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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Crystallographic structure and crystal field parameters in the [An IV (DPA) 3 ] 2- series, An = Th, U, Np, Pu

The [An IV (DPA) 3 ] 2- series with An = Th, U, Np, Pu has been synthesized and characterized using SC-XRD and vibrational spectroscopy. First principles calculations were performed, the total electron density is analyzed using the Quantum Theory of Atoms in Molecules. Crystal field parameters and strength parameters are deduced following a previous work on the Ln III analog series e.g. [J. Jung et al., Chem. – Eur. J., 2019, 25, 15112]. The trends in the parameters along the series are compared to the Ln III complexes. They evidence larger covalent interactions and larger J mixing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A computational approach for the annotation of hydrogen-bonded base interactions in crystallographic structures of the ribozymes

A fundamental understanding of the atomic level interactions in ribonucleic acid (RNA) and how they contribute towards RNA architecture is an important knowledge platform to develop through the discovery of motifs from simple arrangements base pairs, to more complex arrangements such as triples and larger patterns involving non-standard interactions. The network of hydrogen bond interactions is important in connecting bases to form potential tertiary motifs. Therefore, there is an urgent need for the development of automated methods for annotating RNA 3D structures based on hydrogen bond interactions. COnnection tables Graphs for Nucleic ACids (COGNAC) is automated annotation system using graph theoretical approaches that has been developed for the identification of RNA 3D motifs. This program searches for patterns in the unbroken networks of hydrogen bonds for RNA structures and capable of annotating base pairs and higher-order base interactions, which ranges from triples to sextuples. COGNAC was able to discover 22 out of 32 quadruples occurrences of the Haloarcula marismortui large ribosomal subunit (PDB ID: 1FFK) and two out of three occurrences of quintuple interaction reported by the non-canonical interactions in RNA (NCIR) database. These and several other interactions of interest will be discussed in this paper. These examples demonstrate that the COGNAC program can serve as an automated annotation system that can be used to annotate conserved base-base interactions and could be added as additional information to established RNA secondary structure prediction methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Improving Beamline X-ray Optics by Analyzing the Damage to Crystallographic Structure

The mission of the X-ray Characterization Laboratory in the X-ray Science Division (XSD) at the Advanced Photon Source (APS) is to support both the users and the Optics Fabrication Facility that produces high performance optics for synchrotron X-ray beamlines. The Topography Test Unit (TTU) in the X-ray Lab has been successfully used to characterize diffracting crystals and test monochromators by quantifying residual surface stresses. This topographic method has also been adapted for testing standard X-ray mirrors, characterizing concave crystal optics and in principle, can be used to visualize residual stresses on any optic made from single crystalline material. The TTU has been instrumental in quantitatively determining crystal mounting stresses which are mechanically induced by positioning, holding, and cooling fixtures. It is this quantitative aspect that makes topography so useful since the requirements and responses for crystal optics and X-ray mirrors are quite different. In the case of monochromator crystals, even small residual or induced stresses, on the order of tens of kPa, can cause detrimental distortions to the perfect crystal rocking curves. Mirrors, on the other hand, are much less sensitive to induced stresses where stresses that are an order of magnitude greater can be tolerated. This is due to the fact that the surface rather than the lattice-spacing determines a mirror’s performance. For the highly sensitive crystal optics, it is essential to measure the in-situ rocking curves using topographs as mounting fixtures are adjusted. In this way, high heat-load monochromator crystals can be successfully mounted with minimum stress. Topographical analysis has been shown to be a highly effective method to visualize and quantify the distribution of stresses, to help identify methods that mitigate stresses, and most notably to improve diffractive crystal optic rocking curves.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Vibrational modes and crystallographic structure of Cd 3 As 2 and (Cd 1-x Zn x ) 3 As 2 epilayers

