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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
NASA NTRS1971

Thermodynamic properties of hydrogen-helium plasmas

The thermodynamic properties of an atomic hydrogen-helium plasma are calculated and tabulated for temperatures from 10,000 to 100,000 K as a function of the mass fraction ratio of atomic hydrogen. The tabulation is for densities from 10 to the minus 10th power to 10 to the minus 6th power gm/cu cm and for hydrogen mass fraction ratios of 0, 0.333, 0.600, 0.800, and 1.0, which correspond to pure helium, 50 percent hydrogen per unit volume, 75 percent hydrogen per unit volume, 89 percent hydrogen per unit volume, and pure hydrogen plasmas, respectively. From an appended computer program, calculations can be made at other densities and mass fractions. The program output agrees well with previous thermodynamic property calculations for limiting cases of pure hydrogen and pure helium plasmas.

Nelson, H. F.↗
NASA NTRS2018

Creating a Multifunctional Composite Stator Slot Material System to Enable High Power Density Electric Machines for Electrified Aircraft Applications

Increasing the power density and efficiency of electric machines (motors and generators) is integral to bringing Electrified Aircraft (EA) to commercial realization. However, power density and efficiency are not qualities that can be developed independently. At the heart of any electric machine are the conductors (usually copper) that carry current and generate magnetic fields. Increased power density means increased current density and increased joule heating in a smaller volume. To increase efficiency at the wire level means minimizing electrical resistance and hence power lost to joule heating. There are fundamental challenges with concomitantly increasing both power density and efficiency since the copper resistivity is very temperature sensitive at common electric machine operating conditions. Simple calculations of the linear increase in resistivity of copper as a function of temperature, reveals that a one degree Celsius increase in temperature results in a 0.39% decrease in efficiency. Conversely, a 20 degree Celsius decrease in copper temperature produces a 7.8% increase in efficiency. Therefore, improved thermal management concepts for electric machine building blocks such as stator winding are a priority for improving efficiency and power density. This paper proposing changing the view of component materials in the stator slots from individual components with singular functionality to a composite system where the components take on a multifunctional roles. In the composite framework, achievable material development goals are defined that together have maximum system impact on the thermal environment inside of high power density electric machines for aerospace applications.

thermal management↗
NASA NTRS2021

Thermodynamics of the Lu2O3 – SiO2 system and comparison to other Rare Earth Silicates

Environmental barrier coatings are necessary to protect SiC based ceramics and composites from water vapor degradation in harsh engine environments. Currently, rare earth (RE) silicates are the most promising systems to protect SiC based ceramics and composites. This protection is largely based on reduced silica activity in these rare earth silicates which results in a lowered reactivity with water vapor. To that end, previous Knudsen effusion mass spectrometry (KEMS) studies have explored RE = Yb, Y silicates to measure the reduced silica activity and subsequent water vapor reactivity. Similarly, this work employs the KEMS technique to measure the SiO(g) vapor pressure in Lu containing RE silicates to calculate the activity of silica within the monosilicate [log(a(SiO2)) = -2351.1*1/T-1.6731] and the disilicate (log(a(SiO2)) = -4884.0*1/T + 2.2208) as a function of temperature. The enthalpies of formation for Lu monosilicate from the oxides and the elements were calculated to be -45±3 kJ/mol at 1550 K and -2831.1±12 kJ/mol at 298 K, respectively. The measured enthalpy of formation and those found in literature are compared to modeled values from density functional theory and those estimated using electronegativity.

Knudesen Effusion Mass Spectrometry↗
NASA NTRS1981

Galactic X-ray emission from pulsars

The contribution of pulsars to the gamma-ray flux from the galactic plane is examined using data from the most recent pulsar surveys. It is assumed that pulsar gamma-rays are produced by curvature radiation from relativistic particles above the polar cap and attenuated by pair production in the strong magnetic and electric fields. Assuming that all pulsars produce gamma-rays in this way, their luminosities can be predicted as a function of period and magnetic field strength. Using the distribution of pulsars in the galaxy as determined from data on 328 pulsars detected in three surveys, the local gamma-ray production spectrum, the longitude profile, and the latitude profile of pulsar gamma-ray flux are calculated. The largest sources of uncertainty in the size of the pulsar contribution are the value of the mean interstellar electron density, the turnover in the pulsar radio luminosity function, and the average pulsar magnetic field strength. A present estimate is that pulsars contribute from 15 to 20 % of the total flux of gamma-rays from the galactic plane.

