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At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

Kinematic and Microphysical Structures of Hurricane Bob (1991) Determined from a 1.3-km-Resolution Numerical Simulation

Hurricane Bob (1991) is simulated using the Penn State/NCAR mesoscale model MM5. The simulation is conducted for a 24-h period at 4-km resolution and for a 6-h period at 1.3-km resolution. The 4-km simulation is able to fairly realistically capture the intensity and structure of the storm. The 1.3-km simulation depicts very small-scale convective structures and produces a convective band outside of the eye wall that did not occur in the 4-km simulation. The 1.3-km results are used to characterize several kinematic and cloud microphysical structures in the storm. Characteristics of air parcels flowing into and rising within the eye wall will be examined through trajectory calculations.

Braun, Scott A.↗
DOE OSTI2022

Evolution of structure and transport properties of the Ba 8 Cu 16 P 30 clathrate-I framework with the introduction of Ga

Two type-I clathrates were synthesized by introducing Ga into the framework of the Ba 8 Cu 16 P 30 type-I clathrate. The introduction of minute amounts of Ga, 1.9% Ga/M total (where M total = Cu + Ga), resulted in the disturbance of the completely ordered Pbcn superstructure of Ba 8 Cu 16 P 30 . Ba 8 Cu 15.43(2) Ga 0.3 P 30.26(3) crystallizes in a partially ordered orthorhombic Pmna clathrate-I superstructure with five out of 15 framework sites being jointly occupied by metal+phosphorus. Increasing the Ga content resulted in all framework sites being occupied by metal + phosphorus in the archetype cubic Pm n clathrate-I crystal structure of Ba 8 Cu 14.5(3) Ga 1.3 P 30.2(4) with 8.2% Ga/M total . A combination of energy dispersive x-ray spectroscopy, inductively coupled plasma mass spectroscopy, and single crystal x-ray diffraction was used to determine the structures alongside the compositions. The positional disorder was verified by 31 P solid state NMR spectroscopy. Characterization of the transport properties indicated that the Ga-substituted samples exhibit higher Seebeck coefficients and electrical resistivities compared to its pristine counterpart, in line with the expected reduction of the hole concentration due to Ga/Cu substitution. Moderate improvements in the thermoelectric power factor and overall figure-of-merit were observed for samples with 6.9% and 3.8% Ga/M total as compared to those for the pristine Ba 8 Cu 16 P 30 clathrate. Finally, band structure calculations shed light on how Ga substitution affects the electronic structure and thermoelectric properties of studied clathrates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

The organized nature of a turbulent trailing vortex

The turbulence structure of a trailing vortex produced at the juncture of a flow aligned cylinder and a pair of oppositely loaded airfoils is analyzed. The freestream turbulence intensity in this study varies from 0.32 to 1.48 percent, the vortex Reynold number varies from 15000 to 25000, and the Rossby number varies from 0.65 to 0.81. Within this parameter range, it is shown that the screens, but not the freestream turbulence level, are able to produce significant variations in the turbulence structure of the vortex, and that the turbulent structure is determined by the Rossby number and not the vortex Reynolds number. It is noted that the core is dynamic and an organized exchange of momentum takes place between the outer flow and the core region of the vortex. The vortex structure in the trailing vortex having the lowest Rossby number is considered.

Bandyopadhyay, Promode R.↗
DOE OSTI2020

Weak structure functions in $\nu_l-N$ and $\nu_l-A$ scattering with nonperturbative and higher order perturbative QCD effects

We study the effect of various perturbative and nonperturbative QCD corrections on the free nucleon structure functions [FiNWI(x,Q2);i=1–3] and their implications in the determination of nuclear structure functions. The evaluation of the nucleon structure functions has been performed by using the MMHT 2014 parton distribution functions (PDFs) parametrization, and the target mass correction (TMC) and higher twist (HT) effects are incorporated following the works of Schienbein et al. and Dasgupta et al., respectively. These nucleon structure functions are taken as input in the determination of nuclear structure functions. The numerical calculations for the νl/ν¯l-A deep inelastic scattering (DIS) process have been performed by incorporating the nuclear medium effects like Fermi motion, binding energy, nucleon correlations, mesonic contributions, shadowing, and antishadowing in several nuclear targets such as carbon, polystyrene scintillator, iron, and lead, which are being used in MINERνA, and in argon nuclei, which is relevant for the ArgoNeuT and DUNE experiments. The differential scattering cross sections d2σAWIdxdy and (dσAWIdx/dσCHWIdx) have also been studied in the kinematic region of the MINERνA experiment. The theoretical results are compared with the recent experimental data of MINERνA and the earlier data of the NuTeV, CCFR, CDHSW, and CHORUS Collaborations. Moreover, a comparative analysis of the present results for the ratio (dσAWIdx/dσCHWIdx), and the results from the Monte Carlo (MC) generator GENIE and other phenomenological models of Bodek and Yang, and Cloet et al., has been performed in the context of the MINERνA experiment. The predictions have also been made for the ν¯l-A cross section relevant for the MINERνA experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1981

