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Results for “Density Functional calculations”

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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
NASA NTRS1977

Scintillation statistics caused by atmospheric turbulence and speckle in satellite laser ranging

We study the statistics of scintillation at the ground-based receiver for the earth-space-earth retroreflector configuration of satellite laser ranging. These statistics are governed by the joint effects of atmospheric turbulence and speckle produced by the retroreflector array. An expression for the probability density function of scintillation is obtained and evaluated numerically. Comparison of the normalized variance of scintillation calculated by using this function shows good agreement with results obtained by other methods.

Bufton, J. L.↗
NASA NTRS1985

Effects of coronal disturbances on the ionization state of the solar wind

A theoretical investigation of the relationship between physical conditions in coronal disturbances and the ionization states of the resulting perturbed solar wind was conducted. Available measurements of active solar wind associated with solar flares often show an enhanced degree of ionization (e.g., Fe(+17)), implying that the measured solar wind material is flare-heated at its coronal source. In contrast, other active solar wind flows sometimes show anomalously low degrees of ionization (e.g., He(+)), implying that some solar material is expelled from the corona without ever reaching coronal temperatures. The effects of impulsive heat and/or momentum addition in the corona on the hydrodynamics and ionization state of the corona and solar wind were studied. One of the primary objectives of the current grant was the development of a software package suitable for: (1) generating models for the effects of impulsive heat and/or momentum deposition on plasma temperatures, densities and flow velocities; and (2) calculating the ionization state of the solar wind as a function of the location, duration and magnitude of heat and/or momentum deposition.

Withbroe, G. L.↗
NASA NTRS2013

The WFIRST Galaxy Survey Exposure Time Calculator

This document describes the exposure time calculator for the Wide-Field Infrared Survey Telescope (WFIRST) high-latitude survey. The calculator works in both imaging and spectroscopic modes. In addition to the standard ETC functions (e.g. background and SN determination), the calculator integrates over the galaxy population and forecasts the density and redshift distribution of galaxy shapes usable for weak lensing (in imaging mode) and the detected emission lines (in spectroscopic mode). The source code is made available for public use.

Hirata, Christopher M.↗
NASA NTRS1986

Cometary pick-up ions observed near Giacobini-Zinner

The number and energy density of cometary water-group ions observed near Comet Giacobini-Zinner are derived using the rest-frame distribution functions. The data reveal that density profiles of inbound and outbound passes and their shape correlate with pick-up ion production model predictions. The lose rate and production rate of water-group cometary molecules calculated from predicted and measured density profiles are 2 x 10 to the -6th/sec and 2.6 x 10 to the 28th/sec respectively. The shapes of the distribution functions are examined to study the solar wind/cometary ions interaction process.

Gloeckler, G.↗
NASA NTRS2003

Bose Condensation at He-4 Interfaces

Path Integral Monte Carlo was used to calculate the Bose-Einstein condensate fraction at the surface of a helium film at T = 0:77 K, as a function of density. Moving from the center of the slab to the surface, the condensate fraction was found to initially increase with decreasing density to a maximum value of 0.9, before decreasing. Long wavelength density correlations were observed in the static structure factor at the surface of the slab. A surface dispersion relation was calculated from imaginary-time density-density correlations. Similar calculations of the superfluid density throughout He-4 droplets doped with linear impurities (HCN)(sub n) are presented. After deriving a local estimator for the superfluid density distribution, we find a decreased superfluid response in the first solvation layer. This effective normal fluid exhibits temperature dependence similar to that of a two-dimensional helium system.

Draeger, E. W.↗
NASA NTRS1991

A comparison of three time-dependent wave packet methods for calculating electron-atom elastic scattering cross sections

Three time-dependent wave packet methods for performing elastic scattering calculations from screened Coulomb potentials are compared. The three methods are the time-dependent amplitude density method (TDADM), a Cayley-transform method (CTM), and the Chebyshev propagation method of Tal-Ezer and Kosloff. Both the TDADM and the CTM are based on a time-dependent integral equation for the wave function. In the first, the time-dependent amplitude density is propagated, while in the other two, the wave function is propagated. As a numerical example, phase shifts and cross sections are calculated using a screened Coulomb, Yukawa type potential over the range 200-1000 eV. It is found that, in most cases, all three methods yield comparable accuracy and are about equally efficient computationally. However for l = 0, where the Coulomb well is not screened by the centrifugal potential, the TDADM requires smaller grid spacings to maintain accuracy.

