SEARCH · Engineering Papers
Results for “structures”
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Quantifying stoichiometry-induced variations in structure and energy of a SrTiO 3 symmetric Σ13 {510}/<100> grain boundary
Grain boundaries (GBs) in complex oxides such as perovskites have been shown to readily accommodate nonstoichiometry changing the electrostatic potential at the boundary plane and effectively controlling material properties such as capacitance, magnetoresistance and superconductivity. Understanding and quantifying exactly how variations in atomic scale nonstoichiometry at the boundary plane extend to the practical mesoscale operating length of the system is therefore critical for improving the overall properties. Bicrystals of SrTiO 3 were fabricated to provide the model GB model structures that are analysed in this paper. We show that statistical analysis of aberration-corrected scanning transmission electron microscope images acquired from a large area of GB is an effective routine to understanding the variation in boundary structure that occurs to accommodate nonstoichiometry. In the case of the SrTiO 3 22.6° Σ13 (510)/[100] GB analysed here, the symmetric atomic structures observed from a micron-long GB can be categorized as two different competing structural arrangements, with and without a rigid-body translation along the boundary plane. How this quantified experimental approach can provide direct insights into the GB energetics is further confirmed from the first principles density functional theory, and the effect of nonstoichiometry in determining the GB energies is quantified.
Enabling liquid solvent structure analysis using hard x-ray absorption spectroscopy with a transferrable microfluidic reactor
In this study, a vacuum compatible microfluidic device, system for analysis at the liquid vacuum interface, is integrated to hard x-ray absorption spectroscopy to obtain the local structure of K 3 [Fe(CN) 6 ] in aqueous solutions with three concentrations of 0.5 M, 0.05 M, and 0.005 M. The solutions were sealed in a microchannel 500 µm wide and 300 µm deep in a portable microfluidic device. The Fe K-edge x-ray absorption spectra indicate a presence of Fe(III) in the complex in water, with an octahedral geometry coordinated with 6 C atoms in the first shell with a distance of ~1.92 Å and 6 N atoms in the second shell with a distance of ~3.10 Å. Varying the concentration has no observable influence on the structure of K 3 [Fe(CN) 6 ]. Our results demonstrate the feasibility of using microfluidic based liquid cells in large synchrotron facilities. Using portable microfludic reactors provides a viable approach to enable multifaceted measurements of liquids in the future.
Electronic Structure and Optical Properties of Cu 2 ZnGeSe 4 . First-Principles Calculations and Vacuum-Ultraviolet Spectroscopic Ellipsometric Studies
Cu 2 ZnGeSe 4 is of interest for the development of next-generation thin-film photovoltaic technologies. To understand its electronic structure and related fundamental optical properties, we perform first-principles calculations for three structural variations: kesterite, stannite, and primitive-mixed CuAu phases. The calculated data are compared with the room-temperature dielectric functionϵ=ϵ1+iϵ2 spectrum of polycrystalline Cu 2 ZnGeSe 4 determined by vacuum-ultraviolet spectroscopic ellipsometry in the photon-energy range of 0.7 to 9.0 eV. Ellipsometric data are modeled with the sum of eight Tauc-Lorentz oscillators, and the best-fit model yields the band-gap and Tauc-gap energies of 1.25 and 1.19 eV, respectively. A comparison of overall peak shapes and relative intensities between experimental spectra and the calculated ϵ data for three structural variations suggests that the sample may not have a pure (ordered) kesterite phase. We found that the complex refractive index N=n+ik, normal-incidence reflectivity R, and absorption coefficients α are calculated from the modeled ϵ spectrum, which are also compared with those of Cu 2 ZnSnSe 4 . The spectral features for Cu 2 ZnGeSe 4 appear to be weaker and broader than those for Cu 2 ZnSnSe 4 , which is possibly due to more structural imperfections presented in Cu 2 ZnGeSe 4 than Cu 2 ZnSnSe 4 .
Nonlinear Excitations of Zonal Structures by Toroidal Alfvén Eigenmodes
Zonal flows and, more generally, zonal structures are known to play important self-regulatory roles in the dynamics of microscopic drift-wave-type turbulences. Since toroidal Alfvén eigenmode (TAE) plays crucial roles in the Alfvén wave instabilities in burning fusion plasmas, it is, thus, important to understand and assess the possible roles of zonal flow and structures on the nonlinear dynamics of TAE. It is shown that zonal flow or structure spontaneous excitation is more easily induced by finite amplitude TAEs including the proper trapped-ion responses, causing the zonal structure to be dominated by the zonal current instead of the usual zonal flow. This work shows that proper accounting for plasma equilibrium geometry as well as including kinetic thermal ion treatment in the nonlinear simulations of Alfvénic modes are important ingredients for realistic comparisons with experimental measurements, where the existence of zonal fields has been clearly observed.
What Determines the fcc-bcc Structural Transformation in Shock Compressed Noble Metals?
Abstract not provided
Structural characterization of V57D and V57P mutants of human cystatin C, an amyloidogenic protein
Abstract not provided
Structural Consequences of Cutting a Binding Loop: Two Circularly Permuted Variants of Streptavidin
Abstract Not Provided
Automated identification of elemental ions in macromolecular crystal structures
The solvent-picking procedure in phenix.refine has been extended and combined with Phaser anomalous substructure completion and analysis of coordination geometry to identify and place elemental ions. Many macromolecular model-building and refinement programs can automatically place solvent atoms in electron density at moderate-to-high resolution. This process frequently builds water molecules in place of elemental ions, the identification of which must be performed manually. The solvent-picking algorithms in phenix.refine have been extended to build common ions based on an analysis of the chemical environment as well as physical properties such as occupancy, B factor and anomalous scattering. The method is most effective for heavier elements such as calcium and zinc, for which a majority of sites can be placed with few false positives in a diverse test set of structures. At atomic resolution, it is observed that it can also be possible to identify tightly bound sodium and magnesium ions. A number of challenges that contribute to the difficulty of completely automating the process of structure completion are discussed.