Harding, A. K.↗
NASA NTRS1973

Measurement of beam divergence of 30-centimeter dished grids

The beam divergence of a 30-centimeter diameter thruster with dished grids was calculated from current densities measured with a probe rake containing seventeen planar molybdenum probes. The measured data were analyzed as a function of a number of parameters. The most sensitive parameters were the amount of compensation of the accelerator grid and the ratio of net to total accelerating voltage. The thrust losses were reduced by over 5 percent with the use of compensated grids alone, and by variation of other parameters the overall thrust losses due to beam divergence were reduced to less than 2 percent.

Danilowicz, R. L.↗
NASA NTRS1973

Measurement of beam divergence of 30-centimeter dished grids

The beam divergence of a 30-centimeter diameter thrustor with dished grids was calculated from current densities measured with a probe rake containing seventeen planar molybdenum probes. The measured data were analyzed as a function of a number of parameters. The most sensitive parameters were the amount of compensation of the accelerator grid and the ratio of net to total accelerating voltage. The thrust losses were reduced by over 5 percent with the use of compensated grids alone, and by variation of other parameters the overall thrust losses due to beam divergence were reduced to less than 2 percent.

Danilowicz, R. L.↗
NASA NTRS1973

Cyclotron resonance wave amplification in the magnetosphere and energetic particle stability

Detailed electron distribution measurements in the outer magnetosphere now available indicate that the energetic electron anisotropy may be very energy dependent, there being positive anisotropies near the magnetic equator for low-energy particles and negative anisotropies in this region for high-energy particles. Previous wave growth calculations assuming the energetic particle anisotropy to be independent of energy are inaccurate at high energies. The net one-hop whistler mode wave amplification is calculated as a function of frequency for a measured electron distribution at L = 7 for a number of assumed equatorial plasma densities. It is found that an increase in cold plasma density results in a change from a net wave damping to significant wave amplification.

Lucas, C.↗
NASA NTRS1982

The kinetic chemistry of dense interstellar clouds

A model of the time-dependent chemistry of dense interstellar clouds is formulated to study the dominant chemical processes in carbon and oxygen isotope fractionation, the formation of nitrogen-containing molecules, and the evolution of product molecules as a function of cloud density and temperature. The abundances of the dominant isotopes of the carbon- and oxygen-bearing molecules are calculated. The chemical abundances are found to be quite sensitive to electron concentration since the electron concentration determines the ratio of H3(+) to He(+), and the electron density is strongly influenced by the metals abundance. For typical metal abundances and for H2 cloud density not less than 10,000 molecules/cu cm, nearly all carbon exists as CO at late cloud ages. At high cloud density, many aspects of the chemistry are strongly time dependent. Finally, model calculations agree well with abundances deduced from observations of molecular line emission in cold dense clouds.

Graedel, T. E.↗
NASA NTRS1999

Charge and Spin Dynamics of the Hubbard Chains

We calculate the local correlation functions of charge and spin for the one-chain and two-chain Hubbard model using density matrix renormalization group method and the recursion technique. Keeping only finite number of states we get good accuracy for the low energy excitations. We study the charge and spin gaps, bandwidths and weights of the spectra for various values of the on-site Coulomb interaction U and the electron filling. In the low energy part, the local correlation functions are different for the charge and spin. The bandwidths are proportional to t for the charge and J for the spin respectively.

Park, Youngho↗
NASA NTRS2016

Canonical Statistical Model for Maximum Expected Immission of Wire Conductor in an Aperture Enclosure

Prediction of the maximum expected electromagnetic pick-up of conductors inside a realistic shielding enclosure is an important canonical problem for system-level EMC design of space craft, launch vehicles, aircraft and automobiles. This paper introduces a simple statistical power balance model for prediction of the maximum expected current in a wire conductor inside an aperture enclosure. It calculates both the statistical mean and variance of the immission from the physical design parameters of the problem. Familiar probability density functions can then be used to predict the maximum expected immission for deign purposes. The statistical power balance model requires minimal EMC design information and solves orders of magnitude faster than existing numerical models, making it ultimately viable for scaled-up, full system-level modeling. Both experimental test results and full wave simulation results are used to validate the foundational model.

