SEARCH · Search NASA

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.

SourceResearch connectionFrom yearThrough year

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

At least 361 records · Page 20

All sources NASA NTRS DOE OSTI

NASA NTRS2012

A Determination of the Intergalactic Redshift Dependent UV-Optical-NIR Photon Density Using Deep Galaxy Survey Data and the Gamma-ray Opacity of the Universe

We calculate the intensity and photon spectrum of the intergalactic background light (IBL) as a function of redshift using an approach based on observational data obtained in many different wavelength bands from local to deep galaxy surveys. This allows us to obtain an empirical determination of the IBL and to quantify its observationally based uncertainties. Using our results on the IBL, we then place 68% confidence upper and lower limits on the opacity of the universe to gamma-rays, free of the theoretical assumptions that were needed for past calculations. We compare our results with measurements of the extragalactic background light and upper limits obtained from observations made by the Fermi Gamma-ray Space Telescope.

Stecker, Floyd W.↗

NASA NTRS1972

A double-loop tracking system.

A nonlinear analysis which can be used to assess certain statistical characteristics of double-loop tracking systems is presented. It takes into account the mutual coupling effects of the loops in the system. Two approaches are taken to obtain steady-state probability density functions (pdf's) of the system phase errors. From these pdf's, important system performance statistics, e.g., the phase-error variances, can be calculated, thus illustrating the application and usefulness of the analysis. The analysis is applied to a satellite transponder as an example.

Yuen, J. H.↗

NASA NTRS1978

Anode power in quasisteady magnetoplasmadynamic accelerators

Anode heat flux in a quasi-steady MPD accelerator has been measured directly and locally by thermocouples attached to the inside surface of a shell anode. These measurements show that over a range of arc current from 5.5 to 44 kA, and argon mass flow from 1 to 48 g/s, the fraction of the total arc power deposited in the anode decreases from 50% at 200 kW to 10% at 20 MW. A theoretical model of the anode heat transfer asserts that energy exchange between electrons and heavy particles in the plasma near the anode occurs over distances greater than the anode sheath thickness, and hence the usual anode fall voltage, electron temperature, and work function contributions to the anode heat flux are supplemented by a contribution from the interelectrode potential. Calculations of anode heat flux using the measured current density, plasma potential, and electron temperature in the plasma adjacent to the anode agree with the direct measurements and indicate that the decrease in anode power fraction at higher arc powers can be attributed to the smaller mean free paths in the interelectrode plasma.

Saber, A. J.↗

NASA NTRS1982

A numerical study of the effects of ambipolar diffusion on the collapse of magnetic gas clouds

The gravitational collapse of isothermal, nonrotating magnetic gas clouds have been calculated numerically, including the effects of ambipolar diffusion. The fractional ionization in the clouds is approximated by a power-law function of the gas density, f = K/n to the q-power, where K and q are adjustable parameters. Eleven numerical experiments were run, and the results indicate that the asymptotic character of collapse is determined mainly by the value of q and is largely independent of the other parameters characterizing a cloud (e.g., K, cloud mass). In particular, there is nearly a one-to-one correspondence between q and the slope, x, of the central magnetic field strength-gas density relationship. If q is no more than 0.8, a cloud collapses asymptotically, as though the magnetic field were 'frozen' to the neutral matter. The magnetic field strength at the center of a collapsing cloud is strongly amplified during collapse even for values of q of about 1, despite extremely low values of fractional ionization. A discussion of the theoretical basis for this unexpected behavior is given. Possible implications of our results for the problems of magnetic braking of rotating protostars and star formation in general are also presented.

Black, D. C.↗

NASA NTRS1985

Calculation of plasma properties in ion sources

Simple algebraic equations are developed that can be used to calculate the average primary electron density, the average primary to Maxwellian density ratio, and the average Maxwellian electron temperature in the discharge chamber of a cusped magnetic field ion source. These properties may be calculated as functions of the propellant gas flow rate and the propellant utilization efficiency. Each of the plasma properties calculated using the model agrees well with the corresponding experimental data for both argon and xenon gases over a wide range of propellant flow rates and utilization efficiencies.

Brophy, J. R.↗

NASA NTRS1992

Distant magnetotails of the outer magnetic planets

The distant planetary magnetotails of Jupiter, Saturn, Uranus, and Neptune are assumed to be partially open, hot, long plasma cavities generally in pressure equilibrium with the solar wind. Most of the magnetosheath magnetic field lines drape around the magnetotails. Conservation of momentum density, magnetic field, plasma density, and energy density fluxes are invoked at the tail boundaries to determine the shape of the magnetotails and the variations of plasma and magnetic field characteristics with distance down the magnetotail. Voyager observations are used to initialize calculations in the near-planet portions of each magnetotail. Estimates of magnetotail cross sections, magnetic field strengths, and plasma densities are described as a function of downstream distance. The model accurately predicts properties of the Jovian magnetotail at least as far as Saturn's orbit.

Macek, W. M.↗

NASA NTRS2002

Evaluation of Refractivity Profiles from CHAMP and SAC-C GPS Radio Occultation

The CHAMP and SAC-C missions are the first missions to carry a second-generation 'Blackjack' GPS receiver. One of the new features of this receiver is its ability to sense the lower troposphere closer to the surface than the proof-of-concept GPS/MET 1995 experiment. Since their launch, CHAMP and SAC-C have collected thousands of GPS radio occultations, representing a wealth of measurements available for data assimilation in Numerical Weather Prediction (NWP) models. In order to evaluate the refractivity data derived by JPL from raw radio occultation measurements, we use Data Assimilation Office (DAO) 6-hour forecasts as an independent state of the atmosphere. We compare CHAMP and SAC-C refractivity (processed by JPL) with refractivity calculated from the DAO global fields of temperature, water vapor content and humidity. We will show statistics of the differences as well as Probability Density Functions (PDFs) of the differences. Depending upon availability of AIRS data, we plan to show individual profile comparisons between GPS radio occultation and AIRS retrievals.

