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At least 163 records · Page 9

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NASA NTRS1990

Reactivity of pi-complexes of Ti, V, and Nb towards dithioacetic acid: Synthesis and structure of novel metal sulfur-containing complexes

In order to use sulfur-containing resources economically and with minimal environmental damage, it is important to understand the desulfurization processes. Hydrodesulfurization, for example, is carried out on the surface of a heterogeneous metal sulfide catalyst. Studies of simple, soluble inorganic systems provide information regarding the structure and reactivity of sulfur-containing compounds with metal complexes. Further, consistent with recent trends in materials chemistry, many model compounds warrant further study as catalyst precursors. The reactivity of low-valent organometallic sandwich pi-complexes toward dithiocarboxylic acids is described. For example, treatment of bisbenzene vanadium with CH3CSSH affords a divanadium tetrakis(dithioacetate) complex. The crystallographically determined V-V bond distance, 2.800(2), is nearly the same as the V-V bond distance in a V(mu-nu squared-S2)2V' unit in the mineral patonite (VS4)n. The stability of the V2S4 core in the dimer is demonstrated by evidence of V2S4(+) in the mass spectrum (70 eV, solid probe) of the vanadium dimer. Several other systems relevant to HDS catalysis are also discussed.

Duraj, Stan A.↗

NASA NTRS1987

Liquid phase epitaxy growth of GaAs/GaAlAs multi-quantum well structures

Experiments in liquid phase epitaxial fabrication of thin GaAs/GaAlAs layers over a planar substrates have been carried out. Layer thicknesses smaller than 300 A were routinely obtained, with the best result being 120 A. Interface sharpness between the layers is approximately 10 A, which is comparable to OMCVD results, but the layers' thicknesses are usually not uniform. Of the experimental parameters, the growth time and the cooling rate seem to have the largest effect on the obtained layer thickness, while the growth temperature and the substrate crystallographic orientation produce less noticeable effects. Quantum effects in the grown layers were observed by photoluminescence measurements.

Cser, J.↗

NASA NTRS1996

The Cooling History and Structure of the Ordinary Chondrite Parent Bodies

Most major meteorite classes exhibit significant ranges of metamorphism. The effects of metamorphism have been extensively characterized, but the heat source(s) and the metamorphic environment are unknown. Proposed beat sources include Al-26, Fe-60, electromagnetic induction, and impact. It is typically assumed that metamorphism occurred in parent bodies of some sort, but it uncertain whether these bodies were highly structured ("onion skins") or were chaotic mixes of material ("rubble piles"). The lack of simple trends of metallographic cooling rates with petrologic type has been considered supportive of both concepts. In this study, we use induced thermoluminescence (TL) as an indicator of thermal history. The TL of ordinary chondrites is produced by sodic feldspar, and the induced TL peak temperature is related to its crystallographic order/disorder. Ordered feldspar has TL peak temperatures of approx. 120 C, and disordered feldspar has TL peak temperatures of approx. 220 C. While ordered feldspar can be easily disordered in the laboratory by heating above 650 C and is easily quenched in the disordered form, producing ordered feldspar requires cooling at geologic cooling rates. We have measured the induced TL properties of 101 equilibrated ordinary chondrites, including 49 H, 29 L, and 23 LL chondrites. For the H chondrites there is an apparent trend of decreasing induced TL peak temperature with increasing petrologic type. H4 chondrites exhibit a tight range of TL peak temperatures, 190 C - 200 C, while H6 chondrites exhibit TL peak temperatures between 180 C and 190 C. H5 chondrites cover the range between H4 and H6, and also extend up to 210 C. Similar results are obtained for LL chondfiles and most L6 chondrites have lower induced TL peak temperatures than L5 chondrites.

