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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 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Tutorial on Chemical Pressure Analysis: How Atomic Packing Drives Laves/Zintl Intergrowth in K3Au5Tl

The tight atomic packing generally exhibited by alloys and intermetallics can create the impression of their being composed of hard spheres arranged to maximize their density. As such, the atomic size factor has historically been central to explanations of the structural chemistry of these systems. However, the role atomic size plays structurally has traditionally been inferred from empirical considerations. The recently developed DFT-Chemical Pressure (CP) analysis has opened a path to investigating these effects with theory. In this article, we provide a step-by-step tutorial on the DFT-CP method for non-specialists, along with advances in the approach that broaden its applicability. A new version of the CP software package is introduced, which features an interactive system that guides the user in preparing the necessary electronic structure data and generating the CP scheme, with the results being readily visualized with a web browser (and easily incorporated into websites). For demonstration purposes, we investigate the origins of the crystal structure of K3Au5Tl, which represents an intergrowth of Laves and Zintl phase domains. Here, CP analysis reveals that the intergrowth is supported by complementary CP features of NaTl-type KTl and MgCu2-type KAu2 phases. In this way, K3Au5Tl exemplifies how CP effects can drive the merging for geometrical motifs derived from different families of intermetallics through a mechanism referred to as epitaxial stabilization.

36 MATERIALS SCIENCE↗
NASA NTRS2004

Space Shuttle Columbia Reconstruction Effort: An Analysis of the Thermal Protection System.

Upon the breakup of the Space Shuffle Columbia, which occurred during peak heating, at an altitude of 200,000 feet, and traveling at Mach 19, the daunting responsibility was placed upon National Aeronautics and Space Administration (NASA) to determine the root cause of the accident. One of the foremost tasks was to begin locating Columbia's debris, which was scattered acr ss a 2,000 square miles area of Texas and into western Louisiana. Each potential shuttle debris piece found was categorized and the longitude and latitude noted. This provided crucial data to the vehicle's breakup trajectory path and aided in locating key shuffle components. Since the airframe and tiles would be the primary focus during the reconstruction effort at the Kennedy Space center in Florida, packing and shipping was crucial to the preservation of the shape and condition of each recovered object. Over 83,000 pieces of Columbia, in a five-month timeframe, were located. The recovered tiles still bonded to structure indicated failures modes due to heating and aerodynamic loads. Also, different types of tile bond failure modes were observed, with adhesion failures at the Koropon layer or material failure at the tile's densification layer. Numerous tiles had the identification markings burned off, slumping of the Reaction-Cured Glass (RCG) coating, and of the Ll-900 silica base material. The conditions in which the tiles were found resulted in developing methods to aid in the identification of the tile. Correctly identifying each tile was critical to understanding the heating patterns of the tiles in relationship to the vehicle, since it was known that the lower left wing received the initial external tank foam impact. With the aid of multiple disciplines, the clues found in the TPS debris, lead to the root cause of the breakup of Columbia.

Micklos, Ann M.↗
DOE OSTI2017

Crystal structure of an orthomyxovirus matrix protein reveals mechanisms for self-polymerization and membrane association

Many enveloped viruses encode a matrix protein. In the influenza A virus, the matrix protein M1 polymerizes into a rigid protein layer underneath the viral envelope to help enforce the shape and structural integrity of intact viruses. The influenza virus M1 is also known to mediate virus budding as well as the nuclear export of the viral nucleocapsids and their subsequent packaging into nascent viral particles. Despite extensive studies on the influenza A virus M1 (FLUA-M1), only crystal structures of its N-terminal domain are available. Here we report the crystal structure of the full-length M1 from another orthomyxovirus that infects fish, the infectious salmon anemia virus (ISAV). The structure of ISAV-M1 assumes the shape of an elbow, with its N domain closely resembling that of the FLUA-M1. The C domain, which is connected to the N domain through a flexible linker, is made of four α-helices packed as a tight bundle. In the crystal, ISAV-M1 monomers form infinite 2D arrays with a network of interactions involving both the N and C domains. Results from liposome flotation assays indicated that ISAV-M1 binds membrane via electrostatic interactions that are primarily mediated by a positively charged surface loop from the N domain. Furthemore, cryoelectron tomography reconstruction of intact ISA virions identified a matrix protein layer adjacent to the inner leaflet of the viral membrane. The physical dimensions of the virion-associated matrix layer are consistent with the 2D ISAV-M1 crystal lattice, suggesting that the crystal lattice is a valid model for studying M1–M1, M1–membrane, and M1–RNP interactions in the virion.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Phase Diagram and Structure Map of Binary Nanoparticle Superlattices from a Lennard-Jones Model

