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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Hybrid accretion disks in active galactic nuclei. I - Structure and spectra

A unified treatment is presented of the two distinct states of vertically thin AGN accretion disks: a cool (about 10 to the 6th K) optically thick solution, and a hot (about 10 to the 9th K) optically thin solution. A generalized formalism and a new radiative cooling equation valid in both regimes are introduced. A new luminosity limit is found at which the hot and cool alpha solutions merge into a single solution of intermediate optical depth. Analytic solutions for the disk structure are given, and output spectra are computed numerically. This is used to demonstrate the prospect of fitting AGN broadband spectra containing both the UV bump as well as the hard X-ray and gamma-ray tail, using a single accretion disk model. Such models are found to make definite predictions about the observed spectrum, such as the relation between the hard X-ray spectral index, the UV-to-X-ray luminosity ratio, and a feature of about 1 MeV.

Wandel, Amri↗
DOE OSTI2020

Direct Correlation of Charge Carrier Transport to Local Crystal Quality in Lead Halide Perovskites

Although solution processing methods provide an attractive route toward development of low-cost functional materials, these accessible fabrication approaches can engender high concentrations of microscopic structural defects that are detrimental to performance. In lead halide perovskites, structural disorder derived from solution processing has been implicated as an important determiner of photophysical properties. However, a direct correlation between the functional properties of these materials and the local crystal structure in which non-equilibrium states evolve has remained elusive, in part because structural heterogeneities occur on length scales that defy conventional characterization techniques. To address this knowledge gap, in this work we have combined ultrafast pump–probe microscopy and electron backscattering diffraction to directly correlate charge carrier transport with the local diffraction pattern contrast, an indicator of crystal quality. Spatial correlation of these measurements strongly suggests that even on individual single crystal CsPbBr3 domains, microscopic variability in the crystal quality profoundly impacts the efficiency of charge carrier transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

The structure of the gamma-domain for H-infinity Riccati solutions

The authors investigated some properties of the solutions to H-infinity Riccati equations which play a key role in the state approach to H-infinity optimization problem. The structure of the gamma-domain for the Riccati solutions has been described. There are two kinds of lower bounds for the solutions to exist and to be positive semidefinite respectively. A quadratically convergent algorithm for computing the lower bound is discussed.

Li, X. P.↗
NASA NTRS1982

Minimization versus homotopy algorithms

The relative merits and demerits of the minimization techniques are assessed using globally convergent quasi-Newton algorithms on the one hand and the homotopy algorithms on the other hand for the solution of problems of nonlinear structural analysis. Like the homotopy algorithms, the globally convergent quasi-Newton algorithms are equally suited for the solution of the nonlinear equations of structural analysis directly without having to pose the problem as an equivalent minimization problem. In the close neighborhood of the limit and bifurcation points quasi-Newton algorithms experience difficulties. Homotopy algorithms are robust for practically all types of nonlinear problems but are computationally not as cost effective since they provide an extremely accurate prediction of the response by calculating it as a large number of points. Globally convergent algorithms can perform well with very approximate Hessians, while homotopy algorithms require extremely accurate Hessians. While quasi-Newton algorithms can be very easily structured to exploit sparsity and symmetry, homotopy algorithms are not presently so structured and would require special modifications for exploitation of such features without sacrificing robustness and global convergence.

Kamat, M. P.↗
NASA NTRS1977

NASTRAN hydroelastic modal studies. Volume 1: Introduction, theory, and results

The implementation of a general three-dimensional hydroelastic capability in the NASTRAN computer program is described. A method for analyzing the combined mode shapes of arbitrary fluid and structure finite element models was developed. The fluid was modeled with three-dimensional solid elements with options for tetrahedron, wedge, and hexahedron shapes. The elements were then connected to fluid grid points which defined the pressure in the fluid at the specified location. Matrices were formulated to provide efficient solutions for large-order problems. The structure matrices were processed separately and could be reduced using matrix condensation procedures or through a modal formulation using the normal modes of the empty structure as solution coordinates. The fluid/structure interface and the free surface were defined by the user with special NASTRAN boundary elements. A special purpose mesh generator program was provided to generate the actual NASTRAN data cards for the fluid, the structure, and the boundary elements for typical tank-type models.