Benoit, P. H.↗

NASA NTRS2016

Low Temperature Rhombohedral Single Crystal SiGe Epitaxy on c-plane Sapphire

Current best practice in epitaxial growth of rhombohedral SiGe onto (0001) sapphire (Al2O3) substrate surfaces requires extreme conditions to grow a single crystal SiGe film. Previous models described the sapphire surface reconstruction as the overriding factor in rhombohedral epitaxy, requiring a high temperature Al-terminated surface for high quality films. Temperatures in the 850-1100 C range were thought to be necessary to get SiGe to form coherent atomic matching between the (111) SiGe plane and the (0001) sapphire surface. Such fabrication conditions are difficult and uneconomical, hindering widespread application. This work proposes an alternative model that considers the bulk sapphire structure and determines how the SiGe film nucleates and grows. Accounting for thermal expansion effects, calculations using this new model show that both pure Ge and SiGe can form single crystal films in the 450-550 C temperature range. Experimental results confirm these predictions, where x-ray diffraction and atomic force microscopy show the films fabricated at low temperature rival the high temperature films in crystallographic and surface quality. Finally, an explanation is provided for why films of comparable high quality can be produced in either temperature range.

Duzik, Adam J.↗

NASA NTRS2016

Crystallographic Characterization of Extraterrestrial Materials by Energy-Scanning X-ray Diffraction

We have continued our long-term project using X-ray diffraction to characterize a wide range of extraterrestrial samples. The stationary sample method with polychromatic X-rays is advantageous because the irradiated area of the sample is always same and fixed, meaning that all diffraction spots occur from the same area of the sample, however, unit cell parameters cannot be directly obtained by this method though they are very important for identification of mineral and for determination of crystal structures. In order to obtain the cell parameters even in the case of the sample stationary method, we apply energy scanning of a micro-beam of monochromatic SR at SPring-8.

Hagiya, Kenji↗

NASA NTRS1989

TEM studies of oxidized NiAl and Ni3Al cross sections

Cross sections of oxide scale/(Ni-Al) intermetallics were prepared by a new method and studied using primarily TEM. The cross sections were prepared by encasing an oxidized metal specimen sandwich in a low-melting-temperature zinc alloy. Observations of oxidized zirconium-doped beta-NiAl cross sections revealed crystallographic voids beneath an adherent Al2O3 scale. The oxide-metal interface was incoherent, but a high dislocation density in the metal near the interface suggested that a large tensile stress was induced by the attached oxide scale. A duplex Al2O3-NiAl2O4 scale formed on zirconium-doped and zirconium/boron-doped gamma-prime-Ni3Al alloys. Additional results are presented involving oxidation mechanisms and oxide-metal interface structures.

Doychak, J.↗

NASA NTRS1995

Liquid metal micro heat pipes for space radiator applications

Micromachining is a chemical means of etching three-dimensional structures, typically in single-crystalline silicon. These techniques are leading toward what is coming to be referred to as MEMS (micro electro mechanical systems), where in addition to the ordinary two dimensional (planar) microelectronics, it is possible to build three-dimensional micromotors, electrically-actuated microvalves, hydraulic systems, and much more on the same microchip. These techniques become possible because of differential etching rates of various crystallographic planes and materials used for semiconductor microfabrication. The University of Cincinnati group in collaboration with NASA Lewis formed micro heat pipes in silicon by the above techniques. Work is ongoing at a modest level, but several essential bonding and packaging techniques have been recently developed. Currently, we have constructed and filled water/silicon micro heat pipes. Preliminary thermal tests of arrays of 125 micro heat pipes etched in a 1 inch x 1 inch x 250 micron silicon wafer have been completed. These pipes are instrumented with extremely small P-N junctions to measure their effective conductivity and their maximum operating power. A relatively simple one-dimensional model has been developed in order to predict micro heat pipes' operating characteristics. This information can be used to optimize micro heat pipe design with respect to length, hydraulic diameter, and number of pipes. Work is progressing on the fabrication of liquid-metal micro heat pipes. In order to be compatible with liquid metal (sodium or potassium), the inside of the micro heat pipes will be coated with a refractory metal (such as tungsten, molybdenum, or titanium).