Photoelastic techniques for the complete determination of stresses in composite structures

Three methods of photoelastic analysis are examined. The first method is an extension of the oblique incidence technique in which the model (or the light beam) is rotated about one of the material symmetry axes. In the second method, transmission and reflection photoelastic responses are combined. The third method requires the drilling of small holes and the determination of the fringe orders at selected points on the hole boundary. The three methods are applied to an orthotropic circular disk under diametral compression. Results are compared with strain gage data.

Prabhakaran, R.↗
DOE OSTI2020

Mononuclear to Polynuclear U(IV) Structural Units: Effects of Reaction Conditions on U-Furoate Phase Formation

In this work, Uranium(IV) complexation by 2-furoic acid was examined to better understand the effects of ligand identity and reaction conditions on species formation and stability. Five compounds were isolated: [UCl 2 (2-FA) 2 (H 2 O) 2 ] n (1), [U 4 Cl 10 O 2 (THF) 6 (2-FA) 2 ]•2(THF) (2), [U 6 O 4 (OH) 4 (H 2 O) 3 (2-FA) 12 ]•7(THF)•(H 2 O) (3), [U 6 O 4 (OH) 4 (H 2 O) 2 (2-FA) 12 ]•8.76(H 2 O) (4), and [U 38 Cl 42 O 54 (OH) 2 (H 2 O) 20 ]•m(H 2 O)•n(THF) (5). The structures were determined by single crystal X-ray diffraction and further characterized by Raman, IR, and optical absorption spectroscopy. The thermal stability and magnetic behavior of the compounds were also examined. Variations in the synthetic conditions led to notable differences in the structural units observed in the solid state. At low H 2 O/THF ratios, a tetranuclear oxo bridged [U 4 O 2 ] core was isolated. Aging of this solution resulted in the formation a U 38 oxo cluster capped by chloro and water ligands. However, at increasing water concentrations only hexanuclear units were observed. In all cases, at temperatures of 100-120 °C, UO 2 nanoparticles formed.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

The unusual symmetry of hexafluoro-o-xylene—A microwave spectroscopy and computational study

The rotational constants and quartic centrifugal distortion coefficients of hexafluoro-o-xylene were precisely derived from the 8 GHz to 18 GHz gas phase microwave spectrum. In addition, the rotational constants of all singly substituted 13 C isotopologues were determined. Instead of the intuitively expected symmetry of C 2v , as in o-xylene, calculations with a variety of methods (B3LYP, CAM-B3LYP, ωB97XD, MP2, and coupled-cluster singles, doubles, and perturbative triples) predict a C 2 symmetry structure in which the two CF 3 groups rotate in opposite directions by about 16°. While the experimental results in this study are not capable of proving this unusual symmetry, they can support future microwave, gas phase electron diffraction or nuclear magnetic resonance studies. From the presented data, a preliminary r 0 structure was determined, reproducing the experimental rotational constants with deviations of no more than 15 kHz. Analysis of the interactions between the two CF 3 groups using an effective fragment potential approach identifies two major contributions to their interaction, due to exchange-repulsion and electrostatic repulsion, with electrostatic repulsion responsible for the barrier at the C 2v geometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Design of cryogenic tanks for launch vehicles