Source record↗
NASA NTRS1996

Development and Application of Viscoplastic Models in Nonlinear Structural Analysis

A number of numerical solution technologies were developed for advanced analysis capabilities involving the finite element method in advanced constitutive modeling and structural analysis for improved and rational designs of aerospace propulsive systems. These technologies were incorporated into several advanced viscoplastic models and were applied to a wide spectrum of structural engineering problems involving extremes of thermal/mechanical loading. Results of the research performed under the grant were presented at a number of scientific meetings and conferences and have resulted in numerous publications.

Keith, Theo G., Jr.↗
DOE OSTI2025

HfZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-zirconium (Hf-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

New high-throughput endstation to accelerate the experimental optimization pipeline for synchrotron X-ray footprinting

Synchrotron X-ray footprinting (XF) is a growing structural biology technique that leverages radiation-induced chemical modifications via X-ray radiolysis of water to produce hydroxyl radicals that probe changes in macromolecular structure and dynamics in solution states of interest. The X-ray Footprinting of Biological Materials (XFP) beamline at the National Synchrotron Light Source II provides the structural biology community with access to instrumentation and expert support in the XF method, and is also a platform for development of new technological capabilities in this field. Hee, the design and implementation of a new high-throughput endstation device based around use of a 96-well PCR plate form factor and supporting diagnostic instrumentation for synchrotron XF is described. This development enables a pipeline for rapid comprehensive screening of the influence of sample chemistry on hydroxyl radical dose using a convenient fluorescent assay, illustrated here with a study of 26 organic compounds. The new high-throughput endstation device and sample evaluation pipeline now available at the XFP beamline provide the worldwide structural biology community with a robust resource for carrying out well optimized synchrotron XF studies of challenging biological systems with complex sample compositions.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS1989

Linear instability of supersonic plane wakes

In this paper we present a theoretical and numerical study of the growth of linear disturbances in the high-Reynolds-number and laminar compressible wake behind a flat plate which is aligned with a uniform stream. No ad hoc assumptions are made as to the nature of the undisturbed flow (in contrast to previous investigations) but instead the theory is developed rationally by use of proper wake-profiles which satisfy the steady equations of motion. The initial growth of near wake perturbation is governed by the compressible Rayleigh equation which is studied analytically for long- and short-waves. These solutions emphasize the asymptotic structures involved and provide a rational basis for a nonlinear development. The evolution of arbitrary wavelength perturbations is addressed numerically and spatial stability solutions are presented that account for the relative importance of the different physical mechanisms present, such as three-dimensionality, increasing Mach numbers enough (subsonic) Mach numbers, there exists a region of absolute instability very close to the trailing-edge with the majority of the wake being convectively unstable. At higher Mach numbers (but still not large-hypersonic) the absolute instability region seems to disappear and the maximum available growth-rates decrease considerably. Three-dimensional perturbations provide the highest spatial growth-rates.

Papageorgiou, D. T.↗
DOE OSTI2026

NbTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-titanium (Nb-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP), https://github.com/ORNL/ScalableWorkflow_VASP_Calculations. Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and Ti. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2025

HfTa_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-tantalum (Hf-Ta). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Ta. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect BCC lattice sites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,040 randomized atomic structures over 31 chemical compositions. Further methodological and structural information is contained in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2026

TiV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys titanium-vanadium (Ti-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Ti and V. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2022

3D Exact Analytical Solutions of Two-fluid Plasma, Magnetohydrodynamics, and Neutral Fluid Equations for the Creation of Ordered Structures as well as Jet-like Flows

The 3D exact analytical solutions of ideal two-fluid plasma, single-fluid plasma, and neutral fluid equations have been found using physically justifiable assumptions. Surprisingly these solutions satisfy all nonlinearities in the systems. It is pointed out that these solutions explain the fundamental mechanism behind the creation of a vast variety of ordered structures in plasmas and fluids. In the limiting case of 2D dependence of fields, the theoretical model for plasma is applied to explain the formation of spicules in the solar chromosphere. It is pointed out that the main contribution of electron (ion) baroclinic vectors is to produce vorticity in the plasma, and that magnetic field generation is coupled with the flow of both electrons and ions.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1982