Low-temperature Raman scattering is used to study the crystal structure of molecular-beam epitaxially grown layers of the Dirac semimetal Cd 3 As 2 and its related alloy (Cd 1-x Zn x ) 3 As 2 . The combination of narrow-linewidth spectra, multiple growth directions and full polarization analysis allows improved accuracy in identifying the irreducible representation of over 57 Raman-active vibrations. Several disagreements with previous identifications are found. Structurally, the results agree with the centrosymmetric I41/acd space group of bulk-grown Cd 3 As 2 and are clearly distinct from the Raman spectra of nanoscale platelets and wires. Three-fold twinning is seen in (112) Cd 3 As 2 grown on (111) zincblende substrates corresponding to the three possible tetragonal orientations. In dilute (Cd 1-x Zn x ) 3 As 2 , phonons have a frequency and scattering amplitude dependence on Zn concentration that is continuous with Cd 3 As 2 but at least one frequency is absent at the alloy endpoint, preventing a simple one-mode description of the alloy phonon.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Size Dependence of Lattice Parameter and Electronic Structure in CeO2 Nanoparticles

Intrinsic properties of a compound (e.g. electronic structure, crystallographic structure, optical and magnetic properties) define notably its chemical and physical behavior. In the case of nanomaterials, these fundamental properties depend on the occurrence of quantum mechanical size effects and on the considerable increase of the surface to bulk ratio. However, the literature on this size-dependence and on the involved mechanisms is quite elusive and scarce. Here, we explore the size-dependence of both crystal and electronic properties of CeO2 nanoparticles (NPs) with different sizes by state-of-the art spectroscopic techniques. XRD, XPS and HERFD-XANES demonstrate that the as-synthesized NPs crystallize in the fluorite structure and they are predominantly composed of CeIV ions. The strong dependence of the lattice parameter with the NPs size was attributed to the presence of adsorbed species at the NPs surface thanks to FTIR and TGA measurements. In addition, the size-dependence of the eg level in the Ce LIII XANES spectra was experimentally observed by HERFD-XANES and confirmed by theoretical calculations.

Lanthanide, CeO2, HEFRD-XANES, Electronic structur↗
DOE OSTI2013

Novel dense membrane for hydrogen separation for energy applications

The main objectives of this project are: (1) Characterization of the thermo mechanical properties of the novel dense HTM bulk sample; (2) Development of a correlation among the intrinsic factors (such as grain size and phase distribution), and the extrinsic factors (such as temperature and atmosphere) and the thermo-mechanical properties (such as strengths and stress) to predict the performance of a HTM system (HTM membrane and porous substrate) ; and (3) Evaluation of the stability of the novel HTM membrane and its property correlations after thermal cycling. Based on all results and analysis of the thermo mechanical properties for the HTM cermet bulk samples, several important conclusions were made. The mean σfs at room temperature is approximately 356 MPa for the HTM cermet. The mean σfs value decreases to 284 MPa as the temperature increases to 850?C. The Difference difference in atmosphere, such as air or N2, had an insignificant effect on the flexural strength values at 850?C for the HTM cermet. The HTM cermet samples at room temperature and at 500?C fractured without any significant plastic deformation. Whereas, at 850?C, the HTM cermet samples fractured, preceded by an extensive plastic deformation. It seems that the HTM cermet behaves more like an elastic material such as a nonmetal ceramic at the room temperature, and more like a ductile material at increased temperature (850?C). The exothermic peak during the TG/DTA tests centered at 600?C is most likely associated with both the enthalpy change of transformation from the amorphous phase into crystalline zirconia and the oxidation of Pd phase in HTM cermet in air. The endothermic peak centered at 800?C is associated with the dissociation of PdO to Pd for the HTM cermet sample in both inert N2 environment and air. There is a corresponding weight gain as oxidation occurs for palladium (Pd) phase to form palladium oxide (PdO) and there is a weight loss as the unstable PdO is dissociated back to Pd and oxygen. The normal stress and shear stresses from the Mohr?s circle indicate that the residual stress in the HTM cermet sample is mainly as compressive residual stress in the magnitude of -135 to -155 MP, and with very little shear stress (in the magnitude of 10 MPa). The magnitude of change in the normal stress and the shear stress is insignificant in the HTM after 120 thermal cycles. However, the principle normal stress changes from compressive to tensile residual stress and there is a significant increase in the shear stress after 500 thermal cycles. The calculated value based on the equation and the Mohr?s circle is found to be consistent with the experimental value for the as-received HTM cermet samples. At some rotation (φ) angle, the residual stress was found to be as tensile stress. Most ceramic material is weak in tension, and develops microscopic cracks. With treatment of 120 thermal cycles between 50?850?C, the HTM- sample exhibited thermally-induced cracks on the surface. Visually observable cracks appeared on the surface of HTM cermet with continuous thermal cycling, after 500 thermal cycles. The XRD powder diffraction analysis indicated an increased amount of crystalline PdO crystalline in HTM cermet after 120 and 500 thermal cycles as compare to the as-received samples. The Pd crystalline peaks were found to significantly decrease in peak intensity with thermal cycling. Higher peak intensity for PdO phase was observed with increased number of thermal cycles. A Monoclinic monoclinic zirconia phase was first identified in the as-received HTM as-received sample. However, with thermal cycling treatment of both 120 and 500 thermal cycles, the M-ZrO2 phase is transformed to the tetragonal YSZ, which is consistent with the thermal analysis results by TG/DTA. Correlations of the microstructural and thermo-mechanical properties of both selected reference material and ANL-3e HTM cermet bulk sample are affected mainly by porosity and microstructural features, such as grain size and pore size/distribution. The Young?s Modulus (E-value), especially, is positively proportional to the flexural strength for materials with similar crystallographic structure. For different crystallographic materials, physical properties such as E and density are independent of mechanical properties, such as flexural strength.. Microstructural properties, particularly, grain size and crystallographic structure, and thermodynamic properties are the main factors affecting the mechanical properties at both room and high temperatures. The oxidation and the plasticity of Pd phase mainly affect the mechanical properties of HTM cermet at high temperature or with thermal cycling treatment. Changes in the residual stress and microstructure affect the mechanical properties of HTM when subjected to high temperature or thermal cycling treatment.