During the period since January 1990, work was concentrated on the problem of the buckling of the structure of an ALS (advanced launch systems) tank during the boost phase. The primary problem was to analyze a proposed hat stringer made by superplastic forming, and to compare it with an integrally stiffened stringer design. A secondary objective was to determine whether structural rings having the identical section to the stringers will provide adequate support against overall buckling. All of the analytical work was carried out with the TESTBED program on the CONVEX computer, using PATRAN programs to create models. Analyses of skin/stringer combinations have shown that the proposed stringer design is an adequate substitute for the integrally stiffened stringer. Using a highly refined mesh to represent the corrugations in the vertical webs of the hat stringers, effective values were obtained for cross-sectional area, moment of inertia, centroid height, and torsional constant. Not only can these values be used for comparison with experimental values, but they can also be used for beams to replace the stringers and frames in analytical models of complete sections of tank. The same highly refined model was used to represent a section of skin reinforced by a stringer and a ring segment in the configuration of a cross. It was intended that this would provide a baseline buckling analysis representing a basic mode, however, the analysis proved to be beyond the scope of the CONVEX computer. One quarter of this model was analyzed, however, to provide information on buckling between the spot welds. Models of large sections of the tank structure were made, using beam elements to model the stringers and frames. In order to represent the stiffening effects of pressure, stresses and deflections under pressure should first be obtained, and then the buckling analysis should be made on the structure so deflected. So far, uncharacteristic deflections under pressure were obtained from the TESTBED program using two types of structural elements. Similar results were obtained using the ANSYS program on a mainframe computer, although two finite element programs on microcomputers have yielded realistic results.

Copper, Charles↗
NASA NTRS2004

The Conservation of Structure and Mechanism of Catalytic Action in a Family of Thiamin Pyrophosphate (TPP)-dependent Enzymes

Thiamin pyrophosphate (TPP)-dependent enzymes are a divergent family of TPP and metal ion binding proteins that perform a wide range of functions with the common decarboxylation steps of a -(O=)C-C(OH)- fragment of alpha-ketoacids and alpha- hydroxyaldehydes. To determine how structure and catalytic action are conserved in the context of large sequence differences existing within this family of enzymes, we have carried out an analysis of TPP-dependent enzymes of known structures. The common structure of TPP-dependent enzymes is formed at the interface of four alpha/beta domains from at least two subunits, which provide for two metal and TPP-binding sites. Residues around these catalytic sites are conserved for functional purpose, while those further away from TPP are conserved for structural reasons. Together they provide a network of contacts required for flip-flop catalytic action within TPP-dependent enzymes. Thus our analysis defines a TPP-action motif that is proposed for annotating TPP-dependent enzymes for advancing functional proteomics.

Dominiak, P.↗
DOE OSTI2022

Predicting band gaps and band-edge positions of oxide perovskites using density functional theory and machine learning

Density functional theory (DFT) within the local or semilocal density approximations, i.e., the local density approximation (LDA) or generalized gradient approximation (GGA), has become a workhorse in the electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet remaining highly inaccurate for predicting band gaps of semiconductors and insulators. The accurate prediction of band gaps using first-principles methods is time consuming, requiring hybrid functionals, quasiparticle GW, or quantum Monte Carlo methods. Efficiently correcting DFT-LDA/GGA band gaps and unveiling the main chemical and structural factors involved in this correction is desirable for discovering novel materials in high-throughput calculations. In this direction, we, in this study, use DFT and machine learning techniques to correct band gaps and band-edge positions of a representative subset of ABO 3 perovskite oxides. Relying on the results of HSE06 hybrid functional calculations as target values of band gaps, we find a systematic band-gap correction of ~1.5 eV for this class of materials, where ~1 eV comes from downward shifting the valence band and ~0.5 eV from uplifting the conduction band. The main chemical and structural factors determining the band-gap correction are determined through a feature selection procedure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Seismic Tomographic Modeling of the Crust and Upper Mantle beneath Israel and the Middle East: Improved Resolution through Optimized Model Parameterization

Accurate regional seismic travel-time (RSTT) predictions rely on regional phases (e.g., Pg, Lg, Pn, Sn ) to account for 3D effects in the crust and upper mantle that are not captured by 1D models traditionally used for real-time location. The RSTT prediction model accounts for regional-scale crust and upper mantle structure globally by incorporating regional seismic phases into its travel-time calculations. Previous versions of the RSTT model have used a constant grid cell size of 1°. To improve the tomographic accuracy of recovering velocity structure at regional scales, we, in this study, perform data-driven grid refinement on the RSTT model down to a 0.125° grid (~14 km) in pursuit of two main goals: (1) to test the limits of RSTT capability and accuracy of determined velocity structure through variable grid refinement and (2) to image smaller structures in Israel and the Middle East and illuminate upper mantle dynamics operating in this complex tectonic area. We investigate the effects of model parameterization as grid cell size decreases and the trade-offs between recovered velocity structures. Our final dataset includes 4751 events and 499 stations that recorded 79,344 Pn and 7489 Pg . The variable grid refinement method allows recovery of finer-scale velocity structures and reduces travel-time residuals in areas with the highest data coverage. At smaller grid cell sizes, longer paths need to be upweighted to stabilize the inversion. Results illuminate tectonic features undefined in coarser grid-size models; in particular, we observe mantle perturbations related to the subduction zone around the Cyprian arc and crustal anomalies near the Dead Sea fault and throughout the Anatolian plate.

