Engineering Papers⌕ Search

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.

At least 649 records · Page 36

Atomic Structure of Au 329 (SR) 84 Faradaurate Plasmonic Nanomolecules

To design novel nanomaterials, it is important to precisely control the composition, determine the atomic structure, and manipulate the structure to tune the materials property. Here we present a comprehensive characterization of the material whose composition is Au329(SR)84 precisely, therefore referred to as a nanomolecule. The size homogeneity was shown by electron microscopy, solution X-ray scattering, and mass spectrometry. We proposed its atomic structure to contain the Au260 core using experiments and modeling of a total-scattering-based atomic-pair distribution functional analysis. HAADF- STEM images shows fcc-like 2.0 ± 0.1 nm diameter nanomolecules.

Kumara, Chanaka↗

Structural basis of neurosteroid anesthetic action on GABAA receptors

Type A γ-aminobutyric acid receptors (GABA A Rs) are inhibitory pentameric ligand-gated ion channels in the brain. Many anesthetics and neurosteroids act through binding to the GABA A R transmembrane domain (TMD), but the structural basis of their actions is not well understood and no resting-state GABA A R structure has been determined. Here, we report crystal structures of apo and the neurosteroid anesthetic alphaxalone-bound desensitized chimeric α1GABA A R (ELIC-α1GABA A R). The chimera retains the functional and pharmacological properties of GABA A Rs, including potentiation, activation and desensitization by alphaxalone. The apo-state structure reveals an unconventional activation gate at the intracellular end of the pore. The desensitized structure illustrates molecular determinants for alphaxalone binding to an inter-subunit TMD site. These structures suggest a plausible signaling pathway from alphaxalone binding at the bottom of the TMD to the channel gate in the pore-lining TM2 through the TM1–TM2 linker. The study provides a framework to discover new GABA A R modulators with therapeutic potential.

59 BASIC BIOLOGICAL SCIENCES↗

Quaternary structure independent folding of voltage-gated ion channel pore domain subunits

Every voltage-gated ion channel (VGIC) has a pore domain (PD) made from four subunits, each comprising an antiparallel transmembrane helix pair bridged by a loop. The extent to which PD subunit structure requires quaternary interactions is unclear. In this report we present crystal structures of a set of bacterial voltage-gated sodium channel (BacNa V ) 'pore only' proteins that reveal a surprising collection of non-canonical quaternary arrangements in which the PD tertiary structure is maintained. This context-independent structural robustness, supported by molecular dynamics simulations, indicates that VGIC-PD tertiary structure is independent of quaternary interactions. This fold occurs throughout the VGIC superfamily and in diverse transmembrane and soluble proteins. Strikingly, characterization of PD subunit-binding Fabs indicates that non-canonical quaternary PD conformations can occur in full-length VGICs. Together, our data demonstrate that the VGIC-PD is an autonomously folded unit. This property has implications for VGIC biogenesis, understanding functional states, de novo channel design, and VGIC structural origins.

59 BASIC BIOLOGICAL SCIENCES↗

Molecular structural dataset of lignin macromolecule elucidating experimental structural compositions

Abstract Lignin is one of the most abundant biopolymers in nature and has great potential to be transformed into high-value chemicals. However, the limited availability of molecular structure data hinders its potential industrial applications. Herein, we present the Lignin Structural (LGS) Dataset that includes the molecular structure of milled wood lignin focusing on two major monomeric units (coniferyl and syringyl), and the six most common interunit linkages (phenylpropane β-aryl ether, resinol, phenylcoumaran, biphenyl, dibenzodioxocin, and diaryl ether). The dataset constitutes a unique resource that covers a part of lignin’s chemical space characterized by polymer chains with lengths in the range of 3 to 25 monomer units. Structural data were generated using a sequence-controlled polymer generation approach that was calibrated to match experimental lignin properties. The LGS dataset includes 60 K newly generated lignin structures that match with high accuracy (~90%) the experimentally determined structural compositions available in the literature. The LGS dataset is a valuable resource to advance lignin chemistry research, including computational simulation approaches and predictive modelling.

