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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Strongly Anisotropic Thermomechanical Response to Shock Wave Loading in Oriented Samples of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-trinitrobenzene

All-atom molecular dynamics (MD) simulations were used to study shock wave loading in oriented single crystals of the highly anisotropic triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). The crystal structure consists of planar hydrogen-bonded sheets of individually planar TATB molecules that stack into graphitic-like layers. Shocks were studied for seven systematically prepared crystal orientations with limiting cases that correspond to shock propagation exactly perpendicular and exactly parallel to the graphitic-like layers. The simulations were performed for initially defect-free crystals using a reverse-ballistic configuration that generates explicit, supported shocks. Final longitudinal stress components are between ≈8.5 and ≈10.5 GPa for the 1.0 km s –1 impact speed studied. Orientation-dependent properties are reported including shock speeds, stresses, temperatures, compression ratios, and local material strain rates. Spatiotemporal maps of the temperature, stress tensor, material flow, and molecular orientations reveal complicated processes that arise for specific shock directions. Furthermore, the results indicate that TATB shock response is highly sensitive to crystal orientation, with significant qualitative differences for the time evolution of the stress tensor and temperature, elastic/inelastic compression response, defect formation and growth, critical von Mises stress, and strain rates during shock rise that span nearly an order of magnitude. A variety of inelastic deformation mechanisms are identified, ranging from crumpling of graphitic-like layers to dislocation-mediated plasticity to intense shear strain localization. To our knowledge, these are the first systematic MD simulations and analysis of explicit shock wave propagation along nontrivial crystal directions in a triclinic molecular crystal.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Formation of Vertically Oriented Channels during Calcination of Surfactant-Templated Titania-Doped Mesoporous Silica Thin Films

Here, the mesoporous structure development during calcination of titania-doped mesoporous silica thin films is characterized by in situ grazing-incidence small angle x-ray scattering (GISAXS). Varying amounts of titania (≤ 6 mol%) are incorporated in cetyltrimethylammonium bromide (CTAB) templated film by two methods in this study: dispersion of titania in the silica matrix, and fixing titania at the pore surface by complexation of the titania precursor with a sugar-based co-surfactant, dodecyl maltoside (C 12 G 2 ). Before calcination, films templated with only CTAB display a mesoporous structure with a mixture of in-plane 2D hexagonal and randomly oriented porous structure, while C 12 G 2 -complexed film possessed randomly oriented mesostructure only. Both methods yield a final structure of hexagonal close-packed pores orthogonally oriented to the substrate after calcination at 500 °C. This is attributed to weak Si-O-Ti bonds which allow sintering to occur at 500 °C, combined with unidirectional thermal contraction of the film in the vertical direction. Anisotropic stress and annealing of the films allows the randomly oriented pores to merge vertically and form channels with pore diameter of 2.3 ± 0.3 nm. Titania doping greater than 1% is required for this transformation in films with no C 12 G 2 surfactant used while the transformation was observed for films with C 12 G 2 complexation even at low (0.005%) titania doping, perhaps accentuated by orientational disorder introduced by the sugar surfactant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Polarized X-ray scattering measures molecular orientation in polymer-grafted nanoparticles

Polymer chains are attached to nanoparticle surfaces for many purposes, including altering solubility, influencing aggregation, dispersion, and even tailoring immune responses in drug delivery. The most unique structural motif of polymer-grafted nanoparticles (PGNs) is the high-density region in the corona where polymer chains are stretched under significant confinement, but orientation of these chains has never been measured because conventional nanoscale-resolved measurements lack sensitivity to polymer orientation in amorphous regions. Here, we directly measure local chain orientation in polystyrene grafted gold nanoparticles using polarized resonant soft X-ray scattering (P-RSoXS). Using a computational scattering pattern simulation approach, we measure the thickness of the anisotropic region of the corona and extent of chain orientation within it. These results demonstrate the power of P-RSoXS to discover and quantify orientational aspects of structure in amorphous soft materials and provide a framework for applying this emerging technique to more complex, chemically heterogeneous systems in the future.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Orientation-dependent stabilization of MgCr 2 O 4 spinel thin films

AB 2 O 4 normal spinels with a magnetic B site can host a variety of magnetic and orbital frustrations leading to spin-liquid phases and field-induced phase transitions. Here, we report the epitaxial growth of (111)-oriented MgCr 2 O 4 thin films. By characterizing the structural and electronic properties of films grown along the (001) and (111) directions, the influence of growth orientation has been studied. Despite distinctly different growth modes observed during deposition, the comprehensive characterization reveals no measurable disorder in the cation distribution nor multivalency issue for Cr ions in either orientation. Contrary to a naive expectation, the (111) stabilized films exhibit a smoother surface and a higher degree of crystallinity than (001)-oriented films. The preference in growth orientation is explained within the framework of heteroepitaxial stabilization in connection to a significantly lower (111) surface energy. Furthermore, these findings open broad opportunities in the fabrication of two-dimensional kagome-triangular heterostructures with emergent magnetic behavior inaccessible in bulk crystals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Experimental study of multiple-orientation muon tomography with image optimization in sparse data environments