Judson, Richard S.↗
NASA NTRS1983

Atmospheric attenuation for correlated satellite communication ground sites

Link margin estimates are calculated for 30/20 GHz satellite communication systems employing closely-spaced (4 to 100 km) 'dual diversity' switched ground sites. The link margin estimates are based on a new analysis in which the bivariate rain attenuation density function for two correlated ground sites is modelled by an exponential density function. The results of the exponential density function analysis enable derivation of a direct relation between rain margin estimates and probability of exceedance (link availability). Margins typically in the range 2 to 12 dB are calculated for various ground site separations and summarized for seven city locations and five satellite orbit positions over the U.S. The results can be easily extended to other EHF satellite frequencies and other locations.

Christopher, P.↗
NASA NTRS1979

Primordial inhomogeneities in the expanding universe. I - Density and velocity distributions of galaxies in the vicinities of rich clusters

The density profiles and Hubble flow deviations in the vicinities of rich galaxy clusters are derived for a variety of models of initial density and velocity perturbations at the recombination epoch. The galaxy correlation function, measured with respect to the Abell clusters, is used to normalize the theoretical models. The angular scales of the required primordial inhomogeneities are calculated. It is found that the resulting density profiles around rich clusters are surprisingly insensitive to the shape of the initial perturbations and also to the cosmological density parameter, Omega. However, it is shown that the distribution of galaxy radial velocities can provide a possible means of deriving Omega.

Silk, J.↗
NASA NTRS1971

Investigation of the Specht density estimator

The feasibility of using the Specht density estimator function on the IBM 360/44 computer is investigated. Factors such as storage, speed, amount of calculations, size of the smoothing parameter and sample size have an effect on the results. The reliability of the Specht estimator for normal and uniform distributions and the effects of the smoothing parameter and sample size are investigated.

Speed, F. M.↗
NASA NTRS1973

Solar albedo and spectral reflectance for Apollo 15 and 16 lunar fines

The spectral directional reflectance of Apollo 15 and 16 fines was obtained for bulk densities of approximately 1000 and 1600 kg/cu m. The solar albedo as a function of illumination was calculated from these results. Comparison of solar albedos shows that Apollo 11, 12, and 15 soils fall into one group and the Apollo 14 and 16 soil results into a second group corresponding to mare or lunar highland materials.

Birkebak, R. C.↗
NASA NTRS1977

A theoretical study of heterojunction and graded band gap type solar cells

A computer program was designed for the analysis of variable composition solar cells and applied to several proposed solar cell structures using appropriate semiconductor materials. The program simulates solar cells made of a ternary alloy of two binary semiconductors with an arbitrary composition profile, and an abrupt or Gaussian doping profile of polarity n-on-p or p-on-n with arbitrary doping levels. Once the device structure is specified, the program numerically solves a complete set of differential equations and calculates electrostatic potential, quasi-Fermi levels, carrier concentrations and current densities, total current density and efficiency as functions of terminal voltage and position within the cell. These results are then recorded by computer in tabulated or plotted form for interpretation by the user.

Sutherland, J. E.↗
NASA NTRS1978

Two-stream theory of spectral reflectance of snow

Spectral reflectance of snow under diffuse illumination is studied using the two-stream approximation of the radiative transfer equation. The scattering and absorption within the snowcover due to the randomly distributed ice grains are characterized by the single scattering albedo and anisotropic phase function. Geometric optics calculations are used to relate the scattering and absorption parameters to grain size and density of snow. Analytical expressions for the intensity within the snowpack and the asymptotic flux extinction coefficient are also obtained. Good agreement is shown between the theory and available experimental data on visible and near-infrared reflectance and asymptotic flux extinction coefficient. The theory also may be used to explain the observed effect of aging on the snow reflectance.

Choudhury, B. J.↗
NASA NTRS2000

Device Physics Analysis of Parasitic Conduction Band Barrier Formation in SiGe HBTs

This paper presents a physics-based model describing the current-induced formation of a parasitic barrier in the conduction band at the base collector heterojunction in npn SiGe heterojunction bipolar transistors (HBTs). Due to the valence band discontinuity DELTA E(sub v), hole injection into the collector at the onset of base pushout is impeded, which gives rise to formation of a barrier to electron transport which degrades the device's high frequency performance. In this paper, we present results from an analytical model for the height of the barrier calculated from the device's structure as a function of the collector junction bias and collector current density.