A first-principles prediction of the binary nanoparticle phase diagram assembled by solvent evaporation has eluded theoretical approaches. In this paper, we show that a binary system interacting through the Lennard-Jones (LJ) potential contains all experimental phases in which nanoparticles are effectively described as quasi hard spheres. We report a phase diagram consisting of 53 equilibrium phases, whose stability is quite insensitive to the microscopic details of the potentials, thus giving rise to some type of universality. Furthermore, we show that binary lattices may be understood as consisting of certain particle clusters, i.e., motifs, that provide a generalization of the four conventional Frank–Kasper polyhedral units. Our results show that metastable phases share the very same motifs as equilibrium phases. Finally, we discuss the connection with packing models, phase diagrams with repulsive potentials, and the prediction of likely experimental superlattices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Small-Angle X-ray Scattering Study of Protein Complexes with Tea Polyphenols

Exploration of the structure of protein complexes, especially the change in conformation and aggregation behavior of proteins upon ligand binding, is crucial to clarify their bioactivities at the molecular level. We applied solution small-angle X-ray scattering (SAXS) to study the complex structure of bovine serum albumin (BSA) and trypsin binding with tea polyphenols, that is, catechin and epigallocatechin gallate (EGCG). We found that tea polyphenols can steadily promote the aggregation of proteins and protein complexes through their bridging effect. The numbers of proteins in the complexes and in the aggregates of complexes are extracted from SAXS intensity profiles, and their dependences as a function of the molar ratio of polyphenol to protein are discussed. EGCG has stronger capability than catechin to promote complex formation and further aggregation, and the aggregates of complexes have a denser core with a relatively smooth surface. The aggregates induced by catechin are loosely packed with a rough surface. BSA shows higher stability than trypsin in the formation of complex with a well-folded conformation. The synergistic unfolding of trypsin results in larger aggregates in the mixtures with more tea polyphenols. The binding affinity and number of tea polyphenols bound to each protein are further determined using fluorescence spectroscopy. Furthermore, the structure of protein complexes explored in this work is referable in the preparation of protein complex-based particles and the understanding of polyphenol-induced formation and further aggregation of protein complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Anchored Clathrate Waters Bind Antifreeze Proteins to Ice

The mechanism by which antifreeze proteins (AFPs) irreversibly bind to ice has not yet been resolved. The ice-binding site of an AFP is relatively hydrophobic, but also contains many potential hydrogen bond donors/acceptors. The extent to which hydrogen bonding and the hydrophobic effect contribute to ice binding has been debated for over 30 years. Here we have elucidated the ice-binding mechanism through solving the first crystal structure of an Antarctic bacterial AFP. This 34-kDa domain, the largest AFP structure determined to date, folds as a Ca{sup 2+}-bound parallel beta-helix with an extensive array of ice-like surface waters that are anchored via hydrogen bonds directly to the polypeptide backbone and adjacent side chains. These bound waters make an excellent three-dimensional match to both the primary prism and basal planes of ice and in effect provide an extensive X-ray crystallographic picture of the AFP{vert_ellipsis}ice interaction. This unobstructed view, free from crystal-packing artefacts, shows the contributions of both the hydrophobic effect and hydrogen bonding during AFP adsorption to ice. We term this mode of binding the 'anchored clathrate' mechanism of AFP action.

08 HYDROGEN↗
DOE OSTI2020

Improving the picture of atomic structure in nonoriented polymer domains using the pair distribution function: A study of polyamide 6

Abstract Investigations of the atomic structures within polyamides started over 80 years ago and continue today. These weakly ordered materials diffract X‐rays poorly and typically require postprocessing to obtain idealized samples for structural studies. An important goal remains to develop techniques to study the local structure in its natural state, with atomic resolution, and with sensitivity to subtle changes due to synthesis conditions or other technologically relevant processing procedures. Here, we compare the structures of as‐produced, nonoriented polyamide 6 ([C 6 H 11 NO] n ) from both hydrolytic and anionic processes. A total scattering pair distribution function approach is used to elucidate information about the atomic bonding, molecular conformation, chain packing, crystallite size, and ratio of ordered to disordered domain content. The results are compared with those from standard analytical methods.

