP concentrations, but substrate inhibition was observed at high PhP concentrations under subsaturating ATP concentrations, suggesting a preferred pathway to ternary complex formation. Negative cooperativity in the kinetic response of MtPPAT to PhP binding was observed under certain conditions and confirmed thermodynamically by isothermal titration calorimetry, suggesting the formation of an asymmetric quaternary structure during sequential ligation of substrates. Asymmetry in binding was also observed in isothermal titration calorimetry experiments with dephosphocoenzyme A and CoA. X-ray structures of MtPPAT in complex with PhP and the nonhydrolyzable ATP analogue adenosine-5'-[({alpha},{beta})-methyleno]triphosphate were solved to 1.57 {angstrom} and 2.68 {angstrom}, respectively. These crystal structures reveal small conformational changes in enzyme structure upon ligand binding, which may play a role in the nonrapid-equilibrium mechanism. We suggest that the proposed kinetic mechanism and asymmetric character in MtPPAT ligand binding may provide a means of reaction and pathway regulation in addition to that of the previously determined CoA feedback.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

A suite-level review of the neutron single-crystal diffraction instruments at Oak Ridge National Laboratory

The nascent suite of single-crystal neutron diffractometers at the Oak Ridge National Laboratory has no equal at any other neutron scattering facility worldwide and offers the potential to re-assert single-crystal diffraction using neutrons as a significant tool to study nuclear and magnetic structures of small unit cell crystals, nuclear structures of macromolecules, and diffuse scattering. Signature applications and features of single-crystal neutron diffraction are high resolution nuclear structure analysis, magnetic structure and spin density determinations, contrast variation (particularly D 2 O/H 2 O) for nuclear structural studies, lack of radiation damage when using crystals of biological molecules such as proteins, and the fidelity to measure nuclear and magnetic diffuse scattering with elastic discrimination.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Cryo-EM structures of the small-conductance Ca 2+ -activated K Ca 2.2 channel

Small-conductance Ca 2+ -activated K + (K Ca 2.1-K Ca 2.3) channels modulate neuronal and cardiac excitability. We report cryo-electron microscopy structures of the K Ca 2.2 channel in complex with calmodulin and Ca 2+ , alone or bound to two small molecule inhibitors, at 3.18, 3.50, 2.99 and 2.97 angstrom resolution, respectively. Extracellular S3-S4 loops in β-hairpin configuration form an outer canopy over the pore with an aromatic box at the canopy’s center. Each S3-S4 β-hairpin is tethered to the selectivity filter in the neighboring subunit by inter-subunit hydrogen bonds. This hydrogen bond network flips the aromatic residue (Tyr362) in the filter’s GYG signature by 180°, causing the outer selectivity filter to widen and water to enter the filter. Disruption of the tether by a mutation narrows the outer selectivity filter, realigns Tyr362 to the position seen in other K + channels, and significantly increases unitary conductance. UCL1684, a mimetic of the bee venom peptide apamin, sits atop the canopy and occludes the opening in the aromatic box. AP14145, an analogue of a therapeutic for atrial fibrillation, binds in the central cavity below the selectivity filter and induces closure of the inner gate. These structures provide a basis for understanding the small unitary conductance and pharmacology of K Ca 2.x channels.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1993

Numerical Simulation of a High Mach Number Jet Flow

The recent efforts to develop accurate numerical schemes for transition and turbulent flows are motivated, among other factors, by the need for accurate prediction of flow noise. The success of developing high speed civil transport plane (HSCT) is contingent upon our understanding and suppression of the jet exhaust noise. The radiated sound can be directly obtained by solving the full (time-dependent) compressible Navier-Stokes equations. However, this requires computational storage that is beyond currently available machines. This difficulty can be overcome by limiting the solution domain to the near field where the jet is nonlinear and then use acoustic analogy (e.g., Lighthill) to relate the far-field noise to the near-field sources. The later requires obtaining the time-dependent flow field. The other difficulty in aeroacoustics computations is that at high Reynolds numbers the turbulent flow has a large range of scales. Direct numerical simulations (DNS) cannot obtain all the scales of motion at high Reynolds number of technological interest. However, it is believed that the large scale structure is more efficient than the small-scale structure in radiating noise. Thus, one can model the small scales and calculate the acoustically active scales. The large scale structure in the noise-producing initial region of the jet can be viewed as a wavelike nature, the net radiated sound is the net cancellation after integration over space. As such, aeroacoustics computations are highly sensitive to errors in computing the sound sources. It is therefore essential to use a high-order numerical scheme to predict the flow field. The present paper presents the first step in a ongoing effort to predict jet noise. The emphasis here is in accurate prediction of the unsteady flow field. We solve the full time-dependent Navier-Stokes equations by a high order finite difference method. Time accurate spatial simulations of both plane and axisymmetric jet are presented. Jet Mach numbers of 1.5 and 2.1 are considered. Reynolds number in the simulations was about a million. Our numerical model is based on the 2-4 scheme by Gottlieb & Turkel. Bayliss et al. applied the 2-4 scheme in boundary layer computations. This scheme was also used by Ragab and Sheen to study the nonlinear development of supersonic instability waves in a mixing layer. In this study, we present two dimensional direct simulation results for both plane and axisymmetric jets. These results are compared with linear theory predictions. These computations were made for near nozzle exit region and velocity in spanwise/azimuthal direction was assumed to be zero.

Hayder, M. Ehtesham↗
DOE OSTI2017

Study of quasi-two- and three-dimensional ordered porous structures by means of small-angle X-ray scattering in the grazing incidence geometry

The structure of surface layers of thin metal inverse opals has been studied first by the grazing-incidence small-angle X-ray scattering technique. Contributions of the form factor and structure factor to the small-angle diffraction pattern have been separated using a numerical model of the scattering process. The complementary use of the small-angle X-ray scattering and grazing-incidence small-angle X-ray scattering techniques has provided independent information about the bulk and surface properties of the samples and allowed a type of defect in the investigated structures to be determined. The measurement results have been verified by atomic force microscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