Roenker, K. P.↗
NASA NTRS2005

Electrodynamic Tether as a Thruster for MXER Studies

Electrodynamic propulsion based on the interaction of a conducting tether with the background magnetic field can be implemented across a range of system designs. Bare tethers, bare and insulated tethers with a balloon termination, and insulated tethers with a grid-sphere termination have been proposed for different applications. Electrodynamic tether as a thruster is currently proposed for the Momentum exchange Electrodynamic Reboost (MXER) Tether System that currently under development at NASA Marshal Space Flight Center. The choice of a tether design for a specific mission is based on the analysis of tether system performance. Different parameters describing tether performance such as system acceleration and efficiency can be calculated if the current distribution along the tether at the satellite trajectory is known. The code calculating the tether current collection for the bare and partly insulated tethers with the circular (wire) and rectangular (tape) cross-sections operating in the thrust mode has been developed and applied for MXER that is expected to operate in an equatorial elliptical orbit with perigee in the altitude range of 300-500km and apogee between 5000-8000km. The collected current is calculated as a function of the satellite velocity and the Earth s magnetic field, plasma parameters (plasma density and temperature), and tether parameters (tether length, the length of the bare segment, the type and the dimensions of the cross-section). The deviation of the collected current from the OML model due to the tether thickness and self-induced magnetic field (for tether with a circular cross-section) is taken into account.

Khazanov, G. V.↗
NASA NTRS2019

Analysis of Shockwave Radiation Data in Nitrogen

Data from test series in the Electric Arc Shock Tube Facility were previously reportedfor velocities spanning 6-12 km/s in pure N2 at a freestream pressure of 0.2 Torr. The testseries provided spectrally- and spatially-resolved data for validation of a number of modelsof physical phenomena, including vibrational relaxation, molecular radiation, nitrogendissociation and ionization, and atomic radiation and ionization. In the present workanalysis of data obtained at a nominal velocity of 10.3 km/s is discussed in detail. Spectraare analyzed to extract temperatures and the densities of excited states as a function ofposition behind the shock. The effect of different methods for calculating state populationsand ionization processes is assessed, as is a rigorous assessment of the atomic line lists, withboth missing and extra lines identified.

Re-entry↗
NASA NTRS1985

The effect of background plasma density on the growth of ordinary and Z mode emissions in the auroral zone

Using an electron distribution function measured in the auroral zone, the growth rates of both ordinary and Z-mode radiation are calculated via the cyclotron maser mechanism. The growth rates of Z-mode radiation are much more sensitive to the background plasma density than those of ordinary mode radiation, which are essentially constant over a wide range of the ratio of the background electron plasma frequency to the gyrofrequency. In very low density regions, Z-mode waves are dominant over the ordinary mode, but as the ratio of the electron plasma frequency over the gyrofrequency increases, the growth rates of Z-mode are substantially reduced, leading to an eventual dominance of the ordinary mode over the Z-mode. A comparison between the growth rates of Z-mode due to the upgoing loss cone electrons and those due to the trapped and 'hole' electrons shows that the presence of trapped and hole electrons can greatly enhance the growth rates.

Omidi, N.↗
NASA NTRS2024

Theoretical Prediction of Thermal Expansion Anisotropy for Y 2 Si 2 O 7 Environmental Barrier Coatings Using a Deep Neural Network Potential and Comparison to Experiment

Environmental barrier coatings (EBCs) are an enabling technology for silicon carbide (SiC)-based ceramic matrix composites (CMCs) in extreme environments such as gas turbine engines. However, development of new coating systems is hindered by the large design space and difficulty in predicting properties for these materials. Density Functional Theory (DFT) has successfully been used to model and predict some thermodynamic and thermo-mechanical properties of high-temperature ceramics for EBCs, although these calculations are challenging due to their high computational costs. In this work, we use machine learning to train a deep neural network potential (DNP) for Y 2 Si 2 O 7 , which is then applied to calculate thermodynamic and thermo-mechanical properties at near-DFT accuracy much faster and using less computational resources than DFT. We use this DNP to predict phonon-based thermodynamic properties of Y 2 Si 2 O 7 with good agreement to DFT and experiments. We also utilize the DNP to calculate the anisotropic, lattice direction-dependent coefficients of thermal expansion (CTEs) for Y 2 Si 2 O 7 . Molecular dynamics trajectories using the DNP correctly demonstrate accurate prediction of the anisotropy of the CTE in good agreement with diffraction experiments. In the future, this DNP could be applied to accelerate additional property calculations for Y 2 Si 2 O 7 compared to DFT or experiments.

rare earth silicates↗