SEARCH · Engineering Papers

Results for “energy density functional”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4

All sources NASA NTRS DOE OSTI

NASA NTRS1988

Simulation of proton-induced energy deposition in integrated circuits

A time-efficient simulation technique was developed for modeling the energy deposition by incident protons in modern integrated circuits. To avoid the excessive computer time required by many proton-effects simulators, a stochastic method was chosen to model the various physical effects responsible for energy deposition by incident protons. Using probability density functions to describe the nuclear reactions responsible for most proton-induced memory upsets, the simulator determines the probability of a proton hit depositing the energy necessary for circuit destabilization. This factor is combined with various circuit parameters to determine the expected error-rate in a given proton environment. An analysis of transient or dose-rate effects is also performed. A comparison to experimental energy-disposition data proves the simulator to be quite accurate for predicting the expected number of events in certain integrated circuits.

Fernald, Kenneth W.↗

NASA NTRS1975

Binding of an adatom to a simple metal surface

The density functional formalism of Hohenberg and Kohn is used to investigate the energies, charge densities and forces which hold an adatom on the surface of a simple metal. The valence wavefunction of the adatom is fitted to the Herman-Skillman solutions at large distance and is simplified somewhat in the core region. The field of the ion is represented by the Ashcroft pseudopotential. For the metal the jellium model is used. Detailed calculations are carried out for a sodium adatom on a sodium surface. Simply juxtaposing adatom and surface gives a binding energy of about 1/3 eV. This value is approximately twice the surface energy per atom in the close-packed plane. Charge redistributions as determined variationally increase the binding energy by about 10%. The equilibrium distance for the adatom turns out to be 1.66 A from the surface, as compared with 1.52 A, the observed value for one-half the distance between the close-packed planes.

Huntington, H. B.↗

NASA NTRS1983

Charged particle distributions in Jupiter's magnetosphere

In situ data from the Pioneer and Voyager spacecraft, supplemented by earth-based observations and theoretical considerations, are used as the basis for the present quantitative, compact model of the 1 eV-several MeV charged particle distribution in the Jovian magnetosphere. The thermal plasma parameters of convection speed, number density, and characteristic energy, are specified as functions of position for electrons and for the ion species H(+), O(+), O(2+), S(+), S(2+), S(3+), and Na(+). Major features of the magnetic field, thermal plasma, and trapped particle distributions, are modeled and results for each plasma region are compared with observed spectra. Comparisons show that the model represents the data to within a factor of 2 + or - 1, except where time variations are significant. Practical applications of the model to spacecraft near Jupiter are given.

Divine, N.↗

NASA NTRS1994

The effect of central starbursts on the interstellar medium of dwarf galaxies

Major starburst events can last tens of millions of years, and in the process they can deposit significant amounts of energy into the surrounding interstellar medium. This energy from supernova and stellar winds imparts enough momentum to the interstellar medium (ISM) that portions of the ISM can become unbound and leave the parent galaxy, taking the metal-enriched stellar debris along. In dwarf galaxies, starbursts can produce enough total energy to unbind most or all of the ambient ISM. Whether this actually occurs is a strong function of the ellipticity of the ISM distribution, with flat disks and spheres being the limiting cases. We calculate whether 'blow out' along the symmetry axis of 'blow away' of the entire ISM occurs during a central starburst in dwarf galaxies as a function of galactic mass, starburst energy, ISM density, and ISM ellipticity. The calculations cover a range of 10(exp 7) to 10(exp 9) solar mass for dwarf galaxies and include 'normal' galaxies of 10(exp 11) solar mass as well. No massive dark matter halos are assumed to be present. We find that for physically reasonable values of total ISM mass and starburst energy a blow out along the symmetry axis occurs in the majority of cases, though a significant fraction of small dwarf galaxies can lose most of their ISM. As no dark matter halos or clumpy ISM distributions are included, it is apparent that the ISM in most dwarf galaxies may be generally resistant to significant disruption by a central starburst event. The effects of this range of behavi or on the metallicities that would be observed in these galaxies is discussed.