Terban, Maxwell W.↗
DOE OSTI2022

Interdigitation-Induced Order and Disorder in Asymmetric Membranes

We studied the transleaflet coupling of compositionally asymmetric liposomes in the fluid phase. The vesicles were produced by cyclodextrin-mediated lipid exchange and contained dipalmitoyl phosphatidylcholine (DPPC) in the inner leaflet and different mixed-chain phosphatidylcholines (PCs) as well as milk sphingomyelin (MSM) in the outer leaflet. In order to jointly analyze the obtained small-angle neutron and X-ray scattering data, we adapted existing models of trans-bilayer structures to measure the overlap of the hydrocarbon chain termini by exploiting the contrast of the terminal methyl ends in X-ray scattering. In all studied systems, the bilayer-asymmetry has large effects on the lipid packing density. Fully saturated mixed-chain PCs interdigitate into the DPPC-containing leaflet and evoke disorder in one or both leaflets. The long saturated acyl chains of MSM penetrate even deeper into the opposing leaflet, which in turn has an ordering effect on the whole bilayer. These results are qualitatively understood in terms of a balance of entropic repulsion of fluctuating hydrocarbon chain termini and van der Waals forces, which is modulated by the interdigitation depth. Monounsaturated PCs in the outer leaflet also induce disorder in DPPC despite vestigial or even absent interdigitation. Instead, the transleaflet coupling appears to emerge here from a matching of the inner leaflet lipids to the larger lateral lipid area of the outer leaflet lipids.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

On the origin and behavior of irradiation-induced c-component dislocation loops in magnesium

C-component dislocation loops are one of the unique defects in hexagonal close-packed (hcp) crystals that promote the accelerated growth and void formation under irradiation. In this paper, we report in situ observation of c-component dislocation loop formation in Mg under electron irradiation with emphasis on their atomic structures. Aberration-corrected scanning transmission electron microscopy imaging is utilized to reveal four possible types of double-layer loops, which were identified as different types of stacking fault and dislocation core structures. Triple- and quadruple-layer c-component dislocation loops were also observed. The formation mechanisms of the four types of double-layer loops were revealed via molecular dynamics simulations. The experimentally observed formation rate of the single- and double-layer dislocation loops is controlled by their formation energies. Finally, our direct experimental observations in combination with molecular dynamics simulations provide fundamental insight into the mechanisms governing nucleation and growth of the c-component dislocation loops as well as their interactions, which could potentially help with future development of irradiation-resistant materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

XFEL Microcrystallography of Self-Assembling Silver n -Alkanethiolates

New synthetic hybrid materials and their increasing complexity have placed growing demands on crystal growth for single-crystal X-ray diffraction analysis. Unfortunately, not all chemical systems are conducive to the isolation of single crystals for traditional characterization. Here, small-molecule serial femtosecond crystallography (smSFX) at atomic resolution (0.833 Å) is employed to characterize microcrystalline silver n-alkanethiolates with various alkyl chain lengths at X-ray free electron laser facilities, resolving long-standing controversies regarding the atomic connectivity and odd–even effects of layer stacking. smSFX provides high-quality crystal structures directly from the powder of the true unknowns, a capability that is particularly useful for systems having notoriously small or defective crystals. We present crystal structures of silver n-butanethiolate (C4), silver n-hexanethiolate (C6), and silver n-nonanethiolate (C9). We show that an odd–even effect originates from the orientation of the terminal methyl group and its role in packing efficiency. We also propose a secondary odd–even effect involving multiple mosaic blocks in the crystals containing even-numbered chains, identified by selected-area electron diffraction measurements. Finally, we conclude with a discussion of the merits of the synthetic preparation for the preparation of microdiffraction specimens and compare the long-range order in these crystals to that of self-assembled monolayers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Epitaxial growth of metastable multiferroic AlFeO{sub 3} film on SrTiO{sub 3} (111) substrate

GaFeO{sub 3}-type AlFeO{sub 3} is consisted of oxygen octahedra and tetrahedra containing Al and Fe ions and is known to have a non-centrosymmetric polar structure with space group Pna2{sub 1}. We tried to grow epitaxial GaFeO{sub 3}-type AlFeO{sub 3} films on SrTiO{sub 3} (111) substrates by pulsed laser deposition technique. Both the atomic arrangement of close-packed and the atomic distance of the substrate surface played important roles in stabilizing GaFeO{sub 3}-type AlFeO{sub 3} on the substrate. Piezoresponse force microscopy measurements clearly showed that GaFeO{sub 3}-type AlFeO{sub 3} films have ferroelectricity at room temperature. In addition, AlFeO{sub 3} film also showed pinched-like hysteresis loop with T{sub N} ∼ 317 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Macromolecular phasing using diffraction from multiple crystal forms