Scientific data↗

Local structure elucidation of tungsten-substituted vanadium dioxide (V$$_{1-x}$$W$$_x$$O$$_2$$)

Abstract Initially, vanadium dioxide seems to be an ideal first-order phase transition case study due to its deceptively simple structure and composition, but upon closer inspection there are nuances to the driving mechanism of the metal-insulator transition (MIT) that are still unexplained. In this study, a local structure analysis across a bulk powder tungsten-substitution series is utilized to tease out the nuances of this first-order phase transition. A comparison of the average structure to the local structure using synchrotron x-ray diffraction and total scattering pair-distribution function methods, respectively, is discussed as well as comparison to bright field transmission electron microscopy imaging through a similar temperature-series as the local structure characterization. Extended x-ray absorption fine structure fitting of thin film data across the substitution-series is also presented and compared to bulk. Machine learning technique, non-negative matrix factorization, is applied to analyze the total scattering data. The bulk MIT is probed through magnetic susceptibility as well as differential scanning calorimetry. The findings indicate the local transition temperature ( $$T_c$$ T c ) is less than the average $$T_c$$ T c supporting the Peierls-Mott MIT mechanism, and demonstrate that in bulk powder and thin-films, increasing tungsten-substitution instigates local V-oxidation through the phase pathway VO $$_2\, \rightarrow$$ 2 → V $$_6$$ 6 O $$_{13} \, \rightarrow$$ 13 → V $$_2$$ 2 O $$_5$$ 5 .

Wilson, Catrina E. (ORCID:0000000173397318)↗

Structure-dependent vibrational dynamics of Mg(BH 4 ) 2 polymorphs probed with neutron vibrational spectroscopy and first-principles calculations

We investigated the structure-dependent vibrational properties of different Mg(BH 4 ) 2 polymorphs (α, β, γ, and δ phases) with a combination of neutron vibrational spectroscopy (NVS) measurements and density functional theory (DFT) calculations, with emphasis placed on the effects of the local structure and orientation of the BH 4 - anions. DFT simulations closely match the neutron vibrational spectra. The main bands in the low-energy region (20–80 meV) are associated with the BH4 - librational modes. The features in the intermediate energy region (80–120 meV) are attributed to overtones and combination bands arising from the lower-energy modes. The features in the high-energy region (120–200 meV) correspond to the BH 4 - symmetric and asymmetric bending vibrations, of which four peaks located at 140, 142, 160, and 172 meV are especially intense. There are noticeable intensity distribution variations in the vibrational bands for different polymorphs. We can explain these differences using the spatial distribution of BH 4 - anions within various structures. An example of the possible identification of products after the hydrogenation of MgB 2 , using NVS measurements, is presented. Our results provide fundamental insights of benefit to researchers currently studying these promising hydrogen-storage materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Crystal structure of Cu2Zn(GexSi1−x)Se4 solid solution: the kesterite to wurtz–kesterite structural phase transition

Developing low-cost, sustainable, and environmentally friendly top absorber layers for tandem solar cells is essential to advancing photovoltaic technologies and accelerating the transition to renewable energy. In this work, we explore the potential of tetravalent (Cu2Zn(GexSi1−x)Se4) cation mutations in chalcogenide compound semiconductors with the aim of finding a material with increased band gap and reduced structural disorder. A combination of high-resolution synchrotron powder diffraction and neutron powder diffraction was used to determine the atomic positions and monoclinic angles in monoclinic wurtz–kesterite type Cu2Zn(GexSi1−x)Se4 mixed crystals as well as to determine the cation distribution in the crystal structure of Ge-rich kesterite-type and Si-rich wurtz–kesterite type mixed crystals. These investigations enabled us to deduce the structural transition scenario within the Cu2Zn(GexSi1−x)Se4 series. The transition occurs via a region where two phases with different crystal structures, tetragonal and monoclinic and thus a different distortion of the coordination tetrahedra, but the same cation distribution within the element specific cation sites co-exist. Thus, the structural transition between the kesterite and the wurtz–kesterite structure within the Cu2Zn(GexSi1−x)Se4 series is a distortion driven transition. The study identifies cation mutation in quaternary chalcogenides as a promising strategy beyond chalcopyrites and kesterites for low cost and environmentally friendly top absorbers in tandem solar cells.