58 GEOSCIENCES↗
NASA NTRS1993

Wake-vortex structure from lift and torque induced on a following wing

A procedure based on vortex lattice theory to interpret the lift and torque measured on a following model in a wind tunnel is developed to retrieve the velocity distribution in the vortex wake that caused the induced forces. It is concluded that the retrieval procedure has a potential for reliably determining the structure of vortex wakes that trail from the wings of subsonic transport aircraft. Tests using idealized theoretical models show that the procedure is highly reliable and accurate. However, certain difficulties are found in the retrieval procedure when applied to actual data measured with following wings of various sizes in a wind tunnel.

Rossow, Vernon J.↗
NASA NTRS2004

The Composition and Physical Structure of the Io Torus and Atmosphere

Generally speaking the goal of the research was to provide detailed spectral analysis of a Hopkins Ultraviolet Telescope EUV/FUV spectrum of the Io plasma torus. The specific research tasks outlined to achieve this goal were: Line identifications and brightnesses. Verify line identifications with independent data sets. Simple physical modeling to derive ne, ni, Te. Determine neutral source rates. Determine implications of minor species abundances for Io processes. Determine spatial structure from HUT data.

McGrath, Melissa↗
NASA NTRS1988

LDR structural experiment definition

A study was performed to develop the definition of a structural flight experiment for a large precision segmented reflector that would utilize the Space Station. The objective of the study was to use the Large Deployable Reflector (LDR) baseline configuration for focusing on experiment definition activity which would identify the Space Station accommodation requirements and interface constraints. Results of the study defined three Space Station based experiments to demonstrate the technologies needed for an LDR type structure. The basic experiment configurations are the same as the JPL baseline except that the primary mirror truss is 10 meters in diameter instead of 20. The primary objectives of the first experiment are to construct the primary mirror support truss and to determine its structural and thermal characteristics. Addition of the optical bench, thermal shield and primary mirror segments and alignment of the optical components occur on the second experiment. The structure will then be moved to the payload pointing system for pointing, optical control and scientific optical measurement for the third experiment.

Russell, Richard A.↗
NASA NTRS1990

Horizontal variability of the marine boundary layer structure upwind of San Nicolas Island during FIRE, 1987

During the months of June and July 1987, the Marine Stratocumulus Intensive Field Observation Experiment of First ISCCP Regional Experiment (FIRE) was conducted in the Southern California offshore area in the vicinity of San Nicolas Island (SNI). The Naval Ocean Systems Center (NOSC) airborne platform was utilized during FIRE to investigate the upwind low level horizontal variability of the marine boundary layer structure to determine the representativeness of SNI-based measurements to upwind open ocean conditions. The NOSC airborne meteorological platform made three flights during FIRE, two during clear sky conditions (19 and 23 July), and one during two stratus conditions (15 July). The boundary layer structure variations associated with the stratus clouds of 15 July 1987 are discussed. Profiles of air temperature (AT) and relative humidity (RH) taken 'at' and 'upwind' of SNI do show differences between the so-called open ocean conditions and those taken near the island. However, the observed difference cannot be uniquely identified to island effects, especially since the upwind fluctuations of AT and RH bound the SNI measurements. Total optical depths measures at SNI do not appear to be greatly affected by any surface based aerosol effects created by the island and could therefore realistically represent open ocean conditions. However, if one were to use the SNI aerosol measurements to predict ship to ship EO propagation conditions, significant errors could be introduced due to the increased number of surface aerosols observed near SNI which may not be, and were not, characteristic of open ocean conditions. Sea surface temperature measurements taken at the island will not, in general, represent those upwind open ocean conditions. Also, since CTT's varied appreciably along the upwind radials, measurements of CTT over the island may not be representative of actual open ocean CTT's.