Solution NMR Structures of Oxidized and Reduced Ehrlichia chaffeensis thioredoxin: NMR-Invisible Structure Owing to Backbone Dynamics
Thioredoxins (Trxs) are small ubiquitous proteins that participate in a diverse variety of redox reactions via the reversible oxidation of two cysteine thiol groups in a structurally conserved active site, CGPC. Here, we describe the NMR solution structures of a Trx from Ehrlichia chaffeensis (Ec-Trx, ECH_0218), the etiological agent responsible for human monocytic ehrlichiosis, in both the oxidized and reduced states. The overall topology of the calculated structures is similar in both redox states and similar to other Trx structures, a five-strand, mixed -sheet (1:3:2:4:5) surrounded by four -helices. Unlike other Trxs studied by NMR in both redox states, the 1H-15N HSQC spectra of reduced Ec-Trx was missing eight amide cross peaks relative to the spectra of oxidized Ec-Trx. These missing amides correspond to residues C32-E39 in the active site containing helix (2) and S72-I75 in a loop near the active site and suggest a substantial change in the backbone dynamics associated with the formation of an intramolecular C32-C35 disulfide bond.
Small-angle X-Ray analysis of macromolecular structure: the structure of protein NS2 (NEP) in solution
A complex structural analysis of nuclear export protein NS2 (NEP) of influenza virus A has been performed using bioinformatics predictive methods and small-angle X-ray scattering data. The behavior of NEP molecules in a solution (their aggregation, oligomerization, and dissociation, depending on the buffer composition) has been investigated. It was shown that stable associates are formed even in a conventional aqueous salt solution at physiological рН value. For the first time we have managed to get NEP dimers in solution, to analyze their structure, and to compare the models obtained using the method of the molecular tectonics with the spatial protein structure predicted by us using the bioinformatics methods. The results of the study provide a new insight into the structural features of nuclear export protein NS2 (NEP) of the influenza virus A, which is very important for viral infection development.
Structural defect generation and band-structure features in the HfNi{sub 1−x}Co{sub x}Sn semiconductor
The crystal and electronic structure and magnetic, energy, and kinetic properties of the n-HfNiSn semiconductor heavily doped with the Co acceptor impurity (HfNi{sub 1−x}Co{sub x}Sn) are investigated in the temperature and Co concentration ranges T = 80–400 K and N{sub A}{sup Co} ≈ 9.5 × 10{sup 19}-5.7 × 10{sup 21} cm{sup −3} (x = 0.005–0.30), respectively, and under magnetic field H ≤ 10 kOe. It is established that the degree of compensation of the semiconductor changes due to transformation of the crystal structure upon doping, which leads to the generation of acceptor and donor structural defects. The calculated electronic structure is consistent with the experiment; the HfNi{sub 1−x}Co{sub x}Sn semiconductor is shown to be a promising thermoelectric material. The results obtained are discussed within the Shklovsky-Efros model for a heavily doped and compensated semiconductor.
Aluminum plasmonic metamaterials for structural color printing
We report a structural color printing platform based on aluminum plasmonic metamaterials supporting near perfect light absorption and narrow-band spectral response tunable across the visible spectrum to realize high-resolution, angle-insensitive color printing with high color purity and saturation. Additionally, the fabricated metamaterials can be protected by a transparent polymer thin layer for ambient use with further improved color performance. The demonstrated structural color printing with aluminum plasmonic metamaterials offers great potential for relevant applications such as security marking and information storage.
Structural Inventory of Great Basin Geothermal Systems and Definition of Favorable Structural Settings
Structural controls of 426 geothermal systems in the Great Basin region including western Nevada, central Nevada, northwestern Nevada, northeastern Nevada, east-central Nevada, eastern California, southern Oregon, and western Utah were analyzed with literature research, air photos, Google Earth imagery, and/or field reviews. Of the systems analyzed, we were able to determine the structural settings of more than 240 sites. The structural catalogue is stored in a master spreadsheet included in this submission. Data components include structural setting, primary fault orientation, presence or absence of Quaternary faulting, reservoir lithology, geothermometry, presence or absence of recent magmatism, and distinguishing blind systems from those that have surface expressions. Systems were cataloged into the following eight major groups, based on the dominant pattern of faulting: - Major normal fault segments (i.e., near displacement maxima). - Fault bends. - Fault terminations or tips. - Step-overs or relay ramps in normal faults. - Fault intersections. - Accommodation zones (i.e., belts of intermeshing oppositely dipping normal faults), - Displacement transfer zones whereby strike-slip faults terminate in arrays of normal faults. - Transtensional pull-aparts. These settings form a hierarchal pattern with respect to fault complexity. - Major normal faults and fault bends are the simplest. - Fault terminations are typically more complex than mid-segments, as faults commonly break up into multiple strands or horsetail near their ends. - A fault intersection is generally more complex, as it generally contains both multiple fault strands and can include discrete dilational quadrants. - A step-over consists of two overlapping fault terminations and thus involves additional complexity, especially where the relay ramp is breached by multiple fault splays between the main overlapping faults and thus contains multiple fault intersections. - Accommodation zones involve further complexity, as they contain multiple fault terminations and fault intersections.