Computational electromagnetics↗
NASA NTRS1973

Wall boundary equations with slip and catalysis for multicomponent, nonequilibrium gas flows

Boundary equations obtained for a low Reynolds number, high enthalpy gas flow in regions of velocity slip and temperature jump are presented. The formulation treats, through a first-order distribution function used to include multicomponent diffusion, a multicomponent gas mixture that may be in nonequilibrium with finite-rate catalytic recombination occurring on the wall. In the boundary equations, which are obtained for use in flow-field calculations applicable to low-density flow regimes, a simplified gas/wall interaction is assumed wherein individual atoms or molecules either reflect specularly off the wall or stick and are fully accommodated. Fluxes in terms of evaluated integrals over the distribution function and integrals necessary for determining fluxes are given.

Scott, C. D.↗
NASA NTRS1981

Power spectrum of small-scale density irregularities in the interstellar medium

Observations of the interstellar scintillation of radiation from 17 pulsars are reported which are used to place limits on the power spectrum of small-scale electron density irregularities in the interstellar medium. Measurements made at 340, 408, and 450 MHz in the dispersion measure range 3-57/cu cm pc of the time-dependent radio frequency spectrum of interstellar scintillations were analyzed to determine the scintillation index and a scintillation frequency-correlation scale based on the autocorrelation function in radio frequency of the fluctuations in scintillation. The dispersion-measure dependence of the scintillation frequency correlation scale is found to be consistent with both Gaussian model interstellar medium spectra and power-law spectra with indices between 3.0 and 4, while the radio-frequency scaling of the frequency correlation scale is consistent with power law indices between 2.8 and 3.9. However comparison of the shape of the radio-frequency autocorrelation function with model calculations indicates power law models with indices greater than 3.6 are possible. Data are also consistent with a local three-dimensional density spectrum at a wave number of 10 to the -9th/m of 3 x 10 to the 28th to 3 x 10 to the 29th/cu m.

Armstrong, J. W.↗
NASA NTRS1972

Spectral reflectance and emittance of Apollo 11 and 12 lunar material.

The thermal radiation properties of Apollo 11 and 12 fines (soils) are reviewed and presented as a function of wavelength, angle of illumination, and bulk density. The spectral directional reflectance is presented for wavelengths from 0.6 to 2 microns and for angles of illumination of 10, 20, 30, 45, and 60 deg. The normal emittance is presented for wavelengths from 2.5 to 14.5 microns. The solar albedo and total normal emittance as a function of temperature were calculated from the spectral values. The solar albedo for Apollo 11 fines is 0.099 whereas for Apollo 12 fines is approximately 0.119 for angles of illumination of 10 deg and a density of 1600 kg cu m.

Birkebak, R. C.↗
NASA NTRS2010

Optical Imaging and Radiometric Modeling and Simulation

OPTOOL software is a general-purpose optical systems analysis tool that was developed to offer a solution to problems associated with computational programs written for the James Webb Space Telescope optical system. It integrates existing routines into coherent processes, and provides a structure with reusable capabilities that allow additional processes to be quickly developed and integrated. It has an extensive graphical user interface, which makes the tool more intuitive and friendly. OPTOOL is implemented using MATLAB with a Fourier optics-based approach for point spread function (PSF) calculations. It features parametric and Monte Carlo simulation capabilities, and uses a direct integration calculation to permit high spatial sampling of the PSF. Exit pupil optical path difference (OPD) maps can be generated using combinations of Zernike polynomials or shaped power spectral densities. The graphical user interface allows rapid creation of arbitrary pupil geometries, and entry of all other modeling parameters to support basic imaging and radiometric analyses. OPTOOL provides the capability to generate wavefront-error (WFE) maps for arbitrary grid sizes. These maps are 2D arrays containing digital sampled versions of functions ranging from Zernike polynomials to combination of sinusoidal wave functions in 2D, to functions generated from a spatial frequency power spectral distribution (PSD). It also can generate optical transfer functions (OTFs), which are incorporated into the PSF calculation. The user can specify radiometrics for the target and sky background, and key performance parameters for the instrument s focal plane array (FPA). This radiometric and detector model setup is fairly extensive, and includes parameters such as zodiacal background, thermal emission noise, read noise, and dark current. The setup also includes target spectral energy distribution as a function of wavelength for polychromatic sources, detector pixel size, and the FPA s charge diffusion modulation transfer function (MTF).