De Young, David S.↗

NASA NTRS1998

Langmuir Probe Measurements in an Inductively Coupled GEC Reference Cell Plasma

Measurements of electron number density, electron temperature, and electron energy distribution function (EEDF) using a compensated Langmuir probe have been performed on an inductively (transformer ) coupled Gaseous Electronics Conference (GEC) reference cell plasma. The plasma source is operated with CH4, CF4, or their mixtures with argon. The effect of independently driving the electrode supporting the wafer on the probe data is studied. In particular, we find that the plasma structure depends on the phase in addition to the magnitude of the power coupled to the electrode relative to that of the transformer coil. The Langmuir probe is translated in a plane parallel to the electrode to investigate the spatial structure of the plasma. The probe data is also compared with fluid model predictions.

Ji, J. S.↗

NASA NTRS2014

Variations in Cathodoluminescent Intensity of Spacecraft Materials Exposed to Energetic Electron Bombardment

Many contemporary spacecraft materials exhibit cathodoluminescence when exposed to electron flux from the space plasma environment. A quantitative, physics-based model has been developed to predict the intensity of the glow as a function of incident electron current density and energy, temperature, and intrinsic material properties. We present a comparative study of the absolute spectral radiance for several types of dielectric and composite materials based on this model which spans three orders of magnitude. Variations in intensity are contrasted for different electron environments, different sizes of samples and sample sets, different testing and analysis methods, and data acquired at different test facilities. Together, these results allow us to estimate the accuracy and precision to which laboratory studies may be able to determine the response of spacecraft materials in the actual space environment. It also provides guidance as to the distribution of emissions that may be expected for sets of similar flight hardware under similar environmental conditions.

plasma environment↗

NASA NTRS2014

Variations in Cathodoluminescent Intensity of Spacecraft Materials Exposed to Energetic Electron Bombardment

orders of magnitude↗

NASA NTRS2013

Association Mechanisms of Unsaturated C2 Hydrocarbons with Their Cations: Acetylene and Ethylene

The ion-molecule association mechanism of acetylene and ethylene with their cations is investigated by ab initio quantum chemical methods to understand the structures, association energies, and the vibrational and electronic spectra of the products. Stable puckered cyclic isomers are found as the result of first forming less stable linear and bridge isomers. The puckered cyclic complexes are calculated to be strongly bound, by 87, 35 and 56 kcal/mol for acetylene-acetylene cation, ethylene-ethylene cation and acetylene-ethylene cation, respectively. These stable complexes may be intermediates that participate in further association reactions. There are no association barriers, and no significant inter-conversion barriers, so the initial linear and bridge encounter complexes are unlikely to be observable. However, the energy gap between the bridged and cyclic puckered isomers greatly differs from complex to complex: it is 44 kcal/mol in C4H4 +, but only 6 kcal/mol in C4H8 +. The accurate CCSD(T) calculations summarized above are also compared against less computationally expensive MP2 and density functional theory (DFT) calculations for structures, relative energies, and vibrational spectra. Calculated vibrational spectra are compared against available experiments for cyclobutadiene cation. Electronic spectra are also calculated using time-dependent DFT.

ethylene↗

NASA NTRS1974

Correlation analysis of X-ray emission from Cygnus X-1

Normalized autocorrelation and cross-correlation coefficients have been calculated for the X-ray emission of Cygnus X-1 in two energy bins, 2.1-5.1 keV and 5.1-12 keV. The analysis shows a strong correlation between the pulsations in the two energy bins, with the low-energy pulsations lagging behind the high-energy ones, or alternatively a shorter duration of the pulse trains in the high-energy bin. The power spectral density derived from the autocorrelation functions indicates a larger contribution of the high-frequency components for the higher-energy X-rays.

Brinkman, A. C.↗

NASA NTRS2018

Li(+)-ligand Binding Energies and the Effect of Ligand Fluorination on the Binding Energies

The Li(+)-ligand binding energies are computed for seven ligands and their perfluoro analogs using Density Functional Theory. The bonding is mostly electrostatic in origin. Thus the size of the binding energy tends to correlate with the ligand dipole moment, however, the charge-induced dipole contribution can be sufficiently large to affect the dipole-binding energy correlation. The perfluoro species are significantly less strongly bound than their parents, because the electron withdrawing power of the fluorine reduces the ligand dipole moment.

