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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 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Electronic structure and morphology of epitaxial Bi{sub 2}Te{sub 2}Se topological insulator films

Epitaxial films of the ternary topological insulator Bi{sub 2}Te{sub 2}Se were grown on Si(111) substrates and investigated for their surface electronic properties and morphology. We employ a Se-capping procedure allowing for the preparation of clean films in the surface-analysis experimental setups. Using angle-resolved photoelectron spectroscopy, we determine the dispersion of the topological surface state. With time after surface preparation, the spectroscopic features in the surface electronic structure exhibit significant temperature-dependent shifts to higher binding energies. Scanning tunneling microscopy images show terraces with typical step edge separations of 50 nm–150 nm. X-ray photoelectron spectroscopy indicates an increased Se concentration at the surface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Structure analysis of supported disordered molybdenum oxides using pair distribution function analysis and automated cluster modelling

Molybdenum oxides and sulfides on various low-cost high-surface-area supports are excellent catalysts for several industrially relevant reactions. The surface layer structure of these materials is, however, difficult to characterize due to small and disordered MoO x domains. Here, it is shown how X-ray total scattering can be applied to gain insights into the structure through differential pair distribution function (d-PDF) analysis, where the scattering signal from the support material is subtracted to obtain structural information on the supported structure. MoO x catalysts supported on alumina nanoparticles and on zeolites are investigated, and it is shown that the structure of the hydrated molybdenum oxide layer is closely related to that of disordered and polydisperse polyoxometalates. By analysing the PDFs with a large number of automatically generated cluster structures, which are constructed in an iterative manner from known polyoxometalate clusters, information is derived on the structural motifs in supported MoO x .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Multi-directional plasmonic surface-wave splitters with full bandwidth isolation

We present a multidirectional plasmonic surface-wave splitter with full bandwidth isolation experimentally based on coupled defect surface modes in a surface-wave photonic crystal. In contrast to conventional plasmonic surface-wave frequency splitters with polaritonic dispersion relations that overlap at low frequencies, this multidirectional plasmonic surface-wave splitter based on coupled defect surface modes can split different frequency bands into different waveguide branches without bandwidth overlap. Transmission spectra and near-field imaging measurements have been implemented in the microwave frequencies to verify the performance of the multidirectional plasmonic surface-wave splitter. This surface wave structure can be used as a plasmonic wavelength-division multiplexer that may find potential applications in the surface-wave integrated circuits from microwave to terahertz frequencies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Crystal structure of the WD40 domain dimer of LRRK2

Leucine-rich repeat kinase 2 (LRRK2) is a large multidomain protein with both a Ras of complex (ROC) domain and a kinase domain (KD) and, therefore, exhibits both GTPase and kinase activities. Human genetics studies have linked LRRK2 as a major genetic contributor to familial and sporadic Parkinson’s disease (PD), a neurodegenerative movement disorder that inflicts millions worldwide. The C-terminal region of LRRK2 is a Trp-Asp-40 (WD40) domain with poorly defined biological functions but has been implicated in microtubule interaction. Here, we present the crystal structure of the WD40 domain of human LRRK2 at 2.6-Å resolution, which reveals a seven-bladed WD40 fold. The structure displays a dimeric assembly in the crystal, which we further confirm by measurements in solution. We find that structure-based and PD-associated disease mutations in the WD40 domain including the common G2385R polymorphism mainly compromise dimer formation. Assessment of full-length LRRK2 kinase activity by measuring phosphorylation of Rab10, a member of the family of Rab GTPases known to be important kinase substrates of LRRK2, shows enhancement of kinase activity by several dimerization-defective mutants including G2385R, although dimerization impairment does not always result in kinase activation. Furthermore, mapping of phylogenetically conserved residues onto the WD40 domain structure reveals surface patches that may be important for additional functions of LRRK2. Collectively, our analyses provide insights for understanding the structures and functions of LRRK2 and suggest the potential utility of LRRK2 kinase inhibitors in treating PD patients with WD40 domain mutations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Proof of Equivalent Catalytic Functionality upon Photon-Induced and Thermal Activation of Supported Isolated Vanadia Species in Methanol Oxidation