Due to the high penetrating power of cosmic-ray muons, they can be used to probe very thick and dense objects. As muons are charged particles, they can be tracked by ionization detectors, determining the position and direction of the muons. With detectors on either side of an object to measure particle direction change, scattering information within the object can be found. This can be used to produce a scattering-intensity image within the object related to density and atomic number. Such imaging is typically performed with a single detector-object orientation, taking advantage of the more intense downward flux of muons, producing planar imaging with some depth-of-field information in the third dimension. Several simulation studies were published with multiorientation tomography, which can form a three-dimensional representation faster than a single-orientation view. In this study, experimental muon-scatter-based tomography was performed using a concrete filled steel drum with several different metal wedges inside, with the drum between detector planes. Data were collected from different detector-object orientations by rotating the steel drum. The data collected from each orientation were combined using two different tomographic methods. A traditional inverse Radon transform approach used for computed tomography and a combination of multiple depth-of-field reconstructions were applied to the data. As cosmic-ray muon flux imaging is rate limited, the imaging techniques were compared for sparse data. Using the combined depth-of-field reconstruction technique, fewer detector-object orientations were needed to reconstruct images that could be used to differentiate the metal wedges.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

End-to-end orientation estimation from 2D cryo-EM1images

Cryo-electron microscopy (cryo-EM) is a Nobel Prize-winning technique for deter-mining high-resolution 3D structures of biological macromolecules. A 3D structure is reconstructed from hundreds of thousands of noisy 2D projection images. However, existing 3D reconstruction methods are still time-consuming, and one of the major computational bottlenecks is to recover the unknown orientation of the particle in16each 2D image. The dominant methods typically exploit expensive global search on each image to estimate the missing orientations. Here, a novel end-to-end supervised learning method is introduced to directly recover the missing orientations from 2D cryo-EM images. A neural network is used to approximate the mapping from images to orientations. Furthermore, a robust loss function is proposed for optimizing the parameters of the network, which can handle both asymmetric and symmetric 3D structures. Experiments on synthetic datasets with various symmetry types confirm that the neural network is capable of recovering orientations from 2D cryo-EM images, and the results on one real cryo-EM dataset further demonstrate its potential in more challenging imaging conditions.

3D reconstruction↗
DOE OSTI2022

(110)-Oriented GaAs Devices and Spalling as a Platform for Low-Cost III-V Photovoltaics

Here, we demonstrate the growth of GaAs solar cells by hydride vapor phase epitaxy (HVPE) on epi-ready and previously spalled (110) GaAs wafers as an advance towards a potentially low-cost (110)-based device platform. Controlled spalling offers a fracture-based path to substrate cost amortization, enabling device exfoliation and substrate reuse, but the faceted surface generated during the spalling of (100)-oriented GaAs presents hurdles to direct regrowth of subsequent devices. Spalling of (110) substrates instead eliminates faceting by aligning the substrate surface with the predominant crystal cleavage plane. III-V epitaxy of solar cells is significantly less developed on (110)-oriented substrates, however. Here, we develop (110)-based GaAs solar cells grown by HVPE on epi-ready substrates, demonstrating equal performance to devices grown on the more standard (100) orientation. We also characterize the surface of spalled, (110)-oriented substrates, revealing flat terraces separated by steps with sub-micron-scale height on average. Finally, we present an initial device grown on a previously spalled surface without additional surface re-preparation with nearly 16% efficiency under a simulated AM1.5G spectrum. Together, these results provide preliminary evidence of a potentially low-cost path to enable terrestrial III-V photovoltaics via the (110) substrate orientation.

14 SOLAR ENERGY↗
DOE OSTI2025

Surface orientation ambiguity for single molecules at dielectric interfaces

Fluorescent molecules emit light in a dipole radiation pattern that can be used to infer their orientation through defocused fluorescence microscopy. Proper measurement of the orientation requires mathematical modeling of the radiation pattern expected for a dipole in the geometry of interest and subsequent comparison against experimental data. We point out an ambiguity in common calculations of these patterns that appears to compromise orientation measurements for molecules that are especially near dielectric surfaces. This results in a rotation of the measured emission dipole toward the surface for near-interface molecules, which can be mistaken for a preferentially horizontal orientation among the emitters. The proper treatment for on-surface emitters requires consideration of finite-sized current elements between two dielectric media, and we show that the theoretical ambiguity can be lifted via finite-element modeling. A prescription is provided for correcting measured orientations at arbitrary interfaces.