Ha, Kong Q.↗
NASA NTRS1977

The analysis and interpretation of solar X-ray photographs

The paper examines methods of analyzing and interpreting solar X-ray photographs obtained by soft X-ray telescopes such as those used during the Skylab mission, to obtain information on the physical conditions that give rise to coronal X-ray emitting features revealed by inspection or microdensitometry of the X-ray photographs. First, the differential emission measure function is defined. By choosing models for this function and calculating the integral for the irradiance at the film for each filter, one calculates the effective temperature and emission measure. This method gives correct results only when applied to isothermal regions. For heterothermal regions, a modeling approach which predicts the run of temperature and density, and thus the form of the differential measure function, is used.

Underwood, J. H.↗
NASA NTRS1986

Rarefied aerodynamics and upper atmosphere density from multiple orbiter flight measurements

Flight data from six flights of the experimental High Resolution Accelerometer Package (HIRAP), a micro-g accelerometer system, have been analyzed to produce rarefied flow aerodynamic coefficients of the Orbiter and freestream density in the altitude range from 60 km to 160 km. The direct measurements of the lift to drag ratio (L/D) are used to obtain individual normalized body-axis force coefficients in a least-squares regression scheme. An aerodynamics model based on an exponential function of Knudsen number is used for the individual coefficients. The calculated L/D from the flight determined coefficients agree with the multiple flight data measurements to within about 5 percent. Simultaneously, an upper altitude density variation is also obtained from the data. Density altitude profiles exhibit a wave feature on all flights. The wave has an amplitude of about + or - 25 percent relative to the 1962 Standard atmosphere model.

Buck, G. M.↗
NASA NTRS1977

A second-order closure analysis of turbulent diffusion flames

A complete second-order closure computer program for the investigation of compressible, turbulent, reacting shear layers was developed. The equations for the means and the second order correlations were derived from the time-averaged Navier-Stokes equations and contain third order and higher order correlations, which have to be modeled in terms of the lower-order correlations to close the system of equations. In addition to fluid mechanical turbulence models and parameters used in previous studies of a variety of incompressible and compressible shear flows, a number of additional scalar correlations were modeled for chemically reacting flows, and a typical eddy model developed for the joint probability density function for all the scalars. The program which is capable of handling multi-species, multistep chemical reactions, was used to calculate nonreacting and reacting flows in a hydrogen-air diffusion flame.

Varma, A. K.↗
NASA NTRS1979

Physical models of Comet Halley based upon qualitative data from the 1910 apparition

A semi-empirical theory was developed, tying the hydrogen production rate of a comet to its visual light curve. Two unknown constants, which are essentially the efficiencies of these two processes, are derived from the comets for which quantitative data exist. This theory has been applied to P/Halley, using the light curve of Yeomans, which was derived from the original 1910 observations, with aperture corrections applied. Given the hydrogen production rate, it is assumed that N(H20) = 0.5 N(H) and that there is 0.2 N(H20) of other species. From several converging lines of evidence the mass of dust is taken as half the mass of gas. The Sekanina-Miller distribution function of particle size is used. Particle velocities are calculated using Delsemmes version of the Probstein theory. From these, near nucleus dust density, flux, etc. are calculated. Dust envelope sizes are calculated from the old mechanical theory of tails. Extreme models are calculated from the old mechanical theory of tails. Extreme models are also furnished based upon a "sum-of-negative-tolerance" approach.

Newburn, R. L.↗