Here, evidence is provided that isolated surface vanadia (VO4) species on SiO 2 can similarly act as a thermal heterogeneous catalyst and as a heterogeneous photocatalyst. Structurally identical surface VO 4 species catalyze the selective oxidation of methanol both by thermal activation and by UV-light induction. Selectivity to formaldehyde appears to be unity. For the photocatalytic reaction at room temperature, formaldehyde desorption is rate limiting. With larger agglomerates or V 2 O 5 nanoparticles, on the contrary, only the thermal reaction is feasible. This is tentatively attributed to the different positions of electronic states (HOMO/LUMO, valence/conduction band) on the electrochemical energy scale owing to the quantum size effect. Besides offering new fundamental insight into the mode of action of nanosized photocatalysts, our results demonstrate that tuning the photocatalytic reactivity of supported transition-metal oxides by adjusting the degree of agglomeration is feasible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Application of the macrohomogeneous line model for the characterization of carbon aerogel electrodes in capacitive deionization

Capacitive deionization (CDI) is a conceivable alternative desalination technology. Among the carbon materials studied as the deionizing electrode, carbon aerogels are a promising material due to their high surface area, structural designability and low resistivity. When evaluating carbons for CDI, their electrochemical properties are a crucial variable making the characterization of such properties vital. We apply a macrohomogenous model to evaluate carbon aerogels activated with CO 2 for various periods and varying Resorcinol/Catalyst, R/C, ratios during synthesis for estimation of their effective surface areas and pore sizes from an electrochemical standpoint. The porosities and structural properties of carbon aerogels were evaluated by nitrogen porosimetry, STEM, SEM and Electrochemical Impedance Spectroscopy (EIS). Results showed that the effective electrochemical surface areas calculated from the EIS were a small fraction of the areas estimated by nitrogen porosimetry, indicating that primarily the mesoporosity was utilized for deionization. Characteristic pore sizes calculated by the model were also close to the mesopore sizes estimated by the nitrogen adsorption isotherms, STEM and SEM measurements. Such results demonstrate the validity and value of the macrohomogenous model for evaluating effective electrochemical properties important for CDI applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Powerful surface-wave oscillators with two-dimensional periodic structures

We propose planar relativistic surface-wave oscillators with two-dimensional periodic gratings. Additional transverse propagating waves emerging on these gratings synchronize the emission from the wide sheet rectilinear electron beam which allows realizing a Cherenkov millimeter wave oscillator with gigawatt output power.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

The effect of stretching on polyamide – 6: assessment of crystallinity, mechanical properties, and surface roughness

Polyamide-6 (PA6), or nylon-6, is a widely used low-cost polymer material for various applications. Manufacturing PA6 into fibers involves a spinning process such as melt extrusion, which orients the polymer chains into a semicrystalline structure. When stretching the produced fibers to high strains, the PA6 fibers transition the metastable gamma phase back into the stable gamma phase. The effects of these large stretches on mechanical properties have not been explored after the stretch has been released. In this study, the effects on mechanical properties were studied by stretching the PA6 fibers from 10% to 50% tensile strain and subsequently releasing the fibers. The stretched fibers were characterized by X-ray diffraction and atomic force microscopy to determine the changes to the crystal structure and surface roughness. The stretched fibers were then tensile tested to failure and the tensile properties were examined. The stress-strain curves on the post-stretched PA6 fibers showed clear softening in the fibers with lower initial moduli after 30% stretching. Furthermore, these results may hold a clue to softening of fibers in applications with repeated loading and have implications for mechanical stability and fatigue of this polymeric material.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The appearance of plasticity on the blocks surfaces in geological media

In present the elasticity and plasticity are absolutely different models of solids, which are not relate to each other. The experimental observations show, that the plasticity arrives and localizes on the surfaces of structures, which contain solid samples. The transition in special state, where a small part of solid volume is in plastic state, while the main part of volume is in elastic state not be describe by classical continuum Cauchy and Poisson model. This classical model requires two alternative states. Either is elastic state in the all volume or plastic one for all elementary volume too. However, the structured model of space gives us a possibility to describe this complicate state. In this paper shown that the sliding surfaces divided to each other by distances equal to the average sizes of microstructures, in the contrary of classical plasticity, where they have not characteristic distance. The energy of plastic transition is very small, because the main part of volume is elastic body. This description means the smooth transition from elasticity to plasticity in vicinity of sliding surfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

