Search NASA⌕ Search

SEARCH · Search NASA

Results for “density functional calculation”

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.

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

At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

Phase Diagram of the Two-Chain Hubbard Model

We have calculated the charge gap and spin gap for the two-chain Hubbard model as a function of the on-site Coulomb interaction and the interchain hopping amplitude. We used the density matrix renormalization group method and developed a method to calculate separately the gaps numerically for the symmetric and antisymmetric modes with respect to the exchange of the chain indices. We have found very different behaviors for the weak and strong interaction cases. Our calculated phase diagram is compared to the one obtained by Balents and Fisher using the weak coupling renormalization group technique.

Park, Youngho↗
NASA NTRS2019

Behavior of Triple Langmuir Probes in Non-Equilibrium Plasmas

A model of current collection in Langmuir probes is used to investigate the effect representative non- equilibrium plasmas under various conditions have on the electron temperature and number density that would be calculated through analysis of the probe collection characteristics. The model uses the distribution function to calculate the charged particle flux to a probe and then, for fixed applied voltages, the current values that satisfy continuity in the probes are determined. The triple probe is not scanned in voltage, so there is no practical way using experimental triple probe data to determine if the plasma is in equilibrium. As a consequence, a triple probe analysis typically relies on the assumption that the plasma is in equilibrium. Proceeding from this point, the numerically-generated non-equilibrium triple probe data are analyzed assuming that the plasma is in equilibrium, with the data compared to the initial distribution function inputs of plasma temperature and number density to determine the effect the non-equilibrium distribution has on plasma measurements. The temperature and number density are both significantly affected when a fraction of the particles in the distribution are shifted from the equilibrium configuration into the non-equilibrium part of the distribution function. For all instances studied, the computed electron temperature and number density are extremely sensitive to small deviations from equilibrium ( ≤ 5% of the plasma shifted into the non-equilibrium function). Shifting more of the plasma into the non-equilibrium distribution beyond this initial level does not produce a significant additional shift in the computed plasma properties.

Polzin, Kurt A.↗
NASA NTRS1976

Observations of interstellar helium with a gas absorption cell - Limits on the bulk velocity of the interstellar medium

Results are reported for observations of solar 584-A flux resonantly scattered by the 1s(2)-1s2p transition of neutral interstellar helium. A photometer equipped with a helium gas-absorption cell and flown aboard a sounding rocket to a peak altitude of 185 km was employed to observe the sky in Perseus. The data reduction procedure is described, including subtraction of the terrestrial atmospheric background, calculation of the solar flux, and reduction of the number density of scatters to a function of phase-space parameters of the local interstellar medium. The ratio of 584-A fluxes observed with the gas cell full and empty is computed and compared with numerical models of the interstellar-helium flow through the solar system. The results show that the bulk speed of the distant interstellar medium with respect to the sun is unlikely to be less than 10 to 15 km/s, at the 2-sigma level. Since this value is inconsistent with results obtained from Lyman-alpha observations, it is suggested that either the total ionization rate for helium is variable or present models of the behavior of the local interstellar medium need further refinement.

Freeman, J.↗
NASA NTRS1976

Interplanetary magnetic field power spectra - Mean field radial or perpendicular to radial

A detailed frequency analysis of Pioneer-6 interplanetary magnetic field data is carried out for 5 to 15 hour periods during which the mean interplanetary field is approximately radial or perpendicular to radial. The reason why these data sets were chosen is that by making the usual assumption that the phase speed of any wave present is much less than the mean solar wind speed, the measured frequency spectra can be interpreted in terms of the wave number parallel or perpendicular to the mean field, without such additional assumptions as isotropy or the dominance of a particular mode and without measurements of velocity and density. The details of the calculation of the magnetic field power spectra, coherencies, and correlation functions are discussed, along with results obtained directly from the data (such as spectra, slopes, anisotropies, and coherencies). The results are interpreted in terms of MHD theory, and are related to work in other areas.