A phasing algorithm for macromolecular crystallography is proposed that utilizes diffraction data from multiple crystal forms – crystals of the same molecule with different unit-cell packings (different unit-cell parameters or space-group symmetries). The approach is based on the method of iterated projections, starting with no initial phase information. The practicality of the method is demonstrated by simulation using known structures that exist in multiple crystal forms, assuming some information on the molecular envelope and positional relationships between the molecules in the different unit cells. With incorporation of new or existing methods for determination of these parameters, the approach has potential as a method for ab initio phasing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Atomic-force microscopy and photoluminescence of nanostructured CdTe

Low-dimensional CdTe nanorods with a diameter of 10-30 nm and a high aspect ratio that reaches 100 are studied. The nanorods are grown by the physical vapor transport method with the use of Bi precipitates on the substrates. In addition, thin films of closely packed CdTe nanorods with the transverse dimensions {approx}(100-200) nm are grown. Atomic-force microscopy shows that the cross sections of all of the nanorods were hexagonally shaped. By photoluminescence measurements, the inference about the wurtzite structure of CdTe is supported, and the structural quality, electron-phonon coupling, and defects are analyzed. On the basis of recent ab initio calculations, the nature of defects responsible for the formation of deep levels in the CdTe layers and bulk crystals are analyzed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Snow ALbedo eVOlution (SALVO) Campaign Qualitative Characterization of Snowpack Stratigraphy from April - June, 2024 in Utqiagivk, AK

The physical structure of the snowpack is impacted by and impacts the exchange of energy with the atmosphere. Qualitative characterization of snowpack stratigraphy in snow pits provides context for what physical processes are changing the snow (e.g., melt, wind-packing, hoar formation). 36 snowpits were dug as part of the 2024 Snow Albedo Evolution (SALVO) field campaign. Snow grain stratigraphy was recorded using standard International Association of Cryospheric Sciences (IACS) snow grain classification ( https://cryosphericsciences.org/publications/snow-classification/) and hand hardness tests (in order of least hard to hardest: F (fist), 4F (four fingers), 1F (one finger), P (pencil), K (knife), I (ice)). These snowpits were generally co-located with library site albedo measurements and are given the same index (Date, Site, Location, Position) when appropriate (see broadband and spectral albedo data archived from the SALVO II project).

Depth to bottom of snow layer↗
DOE OSTI2018

Properties of molten CaCO 3 at high pressure

We report here the structure of molten CaCO3 studied by in situ X-ray diffraction using a Paris-Edinburgh press up to 8.7 GPa. Variations are observed in the medium range order with shrinkage of the intermolecular contributions, reflecting higher packing efficiency of the carbonate molecules. Density of the melt is obtained from the radial distribution functions, assuming a constant coordination number of 3 for the C-O contribution. Bulk modulus values increase by a factor of 2 over the experimental pressure-temperature range, reaching a value similar to that of underlying crystalline phases at the highest pressure investigated. These are the first direct density measurements of compressed CaCO3 melt; they agree well with recent ab initio predictions (Li et al., 2017), which implies that the reported flattening of the melting curve followed by a slightly negative curve above 8 GPa cannot be due to crystal-melt density inversion. Instead, the enthalpy of fusion is likely responsible, and we note the peculiar high diffusivity of oxygen in crystalline calcite-V in this regard, with further implications for the mobility of carbonate melts at depth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

The PKI collector

The design and manufacturing of a solar thermal collector is discussed. The collector has three primary subsystems: concentrator, receiver/fluid loop, and controls. Identical curved reflective columns are utilized in a faceted Fresnel design to support 864 one foot square flat inexpensive second-surface, silvered glass mirrors. The columns are ganged together and rotated through their centers of gravity to provide elevation tracking. The concentrator is supported by a lightweight spaceframe structure which distributes all wind and gravity loads to the base supports. The base of the structure is a track which rotates on wheels mounted on concrete piers. A parallel tube steel heat exchanger is mounted at the concentrator focal area in a well insulated, galvanized steel housing. Two rows of vertical close-packed, staggered tubes connect a mud header and a steam header. Automatic two axis tracking and operational control is provided with a microprocessor based package. Concentrator-mounted shadowbands are the basis for active tracking. A software program provides azimuthal tracking during cloudy periods.

Rice, M. P.↗