High-pressure studies with x-rays using diamond anvil cells

Pressure profoundly alters all states of matter. The symbiotic development of ultrahigh-pressure diamond anvil cells, to compress samples to sustainable multi-megabar pressures; and synchrotron x-ray techniques, to probe materials' properties in situ, has enabled the exploration of rich high-pressure (HP) science. In this article, we first introduce the essential concept of diamond anvil cell technology, together with recent developments and its integration with other extreme environments. We then provide an overview of the latest developments in HP synchrotron techniques, their applications, and current problems, followed by a discussion of HP scientific studies using x-rays in the key multidisciplinary fields. These HP studies include: HP x-ray emission spectroscopy, which provides information on the filled electronic states of HP samples; HP x-ray Raman spectroscopy, which probes the HP chemical bonding changes of light elements; HP electronic inelastic x-ray scattering spectroscopy, which accesses high energy electronic phenomena, including electronic band structure, Fermi surface, excitons, plasmons, and their dispersions; HP resonant inelastic x-ray scattering spectroscopy, which probes shallow core excitations, multiplet structures, and spin-resolved electronic structure; HP nuclear resonant x-ray spectroscopy, which provides phonon densities of state and time-resolved Mössbauer information; HP x-ray imaging, which provides information on hierarchical structures, dynamic processes, and internal strains; HP x-ray diffraction, which determines the fundamental structures and densities of single-crystal, polycrystalline, nanocrystalline, and non-crystalline materials; and HP radial x-ray diffraction, which yields deviatoric, elastic and rheological information. Integrating these tools with hydrostatic or uniaxial pressure media, laser and resistive heating, and cryogenic cooling, has enabled investigations of the structural, vibrational, electronic, and magnetic properties of materials over a wide range of pressure-temperature conditions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Finite-Difference Simulation for Infrasound Generated by Finite-Extent Ground Motions

Underground explosions can produce infrasound in the atmosphere, and the wavefield characteristics are often governed by the ground surface motions. Finite-difference methods are popular for infrasound simulation as their generality and robustness allow for complex atmospheric structures and surface topography. A simple point-source approximation is often used because infrasound wavelengths tend to be large relative to the source dimensions. However, this assumption may not be able to capture the complexity of explosion-induced ground motions if the surface area is not compact, and appropriate source models must be incorporated into the finite-difference simulations for accurate infrasound prediction. In this study, we develop a point source representation of the complex ground motions for infrasound sources. Instead of a single point source, we use a series of point sources distributed over the source area. These distributed point sources can be equivalent to air volume changes produced by the ground motions in the atmosphere. Further, we apply the distributed point-source method to a series of buried chemical explosions conducted during the Source Physics Experiment Phase I. Epicentral ground-motion measurements during the experiments provide a way to calculate accurate distributed point sources. We validate and evaluate the accuracy of distributed point source approach for infrasound simulations by direct comparison with acoustic observations in the field experiment.

58 GEOSCIENCES↗
DOE OSTI2015

Femtosecond laser structuring of silver-containing glass: Silver redistribution, selective etching, and surface topology engineering

Femtosecond direct laser writing in silver-containing phosphate glasses allows for the three-dimensional (3D) implementation of complex photonic structures. Sample translation along or perpendicular to the direction of the beam propagation has been performed, which led to the permanent formation of fluorescent structures, either corresponding to a tubular shape or to two parallel planes at the vicinity of the interaction voxel, respectively. These optical features are related to significant modifications of the local material chemistry. Indeed, silver depletion areas with a diameter below 200 nm were evidenced at the center of the photo-produced structures while photo-produced luminescence properties are attributed to the formation of silver clusters around the multiphoton interaction voxel. The laser-triggered oxidation-reduction processes and the associated photo-induced silver redistribution are proposed to be at the origin of the observed original 3D luminescent structures. Thanks to such material structuring, surface engineering has been also demonstrated. Selective surface chemical etching of the glass has been obtained subsequently to laser writing at the location of the photo-produced structures, revealing features with nanometric depth profiles and radial dimensions strongly related to the spatial distributions of the silver clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Modified silica-based heterogeneous catalysts for etherification of glycerol

The advent of mesoporous silicas such as MCM-41 has provided new opportunities for research into supported metal catalysis. The loading of metals into framework structures and particularly into the pores of porous molecular sieves, has long been of interest because of their potential catalytic activity. Stable heterogeneous mesoporous basic catalysts were synthesized by wet impregnation of MCM-41 with calcium nitrate and lanthanum nitrate. The surface and structural properties of the prepared catalysts were characterized using BET surface analysis, SEM and TEM. MCM-41 and modified MCM-41 were used in the solventless etherification of glycerol to produce diglycerol as the desired product. The reaction was performed at 250 °C for 8 h, and catalyst activity was evaluated. Catalytic etherification over the 20%Ca{sub 1.6}La{sub 0.6}/MCM-41 catalyst resulted in the highest glycerol conversion of 91% and diglycerol yield of 43%.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Hydrothermal synthesis of a novel non-stoichiometric cubic bismuth phosphate (Bi{sub 12}(Bi{sub 4/5–5x}P{sub 5x})O{sub 19.2+5x}) crystal and the coexistence of multilevel Kink-Terrace-Step structures on Kossel (1 0 0) surface