Gerner, F. M.↗

NASA NTRS1999

Application of Single Crystal Failure Criteria: Theory and Turbine Blade Case Study

The orientation of the single crystal material within a structural component is known to affect the strength and life of the part. The first stage blade of the High Pressure Fuel Turbopump (HPFTP)/ Alternative Turbopump Development (ATD), of the Space Shuttle Main Engine (SSME) was used to study the effects of secondary axis'orientation angles on the failure rate of the blade. A new failure criterion was developed based on normal and shear strains on the primary crystallographic planes. The criterion was verified using low cycle fatigue (LCF) specimen data and a finite element model of the test specimens. The criterion was then used to study ATD/HPFTP first stage blade failure events. A detailed ANSYS finite element model of the blade was used to calculate the failure parameter for the different crystallographic orientations. A total of 297 cases were run to cover a wide range of acceptable orientations within the blade. Those orientations are related to the base crystallographic coordinate system that was created in the ANSYS finite element model. Contour plots of the criterion as a function of orientation for the blade tip and attachment were obtained. Results of the analysis revealed a 40% increase in the failure parameter due to changing of the primary and secondary axes of material orientations. A comparison between failure criterion predictions and actual engine test data was then conducted. The engine test data comes from two ATD/HPFTP builds (units F3- 4B and F6-5D), which were ground tested on the SSME at the Stennis Space Center in Mississippi. Both units experienced cracking of the airfoil tips in multiple blades, but only a few cracks grew all the way across the wall of the hollow core airfoil.

Sayyah, Tarek↗

NASA NTRS1998

Locations of Halide Ions in Tetragonal Lysozyme Crystals

Anions play an important role in the crystallization of lysozyme, and are known to bind to the crystalline protein. Previous studies employing X-ray crystallography had found one chloride ion binding site in the tetragonal crystal form of the protein and four nitrate ion binding sites in the monoclinic form. Studies using other approaches have reported more chloride ion binding sites, but their locations were not known. Knowing the precise location of these anions is also useful in determining the correct electrostatic fields surrounding the protein. In the first part of this study the anion positions in the tetragonal form were determined from the difference Fourier map obtained from the lysozyme crystals grown in bromide and chloride solutions under identical conditions. The anion locations were then obtained from standard crystallographic methods and five possible anion binding sites were found in this manner. The sole chloride ion binding site found in previous studies was confirmed. The remaining four sites were new ones for tetragonal lysozyme crystals. However, three of these new sites and the previously found one corresponded to the four unique binding sites found for nitrate ions in monoclinic crystals. This suggests that most of the anion binding sites in lysozyme remain unchanged, even when different anions and different crystal forms of lysozyme are employed. It is unlikely that there are many more anions in the tetragonal lysozyme crystal structure. Assuming osmotic equilibrium it can be shown that there are at most three more anions in the crystal channels. Some of the new anion binding sites found in this study were, as expected, in pockets containing basic residues. However, some of them were near neutral, but polar, residues. Thus, the study also showed the importance of uncharged, but polar groups, on the protein surface in determining its electrostatic field. This was important for the second part of this study where the electrostatic field surrounding the protein was accurately determined. This was achieved by solving the linearized version of the Poisson-Boltzmann equation for the protein in solution. The solution was computed employing the commercial code Delphi which uses a finite difference technique. This has recently become available as a module in the general protein visualization code Insight II. Partial charges were assigned to the polar groups of lysozyme for the calculations done here. The calculations showed the complexity of the electrostatic field surrounding the protein. Although most of the region near the protein surface had a positive field strength, the active site cleft was negatively charged and this was projected a considerable distance. This might explain the occurrence of "head-to-side" interactions in the formation of lysozyme aggregates in solution. Pockets of high positive field strength were also found in the vicinity of the anion locations obtained from the crystallographic part of this study, confirming the validity of these calculations. This study clearly shows not only the importance of determining the counterion locations in protein crystals and the electrostatic fields surrounding the protein, but also the advantage of performing them together.