Sari, J. W.↗
NASA NTRS1989

Fluorescent vibration-rotation excitation of cometary C2

The statistical equilibrium equations that determine the population densities of the energy levels in cometary C2 molecules due to fluorescent excitation are examined in detail. The adopted model and molecular parameters are discussed, and a theoretical estimate is made of the two intercombination transition moments. From the theoretical population densities in the various rotational levels, flux ratios and synthetic emission profiles are calculated as functions of the a 3Pi(u) - X 1Sigma(g)+ and the c 3Sigma(u)+ - X 3Sigma(g)+ intercombination transition moments. The influence of each of these two transitions separately on the vibrational and rotational excitation temperatures is investigated. The observed emission spectra of the (0,0) Swan band in Comet Halley are presented and compared to the synthetic profiles.

Gredel, Roland↗
NASA NTRS1990

Local oscillator induced degradation of medium-term stability in passive atomic frequency standards

As the performance of passive atomic frequency standards improves, a new limitation is encountered due to frequency fluctuations in an ancillary local oscillator (L.O.). The effect is due to time variation in the gain of the feedback which compensates L.O. frequency fluctuations. The high performance promised by new microwave and optical trapped ion standards may be severely compromised by this effect. Researchers present an analysis of this performance limitation for the case of sequentially interrogated standards. The time dependence of the sensitivity of the interrogation process to L.O. frequency fluctuations is evaluated for single-pulse and double-pulse Ramsey RF interrogation and for amplitude modulated pulses. The effect of these various time dependencies on performance of the standard is calculated for an L.O. with frequency fluctuations showing a typical 1/f spectral density. A limiting 1/sq. root gamma dependent deviation of frequency fluctuations is calculated as a function of pulse lengths, dead time, and pulse overlap. Researchers also present conceptual and hardware-oriented solutions to this problem which achieve a much more nearly constant sensitivity to L.O. fluctuations. Solutions involve use of double-pulse interrogation; alternate interrogation of multiple traps so that the dead time of one trap can be covered by operation of the other; and the use of double-pulse interrogation for two traps, so that during the time of the RF pulses, the increasing sensitivity of one trap tends to compensate for the decreasing sensitivity of the other. A solution making use of amplified-modulated pulses is also presented which shows nominally zero time variation.

Dick, G. John↗
NASA NTRS2002

Static and Dynamic Effects of Lateral Carrier Diffusion in Semiconductor Lasers

Electron and hole diffusions in the plane of semiconductor quantum wells play an important part in the static and dynamic operations of semiconductor lasers. It is well known that the value of diffusion coefficients affects the threshold pumping current of a semiconductor laser. At the same time, the strength of carrier diffusion process is expected to affect the modulation bandwidth of an AC-modulated laser. It is important not only to investigate the combined DC and AC effects due to carrier diffusion, but also to separate the AC effects from that of the combined effects in order to provide design insights for high speed modulation. In this presentation, we apply a hydrodynamic model developed by the present authors recently from the semiconductor Bloch equations. The model allows microscopic calculation of the lateral carrier diffusion coefficient, which is a nonlinear function of the carrier density and plasma temperature. We first studied combined AC and DC effects of lateral carrier diffusion by studying the bandwidth dependence on diffusion coefficient at a given DC current under small signal modulation. The results show an increase of modulation bandwidth with decrease in the diffusion coefficient. We simultaneously studied the effects of nonlinearity in the diffusion coefficient. To clearly identify how much of the bandwidth increase is a result of decrease in the threshold pumping current for smaller diffusion coefficient, thus an effective increase of DC pumping, we study the bandwidth dependence on diffusion coefficient at a given relative pumping. A detailed comparison of the two cases will be presented.