Charles W Bauschlicher↗

NASA NTRS1975

A model of coronal holes

It has been noted that coronal holes appear to be associated with regions of diverging magnetic field in the corona. We set out to test the hypothesis that coronal holes may be caused by an increased flow of energy into the solar wind resulting directly from this diverging magnetic field pattern. Simple models were devised to approximate the energy flow down into the transition region and up into the solar wind as a function of the temperature, density, and rate of field line divergence in the corona. By assuming the rate of mechanical energy influx into the corona to be constant, it was then possible to solve numerically for the coronal temperature and density as a function of the rate of field line divergence. The results of these calculations demonstrate that a diverging field pattern can, indeed, bring about reductions in the temperature and density at the base of the corona comparable to those observed in coronal holes.

Adams, W. M.↗

NASA NTRS1985

Lateral distribution of high energy muons in EAS of sizes Ne approximately equals 10(5) and Ne approximately equals 10(6)

Muon energy spectra and muon lateral distribution in EAS were investigated with the underground magnetic spectrometer working as a part of the extensive air showers (EAS) array. For every registered muon the data on EAS are analyzed and the following EAS parameters are obtained, size N sub e, distance r from the shower axis to muon, age parameter s. The number of muons with energy over some threshold E associated to EAS of fixed parameters are measured, I sub reg. To obtain traditional characteristics, muon flux densities as a function of the distance r and muon energy E, muon lateral distribution and energy spectra are discussed for hadron-nucleus interaction model and composition of primary cosmic rays.

Bazhutov, Y. N.↗

NASA NTRS1981

Statistical acceleration of electrons by lower-hybrid turbulence

The statistical acceleration of electrons along an ambient magnetic field by large-amplitude lower-hybrid turbulence is discussed. Perturbations driven by a crossfield current and propagating nearly perpendicular to the applied magnetic field are considered. It is assumed that the instability saturates rapidly and that the fluctuating electric field is predominantly electrostatic. If the turbulence is characterized by a spectrum of small parallel wavenumbers, such that the parallel phase velocity of the waves is greater than the electron thermal velocity, then the turbulence can only accelerate electrons moving with large velocities along the magnetic field. The quasi-linear diffusion equation is solved using a Green's function technique, assuming a power law spectral energy density. The time evolution of an initial Maxwellian distribution is given and the time rate of change of the mean electron energy is calculated for various cases.

Wu, C. S.↗

NASA NTRS1991

New Secondary Batteries Utilizing Electronically Conductive Polypyrrole Cathode

To gain a better understanding of the dynamic behavior in electronically conducting polypyrroles and to provide guidance toward designs of new secondary batteries based on these polymers, two mathematical models are developed; one for the potentiostatically controlled switching behavior of polypyrrole film, and one for the galvanostatically controlled charge/discharge behavior of lithium/polypyrrole secondary battery cell. The first model is used to predict the profiles of electrolyte concentrations, charge states, and electrochemical potentials within the thin polypyrrole film during switching process as functions of applied potential and position. Thus, the detailed mechanisms of charge transport and electrochemical reaction can be understood. Sensitivity analysis is performed for independent parameters, describing the physical and electrochemical characteristic of polypyrrole film, to verify their influences on the model performance. The values of independent parameters are estimated by comparing model predictions with experimental data obtained from identical conditions. The second model is used to predict the profiles of electrolyte concentrations, charge state, and electrochemical potentials within the battery system during charge and discharge processes as functions of time and position. Energy and power densities are estimated from model predictions and compared with existing battery systems. The independent design criteria on the charge and discharge performance of the cell are provided by studying the effects of design parameters.