Lim, Kap↗

NASA NTRS1994

Structure of 4-methylpyridinium Hydrogen Sulfide

4-Methylpyridinium hydrogen sulfide, (C6H7NH)HS, M(sub r) = 127.21, consists of C6H7NH(+) cations and HS(-) anions. Z = 2 for the crystal with monoclinic space group Cm (#8), dimensions of a = 8.679(2) A, b = 7.964(1) A, and c = 4.860(2) A, an angle beta of 101.10(2) degrees, and a volume of V = 329.6(3) A(exp 3). R = 0.039 and R(sub w) = 0.048 for 385 reflections with F(sub o)(exp 2) greater than 3 sigma(F(sub o)(exp 2)) and 59 variables. Both the C6H7NH(+) cation and the HS(-) anion lie on crystallographic mirror planes with the N,S, two carbon atoms, and two hydrogen atoms positioned in the planes. The hydrogen atom of the HS(-) anion was not located.

Andras, Maria T.↗

NASA NTRS1989

Molecular modeling of calmodulin: a comparison with crystallographic data

Two methods of side-chain placement on a modeled protein have been examined. Two molecular models of calmodulin were constructed that differ in the treatment of side chains prior to optimization of the molecule. A virtual bond analysis program developed by Purisima and Scheraga was used to determine the backbone conformation based on 2.2 angstroms resolution C alpha coordinates for the molecules. In the first model, side chains were initially constructed in an extended conformation. In the second model, a conformational grid search technique was employed. Calcium ions were treated explicitly during energy optimization using CHARMM. The models are compared to a recently published refined crystal structure of calmodulin. The results indicate that the initial choices for side-chains, but also significant effects on the main-chain conformation and supersecondary structure. The conformational differences are discussed. Analysis of these and other methods makes possible the formulation of a methodology for more appropriate side-chain placement in modeled proteins.

NASA Discipline Exobiology↗

NASA NTRS1978

The law of constant rejection

Improvements in analytical technique, study of multielement partitioning in natural systems, and improvements in ionic radius values have permitted construction of Onuma diagrams, in which the logarithm of partition coefficient is plotted versus ionic radius. The optimum radii, corresponding to crystallographic sites, do change in response to changes in major element composition for any particular mineral-type. In natural systems elements compete for sites rather than substituting for another element. It is proposed on empirical grounds, for equilibrium ionic bonding, that Onuma diagram curves for a particular lattice site are parabolic near optimum radius, linear elsewhere, parallel for different valences, and mirror images on opposite sides of optimum. Deviations may be due to overlapping peaks, liquid structure, polyvalence, bonding differences, contamination, kinetics, alteration, etc. However, dominant crystal-chemical control is indicated.

Philpotts, J. A.↗

NASA NTRS2002

Tetragonal Lysozyme, From Monomer to Crystal

The data now leads us to a comprehensive model for the process by which tetragonal lysozyme crystals are nucleated and subsequently grow. Lysozyme is typically desolubilized by addition of ionic salts. The salt anions bind to basic and other sites on the protein and promote protein-protein interactions, i.e., initiate the nucleation self assembly process. Formation of protein-protein interactions occurs at the expense of the protein-anion interactions, with the anions being released to the solution. The association follows a defined pattern, forming the "head to side" interactions of the crystal 4(3) helix. The presence of the high salt also promotes hydrophobic interactions between the protein molecules, further tightening their interaction. The solute assembly process persists after crystal nucleation, and the 4(3) helical structures form the subsequent growth units. AFM measurements show that the growth units follow the dimensions of these helices, and that those on the surface are more compact about the c-axis than in the bulk crystal, with adjacent helices riot being in contact. This further supports the role of hydrophobic interactions, as the surface is still in contact with the bulk solution. Once buried within the crystal the protein:salt ratio radically changes and the hydrophobic interactions relax to those measured crystallographically. Thus the crystal growth process recapitulates the initial stages of the nucleation process, and the two seamlessly merge. Experimental evidence, based upon face growth rate, AFM, and fluorescence energy transfer data, for a postulated model of the nucleation of tetragonal lysozyme crystals and how it transitions into crystal growth will be presented.