Gurieva, Galina [Helmholtz Center Berlin for Mater↗

Crystal structure of Tb5Ni2In4 and Y5Ni2In4, and magnetic properties of Dy5Ni2In4

The crystal structure of the R5Ni2In4 intermetallic compounds was earlier reported for R Ho, Er, Tm, and Lu (Lu5Ni2In4-type, oP22, Pbam); more recently the isostructural phases Dy5Ni2In4 and Sc5Ni2In4 have also been identified. Three inequivalent crystallographic sites are occupied by the R atoms in these compounds. We have synthesized and characterized Dy5Ni2In4 and the two new isotypic compounds Tb5Ni2In4 and Y5Ni2In4. So far, none of the physical properties have been reported on any of these phases; in this article we report on the physical properties of the Dy5Ni2In4 and the crystal structure of Tb5Ni2In4 and Y5Ni2In4 compounds. Measurements of the magnetic properties performed on Dy5Ni2In4 show a ferromagnetic-like ordering with a T-C approximate to 105 K, followed by multiple magnetic orderings at lower temperatures. The fit of the inverse susceptibility in the paramagnetic state follows the Curie-Weiss law, where mu(eff). - 10.3 mu(B)/Dy-atom (close to theoretical value of 10.64 mu(B) for the free ion Dy3+) and a positive paramagnetic Curie temperature theta(p) - 58 K. Ni atoms are most likely to be nonmagnetic. The heat capacity also shows three peaks: a large one at 103K and two weaker at 12 and 8 K, respectively; the in-field heat capacity data corroborate these results, suggesting ferromagnetic and antiferromagnetic orderings at the temperature of 103 and 12 K, respectively. Low temperature x-ray diffraction has shown that the compound does not undergo any structural change down to 5K. (C) 2012 American Institute of Physics

36 MATERIALS SCIENCE↗

Structure and magnetic properties of Co-W clusters produced by inert gas condensation

In this article, inert-gas condensation was used to synthesize Co-W clusters. The formation, structure, and magnetic properties of the clusters were investigated. Sub-10-nm clusters were obtained, and the structures and average sizes were strongly dependent on sputtering power. At low sputtering powers, the clusters were predominantly amorphous, while, at high sputtering power, the clusters were crystalline. X ray diffraction and transmission electron microscopy revealed clusters with hcp structure at high sputtering power. The magnetic properties were dependent on the sputtering power and temperature, with the highest coercivity of 810 Oe at 10 K for high sputtering power.

36 MATERIALS SCIENCE↗

Coherent structures, intermittent turbulence, and dissipation in high-temperature plasmas

An unsolved problem in plasma turbulence is how energy is dissipated at small scales. Particle collisions are too infrequent in hot plasmas to provide the necessary dissipation. Simulations either treat the fluid scales and impose an ad hoc form of dissipation (e.g., resistivity) or consider dissipation arising from resonant damping of small amplitude disturbances where damping rates are found to be comparable to that predicted from linear theory. Here, we report kinetic simulations that span the macroscopic fluid scales down to the motion of electrons. We find that turbulent cascade leads to generation of coherent structures in the form of current sheets that steepen to electron scales, triggering strong localized heating of the plasma. The dominant heating mechanism is due to parallel electric fields associated with the current sheets, leading to anisotropic electron and ion distributions which can be measured with NASA's upcoming Magnetospheric Multiscale mission. The motion of coherent structures also generates waves that are emitted into the ambient plasma in form of highly oblique compressional and shear Alfven modes. In 3D, modes propagating at other angles can also be generated. This indicates that intermittent plasma turbulence will in general consist of both coherent structures and waves. However, the current sheet heating is found to be locally several orders of magnitude more efficient than wave damping and is sufficient to explain the observed heating rates in the solar wind.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Ion-pairing in aqueous CaCl 2 and RbBr solutions. Simultaneous structural refinement of XAFS and XRD data