Jensen, Douglas R.↗
NASA NTRSDate not supplied

Mineralogical, Elemental and Tomographic Reconnaissance Investigation for CLPS (“METRIC”)

METRIC comprises a suite of two instruments in a Lunar lander that perform X-ray diffraction (XRD) for mineral structure, X-ray fluorescence (XRF) for elemental composition, and X-ray Micro Computed Tomography (XCT) for 3D internal micromorphology. The instruments are accompanied by optical-near IR cameras to provide local geologic context. The Honeybee Robotics PlanetVac pneumatic sampling and transfer system [1],positioned on a lander footpad, will deliver sieved regolith to the X-ray instruments for analysis. The instrument suite is intended for delivery to the lunar surface on a Commercial Lunar Payload Services (CLPS) lander. The METRICXRD/F instrument draws on heritage from the Mars Science Laboratory CheMin instrument [2] and improves upon the design in multiple ways [3]. Like CheMin, Rietveld refinement and full-pattern fitting of METRIC XRD data can identify minerals at a detection limit of ~1 wt.%, quantify their abundances when present at >3 wt.%, and determine mineral composition (e.g., Fo#in olivine) from lattice parameters for minerals present at >5 wt.%[4,5]. An optimized XRF geometry provides for improved detection and quantification of major, minor and trace elements. The METRIC XCT instrument is a miniaturized X-ray Computed Tomography scanner[6]. Lunar regolith is delivered to a 3 mm diameter, 10 mm long graphite tube inside the instrument. The tube is rotated through 360°in 0.9deg.incrementsand a divergent point source X-ray beam is directed through the material. A Charge Coupled Device (CCD)records attenuation images whose brightness and contrast area function of average atomic number and density. Quantitative data, including particle and void sizes, 3D particle shape parameters, modal volumes and pore geometry can be derived from the resulting 3D reconstructions(voxel resolution: 30 μm). Crystal morphologies derived from METRIC XCT data complement the bulk mineralogy determined by the METRIC XRD/F and provide a measure of grain size distribution for the different phases. Taken together, the METRIC instrument suite determines crystal structure, elemental composition and morphology, three principal characteristics of geological materials that are highly useful in determining the origin and subsequent processing of lunar regolith.

Moon↗
DOE OSTI2020

Analysis of laser-induced modification of collagen structure using nonlinear optical microscopy

Nonlinear optical microscopy is used to monitor changes in the collagen structure of patellar ligament after IR laser heating up to a temperature of 60 °C. Pre-denaturation modification of the tissue matrix exhibits specific properties and consists in splitting of initially parallel fibre bundles into array of divergent fibres. Image processing employing Fast Fourier transform analysis is used for characterising images of the fibre structure and determining the collagen orientation index. An increase in manifestation of laser-induced disordering with an increase in IR laser radiation power from 0.3 to 2 W is accompanied by a decrease in the collagen orientation index. The specific disorganisation of the collagen tissue structure during laser heating is supposed to be due to fast speed and local action of the laser heating, which leads to mechanical distortions of the structural elements of tissue matrix. (paper)

36 MATERIALS SCIENCE↗
DOE OSTI2021

Crystal structures of an E1–E2–ubiquitin thioester mimetic reveal molecular mechanisms of transthioesterification

E1 enzymes function as gatekeepers of ubiquitin (Ub) signaling by catalyzing activation and transfer of Ub to tens of cognate E2 conjugating enzymes in a process called E1–E2 transthioesterification. The molecular mechanisms of transthioesterification and the overall architecture of the E1–E2–Ub complex during catalysis are unknown. Here, we determine the structure of a covalently trapped E1–E2–ubiquitin thioester mimetic. Two distinct architectures of the complex are observed, one in which the Ub thioester (Ub(t)) contacts E1 in an open conformation and another in which Ub(t) instead contacts E2 in a drastically different, closed conformation. Altogether our structural and biochemical data suggest that these two conformational states represent snapshots of the E1–E2–Ub complex pre- and post-thioester transfer, and are consistent with a model in which catalysis is enhanced by a Ub(t)-mediated affinity switch that drives the reaction forward by promoting productive complex formation or product release depending on the conformational state.

59 BASIC BIOLOGICAL SCIENCES↗