Pusey, Marc L.↗

NASA NTRS2005

Lunar and Planetary Science XXXVI, Part 16

Contents include the folowing: Experimental Study of Fe-, Co- and Ni-partitioning Between Forsterite and low-Co Fe,Ni-Alloys: Implications for Formation of Olivine Condensates in Equilibrium with Primitive Metal. Channels and Fan-like Features on Titan Surface Imaged by the Cassini RADAR. The Oxygen Isotope Similarity of the Earth and Moon: Source Region or Formation Process? The Mn-53-Cr-53 System in CAIs: An Update. Comparative Planetary Mineralogy: Valence State Partitioning of Cr, Fe, Ti, and V Among Crystallographic Sites in Olivine, Pyroxene, and Spinel from Planetary Basalts. CAI Thermal History Constraints from Spinel: Ti Zoning Profiles and Melilite Boundary Clinopyroxenes. Noble Gas Study of New Enstatite SaU 290 with High Solar Gases. A Marine Origin for the Meridiani Planum Landing Site? A Mechanism for the Formation and Evolution of Tharsis as a Consequence of Mantle Overturn: Large Scale Lateral Heterogeneity in a Stably Stratified Mantle. Endolithic Colonization of Fluid Inclusion Trails in Mineral Grains. Microbial Preservation in Sulfates in the Haughton Impact Structure Suggests Target in Search for Life on Mars. Ascraeus Mons Fan-shaped Deposit, Mars: Geological History and Volcano-Ice Interactions of a Cold-based Glacier. Weathering Pits in the Antarctic Dry Valleys: Insolation-induced Heating and Melting, and Applications to Mars. Mineralogy and Petrography of Lunar Mare Regolith Breccia Meteorite MET 01-210. Geological Mapping of Ganymede. A Quantitative Analysis of Plate Motion on Europa: Implications for the Role of Rigid vs. Nonrigid Behavior of the Lithosphere. Comparison of Terrestrial Morphology, Ejecta, and Sediment Transport of Small Craters: Volcanic and Impact Analogs to Mars. An Integrated Study of OMEGA-Identified Mineral Deposits in Eastern Hebes Chasma, Mars. Global Spectral and Compositional Diversity of Mars: A Test of CRISM Global Mapping with Mars Express OMEGA Data. On Origin of Sedna. Processing ISS Images of Titan s Surface. LA-ICP-MS Study of Trace Elements in the Chaunskij Metal.

Source record↗

NASA NTRS2006

A Quasi-Laue Neutron Crystallographic Study of D-Xylose Isomerase

Hydrogen atom location and hydrogen bonding interaction determination are often critical to explain enzymatic mechanism. Whilst it is difficult to determine the position of hydrogen atoms using X-ray crystallography even with subatomic (less than 1.0 Angstrom) resolution data available, neutron crystallography provides an experimental tool to directly localise hydrogeddeuteriwn atoms in biological macromolecules at resolution of 1.5-2.0 Angstroms. Linearisation and isomerisation of xylose at the active site of D-xylose isomerase rely upon a complex hydrogen transfer. Neutron quasi-Laue data were collected on Streptomyces rubiginosus D-xylose isomerase crystal using the LADI instrument at ILL with the objective to provide insight into the enzymatic mechanism (Myles et al. 1998). The neutron structure unambiguously reveals the protonation state of His 53 in the active site, identifying the model for the enzymatic pathway.