Yeu, Taewhan↗

NASA NTRS2008

Implications for High Energy Blazar Spectra from Intergalactic Absorption Calculations

Given a knowledge of the density spectra intergalactic low energy photons as a function of redshift, one can derive the intrinsic gamma-ray spectra and luminosities of blazars over a range of redshifts and look for possible trends in blazar evolution. Stecker, Baring & Summerlin have found some evidence hinting that TeV blazars with harder spectra have higher intrinsic TeV gamma-ray luminosities and indicating that there may be a correlation of spectral hardness and luminosity with redshift. Further work along these lines, treating recent observations of the blazers lES02291+200 and 3C279 in the TeV and sub-TeV energy ranges, has recently been explored by Stecker & Scully. GLAST will observe and investigate many blazars in the GeV energy range and will be sensitive to blazers at higher redshifts. I examine the implications high redshift gamma-ray absorption for both theoretical and observational blazer studies.

Stecker, F↗

NASA NTRS2022

Non-Gaussian Distributions of TOA SW Flux as Observed by MISR and CERES

The Top of Atmosphere (TOA) shortwave (SW) flux, converted from Terra Multi angle Imaging‐SpectroRadiometer (MISR) narrow band albedos, is compared with that measured from Clouds and the Earth’s Radiant Energy System (CERES). We describe the probability density function (PDF) of the monthly TOA SW flux and how the statistical third moment, skewness, can impact the quantification of the flux. The PDF of the SW flux is not normally distributed but positively skewed. In both sets of observations, the near-global (80S-80N) median value of the SW flux is ≈3 W/m 2 less than the mean value, due to the positive skewness of the distribution. The near-global mean TOA SW flux converted from MISR is about 7 W/m 2 (≈7%) less than CERES measured flux during the last two decades. Surprisingly, hemispheric asymmetry exists with TOA SW observations from Terra platform. SH reflects 3.92 W/m 2 and 1.15 W/m 2 more mean SW flux than NH, from MISR and CERES Single Scanner Footprint products, respectively. We can infer that the offsetting by morning clouds in the SH is greater than the effect of hemispheric imbalance of SW flux caused by different land masses in two hemispheres. While the characteristics of the two SW fluxes broadly agree with each other, differences in the regional PDF from two different SW fluxes are substantially different over high cloud regions and high altitude regions. Our analysis shows that some parts of the different skewness from two measurements may be attributed to the different calibration of the radiance anisotropy over high cloud scenes.

satellite measurements↗

NASA NTRS2002

Electronic Absorption Spectra of Neutral Perylene (C20H12), Terrylene (C30H16), and Quaterrylene (C40H20) and their Positive and Negative Ions: Ne Matrix-Isolation Spectroscopy and Time Dependent Density Functional Theory Calculations

We present a full experimental and theoretical study of an interesting series of polycyclic aromatic hydrocarbons, the oligorylenes. The absorption spectra of perylene, terrylene and quaterrylene in neutral, cationic and anionic charge states are obtained by matrix-isolation spectroscopy in Ne. The experimental spectra are dominated by a bright state that red shifts with growing molecular size. Excitation energies and state symmetry assignments are supported by calculations using time dependent density functional theory methods. These calculations also provide new insight into the observed trends in oscillator strength and excitation energy for the bright states: the oscillator strength per unit mass of carbon increases along the series.

Halasinski, Thomas M.↗

NASA NTRS1994

A family of models for spherical stellar systems

We describe a one-parameter family of models of stable sperical stellar systems in which the phase-space distribution function depends only on energy. The models have similar density profiles in their outer parts (rho propotional to r(exp -4)) and central power-law density cusps, rho proportional to r(exp 3-eta), 0 less than eta less than or = 3. The family contains the Jaffe (1983) and Hernquist (1990) models as special cases. We evaluate the surface brightness profile, the line-of-sight velocity dispersion profile, and the distribution function, and discuss analogs of King's core-fitting formula for determining mass-to-light ratio. We also generalize the models to a two-parameter family, in which the galaxy contains a central black hole; the second parameter is the mass of the black hole. Our models can be used to estimate the detectability of central black holes and the velocity-dispersion profiles of galaxies that contain central cusps, with or without a central black hole.

Tremaine, Scott↗