Li, Jian-Zhong↗
NASA NTRS2016

Operational Implementation of a Pc Uncertainty Construct for Conjunction Assessment Risk Analysis

Earlier this year the NASA Conjunction Assessment and Risk Analysis (CARA) project presented the theoretical and algorithmic aspects of a method to include the uncertainties in the calculation inputs when computing the probability of collision (Pc) between two space objects, principally uncertainties in the covariances and the hard-body radius. The output of this calculation approach is to produce rather than a single Pc value an entire probability density function that will represent the range of possible Pc values given the uncertainties in the inputs and bring CA risk analysis methodologies more in line with modern risk management theory. The present study provides results from the exercise of this method against an extended dataset of satellite conjunctions in order to determine the effect of its use on the evaluation of conjunction assessment (CA) event risk posture. The effects are found to be considerable: a good number of events are downgraded from or upgraded to a serious risk designation on the basis of consideration of the Pc uncertainty. The findings counsel the integration of the developed methods into NASA CA operations.

assessment↗
NASA NTRS2015

Energy and Spectroscopic Characterization of the Isomers of C4H3-, C6H3-, and C6H5-

Organic and inorganic molecules, neutral and ions have been observed in the interstellar medium. A few anions of organic molecules have also been observed recently. The Cassini spacecraft in the upper atmosphere of Titan has observed anions of large organic molecules. In this project we have studied the physical and spectroscopic properties of C4H3-, C6H3-, and C6H5-. We have optimized the geometrical structures of all low-lying isomers of the anions, calculated rotational, and harmonic vibrational frequencies of the anions mentioned above using the B3LYP density functional along with the augmented correlation consistent polar valence triple zeta (aug-cc-pVTZ) basis set. We have found many low-lying isomers on the potential energy surface of these anions.

Energy↗
NASA NTRS2004

Estimating Basic Preliminary Design Performances of Aerospace Vehicles

Aerodynamics and Performance Estimation Toolset is a collection of four software programs for rapidly estimating the preliminary design performance of aerospace vehicles represented by doing simplified calculations based on ballistic trajectories, the ideal rocket equation, and supersonic wedges through standard atmosphere. The program consists of a set of Microsoft Excel worksheet subprograms. The input and output data are presented in a user-friendly format, and calculations are performed rapidly enough that the user can iterate among different trajectories and/or shapes to perform "what-if" studies. Estimates that can be computed by these programs include: 1. Ballistic trajectories as a function of departure angles, initial velocities, initial positions, and target altitudes; assuming point masses and no atmosphere. The program plots the trajectory in two-dimensions and outputs the position, pitch, and velocity along the trajectory. 2. The "Rocket Equation" program calculates and plots the trade space for a vehicle s propellant mass fraction over a range of specific impulse and mission velocity values, propellant mass fractions as functions of specific impulses and velocities. 3. "Standard Atmosphere" will estimate the temperature, speed of sound, pressure, and air density as a function of altitude in a standard atmosphere, properties of a standard atmosphere as functions of altitude. 4. "Supersonic Wedges" will calculate the free-stream, normal-shock, oblique-shock, and isentropic flow properties for a wedge-shaped body flying supersonically through a standard atmosphere. It will also calculate the maximum angle for which a shock remains attached, and the minimum Mach number for which a shock becomes attached, all as functions of the wedge angle, altitude, and Mach number.

Luz, Paul L.↗
NASA NTRS1984

Electron-positron pair equilibrium in strongly magnetized plasmas

Steady states of thermal electron-positron pair plasmas at mildly relativistic temperatures and in strong magnetic fields are investigated. The pair density in steady-state equilibrium, where pair production balances annihilation, is found as a function of temperature, magnetic field strength and source size, by a numerical calculation which includes pair production attenuation and Compton scattering of the photons. It is found that there is a maximum pair density for each value of temperature and field strength, and also a source size above which optically thin equilibrium states do not exist.