- Highlights: • Pure cubic phase could be synthesized at high alkalinity. • The height of the lowest kinked [0 1 0] steps was about half of the unit cell. • Multilevel Kink-Terrace-Step structures coexisted on Kossel (1 0 0) surface. • Multilevel growth units are PO{sub 4}{sup −} incorporating into the channels of Bi–O frameworks. - Abstract: Nonstoichiometric cubic bismuth phosphate crystals were synthesized and grown by hydrothermal method. Under high alkalinity condition, three dimensional nuclei were generated and combined into cubic plates. The cubic bismuth phosphate crystals were combined by the corresponding cubic plates with various defects and rough surfaces. The cubic plates made (1 0 0) surface of the crystal cleavage face. Additionally, multilevel Kink-Terrace-Step structures on Kossel (1 0 0) surface were characterized through scanning electron microscopy and atomic force microscope techniques, respectively. It revealed that the lowest level Kink-Terrace-Step structure was in nano-scale, and the height of the elemental kinked [0 1 0] steps was about half of the unit cell. The elemental kinked [0 1 0] steps could bunch together and consequently constructed a higher level of Kink-Terrace-Step structures. As a result, multilevel Kink-Terrace-Step structures coexisted on the Kossel (1 0 0) surface of bismuth phosphate crystal, which were owing to the coexistence of multilevel growth units in crystal growth system.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effect of solvent ratio on the optoelectronic properties of fluorine doped tin oxide thin films

Fluorine doped tin oxide (FTO) thin films were deposited on to the well cleaned microscopic glass substrates using nebulized-spray pyrolysis (n-SP) technique by varying the water to ethanol solvent proportion. The deposited thin films were characterized by X-ray diffraction (XRD), UV-Vis-NIR spectroscopy, field emission scanning electron microscopy and Hall measurements to study the structural, optical, surface morphological and electrical properties of the films, respectively. Results of the analyzes show that the films are polycrystalline, having tetragonal structure with the preferred orientation along (110) plane. The grain size varies between 7 to 20 nm. The optimized films exhibit the optical transparency of 85 % at the wavelength of 580 nm. The optical bandgap lies in the range of 3.94 to 4 eV. The optimized films, deposited with 40 % of ethanol proportion are having the mean resistivity 4.72×10{sup −3} Ω-cm, carrier concentration 1.79×10{sup 20} cm{sup 3} and the mobility 7 cm{sup 2}/Vs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Impact ionization of excitons in Ge/Si structures with Ge quantum dots grown on the oxidized Si(100) surfaces

Photoconductivity (PC) of Si/Ge structures with Ge quantum dots (QDs) grown on the Si(100) surfaces covered with the ultrathin, about 0.3–0.5 nm thick, SiO{sub 2} films is studied as a function of the interband light intensity under various lateral voltages. The structures exhibit PC with steps and a step with a peak at the step edge for low- and high-temperature grown structures, respectively. These PC features are associated with the impact ionization of QD-related excitons. The PC at step edges increases by several orders of magnitude for a certain value which is governed by the balance between rates of photo-generation, recombination, and impact ionization of excitons. The electron localization deeper in Si from the Ge QD layer in conjunction with a narrow binding-energy distribution of excitons is suggested to be the main reason that provides the sharpness of PC steps. The PC appears to be very sensitive to the impact ionization and QD preparation conditions. This allows revealing the specific characteristics of QD structures, related to their electronic and structural properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Off-Stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane

Boron-containing materials, such as hexagonal boron nitride (h-BN), recently shown to be active and selective catalysts for the oxidative dehydrogenation of propane (ODHP), have been shown to undergo significant surface oxyfunctionalization and restructuring. Although experimental ex situ studies have probed the change in chemical environment on the surface, the structural evolution of it under varying reaction conditions has not been established. Herein, we perform global optimization structure search with a grand canonical genetic algorithm to explore the chemical space of off-stoichiometric restructuring of the h-BN surface under ambient as well as ODHP-relevant conditions. A grand canonical ensemble representation of the surface is established, and the predicted 11B solid-state NMR spectra are consistent with previous experimental reports. In addition, we investigated the relative sliding of h-BN sheets and how it influences the surface chemistry with ab initio molecular dynamics simulations. Furthermore, the B–O linkages on the edges are found to be significantly strained during the sliding, causing the metastable sliding configurations to have higher reactivity toward the activation of propane and water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