08 HYDROGEN↗
DOE OSTI2018

Structure-based analysis of CysZ-mediated cellular uptake of sulfate

Sulfur, most abundantly found in the environment as sulfate (SO 4 2- ), is an essential element in metabolites required by all living cells, including amino acids, co-factors and vitamins. However, current understanding of the cellular delivery of SO 4 2- at the molecular level is limited. CysZ has been described as a SO 4 2- permease, but its sequence family is without known structural precedent. Based on crystallographic structure information, SO 4 2- binding and flux experiments, we provide insight into the molecular mechanism of CysZ-mediated translocation of SO 4 2- across membranes. CysZ structures from three different bacterial species display a hitherto unknown fold and have subunits organized with inverted transmembrane topology. CysZ from Pseudomonas denitrificans assembles as a trimer of antiparallel dimers and the CysZ structures from two other species recapitulate dimers from this assembly. In conclusion, mutational studies highlight the functional relevance of conserved CysZ residues.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Mechanical properties of niobium radio-frequency cavities

Radio-frequency cavities made of bulk niobium are one of the components used in modern particle accelerators. The mechanical stability is an important aspect of cavity design, which typically relies on finite-element analysis simulations using material properties from tensile tests on sample. This contribution presents the results of strain and resonant frequency measurements as a function of a uniform pressure up to 722 kPa, applied to single-cell niobium cavities with different crystallographic structure, purity and treatments. In addition, burst tests of high-purity multi-cell cavities with different crystallographic structure have been conducted up to the tensile strength of the material. Finite-element analysis of the single-cell cavity geometry is in good agreement with the observed behavior in the elastic regime assuming a Young's modulus value of 88.5 GPa and a Poisson's ratio of 0.4, regardless of crystallographic structure, purity or treatment. However, the measured yield strength and tensile strength depend on crystallographic structure, material purity and treatment. In particular, the results from this study show that the mechanical properties of niobium cavities with large crystals are comparable to those of cavities made of fine-grain niobium.

36 MATERIALS SCIENCE↗