Dey, E. [University of Texas, Arlington, TX (Unite↗
DOE OSTI2022

Strategies for Controlling the Spatial Orientation of Single Molecules Tethered on DNA Origami Templates Physisorbed on Glass Substrates: Intercalation and Stretching

Nanoarchitectural control of matter is crucial for next-generation technologies. DNA origami templates are harnessed to accurately position single molecules; however, direct single molecule evidence is lacking regarding how well DNA origami can control the orientation of such molecules in three-dimensional space, as well as the factors affecting control. Here, we present two strategies for controlling the polar (θ) and in-plane azimuthal (Φ) angular orientations of cyanine Cy5 single molecules tethered on rationally-designed DNA origami templates that are physically adsorbed (physisorbed) on glass substrates. By using dipolar imaging to evaluate Cy5's orientation and super-resolution microscopy, the absolute spatial orientation of Cy5 is calculated relative to the DNA template. The sequence-dependent partial intercalation of Cy5 is discovered and supported theoretically using density functional theory and molecular dynamics simulations, and it is harnessed as our first strategy to achieve θ control for a full revolution with dispersion as small as ±4.5°. In our second strategy, Φ control is achieved by mechanically stretching the Cy5 from its two tethers, being the dispersion ±10.3° for full stretching. These results can in principle be applied to any single molecule, expanding in this way the capabilities of DNA as a functional templating material for single-molecule orientation control. The experimental and modeling insights provided herein will help engineer similar self-assembling molecular systems based on polymers, such as RNA and proteins.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1981

Orientation dependence of the stress rupture properties of Nickel-base superalloy single crystals

The influence of orientation of the stress rupture behavior of Mar-M247 single crystals was studied. Stress rupture tests were performed at 724 MPa and 774 C where the effect of anisotropy is prominent. The mechanical behavior of the single crystals was rationalized on the basis of the Schmid factors for the operative slip systems and the lattice rotations which the crystals underwent during deformation. The stress rupture lives were found to be greatly influenced by the lattice rotations required to produce intersecting slip, because steady-state creep does not begin until after the onset of intersecting slip. Crystals which required large rotations to become oriented for intersecting slip exhibited a large primary creep strain, a large effective stress level at the onset of steady-state creep, and consequently a short stress rupture life. A unified analysis was attained for the stress rupture behavior of the Mar-M247 single crystals tested in this study at 774 C and that of the Mar-M200 single crystals tested in a prior study at 760 C. In this analysis, the standard 001-011-111 stereographic triangle was divided into several regions of crystallographic orientation which were rank ordered according to stress rupture life for this temperature regime. This plot indicates that those crystals having orientations within about 25 deg of the 001 exhibited significantly longer lives when their orientations were closer to the 001-011 boundary of the stereographic triangle than to the 001-111 boundary.

Mackay, R. A.↗
NASA NTRS1983

Dependence of radio emission in large H alpha flares 1967-1970 upon the orientation of the local solar magnetic field

Published data on ionizing radiation (as reflected in sudden ionospheric disturbances), H-alpha importance, 10-cm flux, dynamic spectrum, and 200-MHz flux are analyzed for a group of 84 solar flares (from 1967 to 1970) classified by Pudovkin and Chertkov (1976). The group consists of 29 flares with southern orientation of the 100,000-km-scale overlying magnetic field, 32 with northern orientation, and 23 with indeterminate orientation; all have H-alpha importance greater than about 2. Slightly greater X-ray and optical emissions, but one-order-of-magnitude greater prompt 200-MHz and 10-cm fluxes are found in southern as compared to northern-oriented flares. It is inferred that the amount of electromagnetic flare energy radiated promptly from the corona, as compared with that radiated from the chromosphere, was significantly affectly by the orientation of the overlying large-scale magnetic field during the period of observation. This trend is shown to be consistent despite some periodic variation.

Roelof, E. C.↗
NASA NTRS1984

Compressional features in the Tharsis Region of Mars: Orientations and Timing of Deformation

The Tharsis ridge system appears to form a great circle around the major volcanoes. The roughly circumferential orientation of these ridges could be interpreted as the formation of a ridge system in response to a single stress field with a center near Pavonis Mons. Wise, et al. (1979) plotted the perpendiculars to strikes of ridges on the eastern flanks of Tharsis as great circles on the upper hemisphere of an equal area net. In order to further test for circular symmetry and possible other influences on ridge orientations, normals to vector means of ridge orientations were calculated using over 1850 digitized ridge segments sampled in 10 degree boxes. Orientations of individual ridge segments were weighted by their lengths, and the magnitudes of normals to vectors means were weighted by cummulative length of the ridge segments. Normals to vector means with magnitudes less than 100 km are not shown. Assuming a single fold origin for ridges, the resulting plot shows compressive stress trajectories for the ridges in the Tharsis region. The averaged compressive stress orientation around Tharsis confirm the suggestion by Wise, et al. that the ridge system is not concentric to any single point.