Meilleur, Flora↗

NASA NTRSDate not supplied

Uncertainty Quantification and Sensitivity Analysis in Process-Structure-Property Simulations for Laser Powder Bed Fusion Additive Manufacturing

Process variations and process-induced defects like porosity cause significant uncertainty in the microstructure and mechanical behavior of additively manufactured metals. Establishing process-structure-property (PSP) relationships and quantifying uncertainty using experiments alone is costly, especially for structural applications where mechanical allowables must be established for qualification and certification. This work presents a PSP simulation framework for laser powder bed fusion with a focus on uncertainty quantification through probabilistic calibration and multi-fidelity uncertainty propagation. Motivated by phenomenological input parameters related to grain nucleation and growth that are difficult to characterize, a global sensitivity analysis (GSA) is completed. Through GSA, the most important input parameters are identified based on their influence on the statistical distributions of microstructural metrics that influence mechanical behavior, including grain size, morphology, and crystallographic texture. The results provide insight on what experiments are necessary to quantify and control PSP uncertainties, particularly those associated with the more challenging input parameters.

additive manufacturing↗

NASA NTRS2009

Crystallographic Oxide Phase Identification of Char Deposits Obtained from Space Shuttle Columbia Window Debris

Analyzing the remains of Space Shuttle Columbia has proven technically beneficial years after the vehicle breakup. This investigation focused on charred deposits on fragments of Columbia overhead windowpanes. Results were unexpected relative to the engineering understanding of material performance in a reentry environment. The TEM analysis demonstrated that the oxides of aluminum and titanium mixed with silicon oxides to preserve a history of thermal conditions to which portions of the vehicle were exposed. The presence of Ti during the beginning of the deposition process, along with the thermodynamic phase precipitation upon cool down, indicate that temperatures well above the Ti melt point were experienced. The stratified observations implied that additional exothermic reaction, expectedly metal combustion of a Ti structure, had to be present for oxide formation. Results are significant for aerospace vehicles where thermal protection system (TPS) breaches cause substructures to be in direct path with the reentry plasma. 1

Olivas, J. D.↗

NASA NTRS1996

Structural relations between collagen and mineral in bone as determined by high voltage electron microscopic tomography

Aspects of the ultrastructural interaction between collagen and mineral crystals in embryonic chick bone have been examined by the novel technique of high voltage electron microscopic tomography to obtain three-dimensional information concerning extracellular calcification in this tissue. Newly mineralizing osteoid along periosteal surfaces of mid-diaphyseal regions from normal chick tibiae was embedded, cut into 0.25 microns thick sections, and documented at 1.0 MV in the Albany AEI-EM7 high voltage electron microscope. The areas of the tissue studied contained electron dense mineral crystals associated with collagen fibrils, some marked by crystals disposed along their cylindrically shaped lengths. Tomographic reconstructions of one site with two mineralizing fibrils were computed from a 5 degrees tilt series of micrographs over a +/- 60 degrees range. Reconstructions showed that the mineral crystals were platelets of irregular shape. Their sizes were variable, measured here up to 80 x 30 x 8 nm in length, width, and thickness, respectively. The longest crystal dimension, corresponding to the c-axis crystallographically, was generally parallel to the collagen fibril long axis. Individual crystals were oriented parallel to one another in each fibril examined. They were also parallel in the neighboring but apparently spatially separate fibrils. Crystals were periodically (approximately 67 nm repeat distance) arranged along the fibrils and their location appeared to correspond to collagen hole and overlap zones defined by geometrical imaging techniques. The crystals appeared to be continuously distributed along a fibril, their size and number increasing in a tapered fashion from a relatively narrow tip containing smaller and infrequent crystals to wider regions having more densely packed and larger crystals. Defined for the first time by direct visual 3D imaging, these data describe the size, shape, location, orientation, and development of early crystals in normal bone collagen. The results suggest that platelet-shaped crystals are arranged in channels or grooves which are formed by collagen hole zones in register and that crystal sizes may exceed the dimensions of hole zones. Such data agree with those from mineral-matrix interaction in normally calcifying avian tendon obtained by similar high voltage tomographic means, but in addition they indicate a possible gradual and continuous deposition of crystals in collagen of bone unlike tendon and imply that individual collagen fibrils in local regions of osteoid are organized such that they all may be aligned in a coherent manner.

NASA Discipline Number 40-40↗