Harding, A. K.↗
NASA NTRS1993

Evidence for day-to-night ion transport at low solar activity in the Venus pre-dawn ionosphere

Periapsis of the Pioneer Venus (PV) spacecraft dropped below 180 km on August 28, 1992 near midnight, and 42 orbits of low altitude data at moderately low solar activity in the pre-dawn sector were obtained before contact was lost to the spacecraft in October, 1992. Through a combination of analysis of data from the PV orbiter ion mass spectrometer (OIMS) and modeling, we consider here what can be learned about the relative importance of plasma transport from the dayside and electron precipitation in maintaining the nightside ionosphere during the re-entry period. In particular, we examine here the atomic ion density profiles. We compute the average peak density of O(+) as a function of solar zenith angle and determine what fluxes of atomic ions or precipitating electrons would be necessary to produce those values. We then compare model calculations of the ion densities to those observed during the re-entry period. We find that the low solar activity nightside ionosphere shows evidence of significant day-to-night plasma transport.

Brannon, J. F.↗
NASA NTRS1993

Evidence for Day-to-Night Ion Transport at Low Solar Activity in the Venus Pre-Dawn Ionosphere

Periapsis of the Pioneer Venus spacecraft 2 dropped below 180 km on August 28, 1992 near midnight, and 42 orbits of low altitude data at moderately low solar activity in the pre-dawn sector were obtained before contact was lost to the spacecraft in October, 1992. Through a combination of analysis of data from the PV orbiter ion mass spectrometer (OIMS) and modeling, we consider here what can be learned about the relative importance of plasma transport from the dayside and electron precipitation in maintaining the nightside ionosphere during the re-entry period. In particular, we examine here the atomic ion density profiles. We compute the average peak density of O(+) as a function of solar zenith angle and determine what fluxes of atomic ions or precipitating electrons would he necessary to produce those values. We then compare model calculations of the ion densities to those observed during the re-entry period. We find that the low solar activity nightside ionosphere shows evidence of significant day-to-night plasma transport.

Brannon, J. F.↗
NASA NTRS1993

Evidence for Day-to-Night Ion Transport at Low Solar Activity in the Venus Pre-Dawn Ionosphere

Periapsis of the Pioneer Venus spacecraft dropped below 180 km on August 28, 1992 near midnight, and 42 orbits of low altitude data at moderately low solar activity in the pre-dawn sector were obtained before contact was lost to the spacecraft in October, 1992. Through a combination of analysis of data from the PV orbiter ion mass spectrometer (OIMS) and modeling, we consider here what can be learned about the relative importance of plasma transport from the dayside and electron precipitation in maintaining the nightside ionosphere during the re-entry period. In particular, we examine here the atomic ion density profiles. We compute the average peak density of O(+) as a function of solar zenith angle and determine what fluxes of atomic ions or precipitating electrons would be necessary to produce those values. We then compare model calculations of the ion densities to those observed during the re-entry period. We find that the low solar activity nightside ionosphere shows evidence of significant day-to-night plasma transport.

Brannon, J. F.↗
NASA NTRS1975

A study of electron density profiles in relation to ionization sources and ground-based radio wave absorption measurements, part 2

The D-region ion production functions are used to calculate the relationship between radio wave absorption and the flux level of X-rays in the 1-8A wavelength band. In order to bring this calculation into agreement with the empirically established relationship, it was found necessary to reduce by, a factor of about 5, the Meira nitric oxide densities below 90 km.

Gnanalingam, S.↗
NASA NTRS1974

Effect of inelastic electron-atom collisions on the Balmer decrement

Calculation of the Balmer decrement in radiatively ionized hydrogen gas as a function of temperature and density, taking into account the effect of electron-atom collisions. It is found that once the electron density exceeds 10 to the 10th power per cu cm significant deviations from the normal radiative recombination decrement begin to occur. Implications of these results for the physical conditions in the line-emitting region of the Seyfert galaxy NGC 4151 are discussed briefly.

Adams, W. M.↗
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.↗