Watters, T. R.↗
NASA NTRS1984

Substrate-induced orientational order in the isotropic phase of liquid crystals

Nematic order induced near a solid boundary in an otherwise isotropic liquid crystal is studied theoretically, at temperatures just above the bulk nematic-isotropic phase transition. Three distinct regimes are found, depending on the strength of orientational torques at the boundary: (1) strong orientational order, (2) strong orientational order followed by a first-order transition to a state of weak orientational order as temperature is raised, and (3) a state of weak orientational order.

Mauger, A.↗
NASA NTRS1987

Role of orientation reference selection in motion sickness

The objectives of this proposal were developed to further explore and quantify the orientation reference selection abilities of subjects and the relation, if any, between motion sickness and orientation reference selection. The overall objectives of this proposal are to determine (1) if motion sickness susceptibility is related to sensory orientation reference selection abilities of subjects, (2) if abnormal vertical canal-otolith function is the source of these abnormal posture control strategies and if it can be quantified by vestibular and oculomotor reflex measurements, and (3) if quantifiable measures of perception of vestibular and visual motion cues can be related to motion sickness susceptibility and to orientation reference selection ability demonstrated by tests which systematically control the sensory imformation available for orientation.

Peterka, Robert J.↗
NASA NTRS1986

Towards a general object-oriented software development methodology

An object is an abstract software model of a problem domain entity. Objects are packages of both data and operations of that data (Goldberg 83, Booch 83). The Ada (tm) package construct is representative of this general notion of an object. Object-oriented design is the technique of using objects as the basic unit of modularity in systems design. The Software Engineering Laboratory at the Goddard Space Flight Center is currently involved in a pilot program to develop a flight dynamics simulator in Ada (approximately 40,000 statements) using object-oriented methods. Several authors have applied object-oriented concepts to Ada (e.g., Booch 83, Cherry 85). It was found that these methodologies are limited. As a result a more general approach was synthesized with allows a designer to apply powerful object-oriented principles to a wide range of applications and at all stages of design. An overview is provided of this approach. Further, how object-oriented design fits into the overall software life-cycle is considered.

Seidewitz, ED↗
NASA NTRS1990

Preferred orientations in extruded nickel and iron aluminides

A plotting of inverse pole figures is used to characterize the preferred orientations in both powder-extruded and cast-and-extruded NiAl, FeAl, and Ni3Al; the preferred 111 orientation has been noted along the extrusion direction in both powder-extruded and cast-and-extruded NiAl. While powder-extruded FeAl also had a 111 preferred orientation in the as-extruded condition, 110 was observed upon casting and extrusion; this was in turn replaced by a 211 orientation preference upon annealing, although annealing did not change the preferred orientation in either NiAl or in powder-extruded FeAl.

Khadkikar, P. S.↗
NASA NTRS1990

Mechanically induced orientation of adult rat cardiac myocytes in vitro

The present study describes the spatial orientation of a population of freshly isolated adult rat cardiac myocytes using a computerized mechanical cell stimulator device for tissue cultured cells. A continuous unidirectional stretch of the substratum at 60 to 400 microns/min for 120 to 30 min, respectively, during the cell attachment period in a serum-free medium was found to induce a significant threefold increase in the number of rod-shaped myocytes oriented parallel to the direction of movement. The myocytes orient less well with unidirectional substratum stretching after their adhesion to the substratum. Adult myocytes plated onto a substratum undergoing continuous 10-percent stretch-relaxation cycling show no significant change in the myocyte orientation or cytoskeletal organization. In addition to the type of mechanical activity, orientation of rod-shaped myocytes is dependent on the speed of the substratum, the final stretch amplitude, and the timing between initiation of substratum stretching and adhesion of myocytes to the substratum.

Samuel, J.-L.↗
NASA NTRS1991

Object oriented development of engineering software using CLIPS

Engineering applications involve numeric complexity and manipulations of a large amount of data. Traditionally, numeric computation has been the concern in developing an engineering software. As engineering application software became larger and more complex, management of resources such as data, rather than the numeric complexity, has become the major software design problem. Object oriented design and implementation methodologies can improve the reliability, flexibility, and maintainability of the resulting software; however, some tasks are better solved with the traditional procedural paradigm. The C Language Integrated Production System (CLIPS), with deffunction and defgeneric constructs, supports the procedural paradigm. The natural blending of object oriented and procedural paradigms has been cited as the reason for the popularity of the C++ language. The CLIPS Object Oriented Language's (COOL) object oriented features are more versatile than C++'s. A software design methodology based on object oriented and procedural approaches appropriate for engineering software, and to be implemented in CLIPS was outlined. A method for sensor placement for Space Station Freedom is being implemented in COOL as a sample problem.

Yoon, C. John↗