Tenth NASTRAN User's Colloquium

The development of the NASTRAN computer program, a general purpose finite element computer code for structural analysis, was discussed. The application and development of NASTRAN is presented in the following topics: improvements and enhancements; developments of pre and postprocessors; interactive review system; the use of harmonic expansions in magnetic field problems; improving a dynamic model with test data using Linwood; solution of axisymmetric fluid structure interaction problems; large displacements and stability analysis of nonlinear propeller structures; prediction of bead area contact load at the tire wheel interface; elastic plastic analysis of an overloaded breech ring; finite element solution of torsion and other 2-D Poisson equations; new capability for elastic aircraft airloads; usage of substructuring analysis in the get away special program; solving symmetric structures with nonsymmetric loads; evaluation and reduction of errors induced by Guyan transformation.

Source record↗
DOE OSTI2026

HfTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-titanium (Hf-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Ti. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗
NASA NTRS1983

Thermal analysis research applicable to space station technology needs

Thermal analysis, optimization, and software research and development at the NASA Langley Research Center which is applicable to analytical design calculations for space station structures are summarized. Topics discussed include integrated thermal-structural software, improved thermal radiation analysis, solution techniques for transient temperatures, unified thermal-structural finite elements, thermal structural sensitivity analysis and optimization, and concept and performance analysis for heat pipes.

Adelman, H. M.↗
NASA NTRS1994

Time-dependent evolution of cosmic-ray-modified shock structure: Transition to steady state

Steady state solutions to the two-fluid equations of cosmic-ray-modified shock structure were investigated first by Drury and Volk (1981). Their analysis revealed, among other properties, that there exist regions of upstream parameter space where the equations possess three different downstream solutions for a given upstream state. In this paper we investigate whether or not all these solutions can occur as time-asymptotic states in a physically realistic evolution. To do this, we investigate the time-dependent evolution of the two-fluid cosmic-ray equations in going from a specified initial condition to a steady state. Our results indicate that the time-asymptotic solution is strictly single-valued, and it undergoes a transition from weakly to strongly cosmic-ray-modified at a critical value of the upstream cosmic ray energy density. The expansion of supernova remnant shocks is considered as an example, and it is shown that the strong to weak transition is in fact more likely. The third intermediate solution is shown to influence the time-dependent evolution of the shock, but it is not found to be a stable time-asymptotic state. Timescales for convergence to these states and their implications for the efficiency of shock acceleration are considered. We also investigate the effects of a recently introduced model for the injection of seed particles into the shock accelerated cosmic-ray population. The injection is found to result in a more strongly cosmic-ray-dominated shock, which supports our conclusion that for most classes of intermediate and strong cosmic-ray-modified shocks, the downstream cosmic-ray pressure component is at least as large as the thermal gas pressure, independent of the upstream state. As a result, cosmic rays almost always play a significant role in determining the shock structure and dissipation and they cannot be regarded as test particles.

Donohue, D. J.↗
DOE OSTI2025

Time-resolved Brownian tomography of single nanocrystals in liquid during oxidative etching

Colloidal nanocrystals inherently undergo structural changes during chemical reactions. The robust structure-property relationships, originating from their nanoscale dimensions, underscore the significance of comprehending the dynamic structural behavior of nanocrystals in reactive chemical media. Moreover, the complexity and heterogeneity inherent in their atomic structures require tracking of structural transitions in individual nanocrystals at three-dimensional (3D) atomic resolution. In this study, we introduce the method of time-resolved Brownian tomography to investigate the temporal evolution of the 3D atomic structures of individual nanocrystals in solution. The methodology is applied to examine the atomic-level structural transformations of Pt nanocrystals during oxidative etching. The time-resolved 3D atomic maps reveal the structural evolution of dissolving Pt nanocrystals, transitioning from a crystalline to a disordered structure. Our study demonstrates the emergence of a phase at the nanometer length scale that has received less attention in bulk thermodynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