We present a new methodology involving the simultaneous refinement of both x-ray absorption and x-ray diffraction spectra (X-ray Absorption/Diffraction Structural Refinement,XADSR), to study hydration and ion pair structure of CaCl 2 and RbBr salts in concentrated aqueous solutions. The XADSR analysis includes the XAFS spectra analysis of both the cation and anion as a probe of their short-range structure with an XRD spectral analysis as a probe of the global structural. Together they deliver a comprehensive picture of the cation and anion hydration, the contact ion pair (CIP) structure and the solvent-separated ion pair (SSIP) structure. XADSR analysis of 6.0 m aqueous CaCl 2 reveals that there are an insignificant number of Ca 2+ -Cl- CIP’s, but there are approximately 3.4 SSIP’s separated by about 4.99 Å. In contrast XADSR analysis of aqueous RbBr yields about 0.7 pair CIP at a bond length 3.51 Å. The present work demonstrates a new approach for a direct co-refinement of XRD and XAFS spectra in a simple and reliable fashion, opening new opportunities for analysis in various disordered and crystalline systems. This work was supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is operated for the U.S. Department of Energy by Battelle.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Heteroepitaxial growth and surface structure of L1 0 -MnGa(111) ultra-thin films on GaN(0001)

L1 0 -structured MnGa(111) ultra-thin films were heteroepitaxially grown on GaN(0001) under lightly Mn-rich conditions using molecular beam epitaxy. Room-temperature scanning tunneling microscopy (STM) investigations reveal smooth terraces and angular step edges, with the surface structure consisting primarily of a 2x2 reconstruction along with small patches of 1x2. Theoretical calculations were undertaken using density functional theory, and the simulated STM images were calculated using the Tersoff-Hamann approximation, demonstrating that a stoichiometric 1x2 and a Mn-rich 2x2 surface structure give the best agreement with the observed experimental images.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Mechanism of acoustically induced diffusional structuring of surface adatoms

Physical mechanisms of time-averaged structuring of adatoms induced by a standing surface acoustic wave (SAW) on a solid substrate are studied. Despite some similarity with conventional mechanisms based on averaging of fast oscillation-type motion or radiation-pressure effects, we demonstrate that, for diffusional (i.e., strongly damped) adatom motion, the origin of time-averaged structuring is essentially different. The proposed analytical model and kinetic Monte–Carlo (kMC) simulations reveal several distinct structuring regimes and directly relate them to the transient modification of diffusion barriers and adiabatic temperature variations induced by SAW strains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Structural and electrical characterizations of In{sub x}Ga{sub 1-x}As/InP structures for infrared photodetector applications

Three InGaAs/InP structures for photodetector applications were grown with different indium compositions by MBE technique. The structural properties of the samples have been obtained by means of high resolution X-ray diffraction and secondary ion mass spectrometry measurements. Three InGaAs/InP metal-semiconductor-metal devices were fabricated at room temperature. The experimental forward and reverse bias current–voltage characteristics of the devices such as ideality factor, barrier height, and saturation current were evaluated considering the structural properties of the grown structures. The carrier recombination lifetime and diffusion length in the devices were also calculated using carrier density and mobility data obtained with Hall effect measurement at room temperature. It was determined that all room temperature fabricated devices improved the Schottky barrier height. Especially, the device fabricated on the lower mismatched structure exhibited barrier height enhancement from 0.2 eV, which is the conventional barrier height to 0.642 eV. In addition, the obtained results show that the room temperature fabricated devices on InGaAs/InP structures can be convenient for infrared photodetector applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