Poli, Paul↗

NASA NTRS2002

Evaluation of Refractivity Profiles From Champ and SAC-C GPS Radio Occultation

The CHAMP and SAC-C missions are the first missions to carry a second-generation 'Blackjack' GPS receiver. One of the new features of this receiver is its ability to sense the lower troposphere closer to the surface than the proof-of-concept GPS/MET 1995 experiment. Since their launch, CHAMP and SAC-C have collected thousands of GPS radio occultations, representing a wealth of measurements available for data assimilation in Numerical Weather Prediction (NWP) models. In order to evaluate the refractivity data derived by JPL from raw radio occultation measurements, we use Data Assimilation Office (DAO) shout forecasts as an independent state of the atmosphere. We compare CHAMP and SAC-C refractivity (processed by JPL) with refractivity calculated from the DAO global fields of temperature, water vapor content and humidity. We will show statistics of the differences as well as Probability Density Functions (PDFs) of the differences. Depending upon availability of AIRS data, we plan to show individual profile comparisons between GPS radio occultation and AIRS retrievals.

Poli, Paul↗

NASA NTRS2004

Statistical Comparison and Improvement of Methods for Combining Random and Harmonic Loads

Structures in many environments experience both random and harmonic excitation. A variety of closed-form techniques has been used in the aerospace industry to combine the loads resulting from the two sources. The resulting combined loads are then used to design for both yield ultimate strength and high cycle fatigue capability. This paper examines the cumulative distribution function (CDF) percentiles obtained using each method by integrating the joint probability density function of the sine and random components. A new Microsoft Excel spreadsheet macro that links with the software program Mathematics is then used to calculate the combined value corresponding to any desired percentile along with a curve fit to this value. Another Excel macro is used to calculate the combination using a Monte Carlo simulation. Unlike the traditional techniques, these methods quantify the calculated load value with a Consistent percentile. Using either of the presented methods can be extremely valuable in probabilistic design, which requires a statistical characterization of the loading. Also, since the CDF at high probability levels is very flat, the design value is extremely sensitive to the predetermined percentile; therefore, applying the new techniques can lower the design loading substantially without losing any of the identified structural reliability.

Brown, Andrew M.↗

NASA NTRS2006

Modeling of Interfacial Modification Effects on Thermal Conductivity of Carbon Nanotube Composites

The effect of functionalization of carbon nanotubes on the thermal conductivity of nanocomposites has been studied using a multi-scale modeling approach. These results predict that grafting linear hydrocarbon chains to the surface of a single wall carbon nanotube with covalent chemical bonds should result in a significant increase in the thermal conductivity of these nanocomposites. This is due to the decrease in the interfacial thermal (Kapitza) resistance between the single wall carbon nanotube and the surrounding polymer matrix upon chemical functionalization. The nanocomposites studied here consist of single wall carbon nanotubes in a bulk poly(ethylene vinyl acetate) matrix. The nanotubes are functionalized by end-grafting linear hydrocarbon chains of varying length to the surface of the nanotube. The effect which this functionalization has on the interfacial thermal resistance is studied by molecular dynamics simulation. Interfacial thermal resistance values are calculated for a range of chemical grafting densities and with several chain lengths. These results are subsequently used in an analytical model to predict the resulting effect on the bulk thermal conductivity of the nanocomposite.

Clancy, Thomas C.↗

NASA NTRS1999

Bidirectional Reflectance of Flat, Optically Thick Particulate Layers: An Efficient Radiative Transfer Solution and Applications to Snow and Soil Surfaces

We describe a simple and highly efficient and accurate radiative transfer technique for computing bidirectional reflectance of a macroscopically flat scattering layer composed of nonabsorbing or weakly absorbing, arbitrarily shaped, randomly oriented and randomly distributed particles. The layer is assumed to be homogeneous and optically semi-infinite, and the bidirectional reflection function (BRF) is found by a simple iterative solution of the Ambartsumian's nonlinear integral equation. As an exact Solution of the radiative transfer equation, the reflection function thus obtained fully obeys the fundamental physical laws of energy conservation and reciprocity. Since this technique bypasses the computation of the internal radiation field, it is by far the fastest numerical approach available and can be used as an ideal input for Monte Carlo procedures calculating BRFs of scattering layers with macroscopically rough surfaces. Although the effects of packing density and coherent backscattering are currently neglected, they can also be incorporated. The FORTRAN implementation of the technique is available on the World Wide Web at http://ww,,v.giss.nasa.gov/-crmim/brf.html and can be applied to a wide range of remote sensing, engineering, and biophysical problems. We also examine the potential effect of ice crystal shape on the bidirectional reflectance of flat snow surfaces and the applicability of the Henyey-Greenstein phase function and the 6-Eddington approximation in calculations for soil surfaces.

Mishchenko, Michael I.↗

NASA NTRS2011

Atomic Data and Spectral Line Intensities for NI XVII

Electron impact collision strengths, energy levels, oscillator strengths, and spontaneous radiative decay rates are calculated for Ni XVII. We include in the calculations the 23 lowest configurations, corresponding to 159 fine-structure levels: 3l3l', 3l4l0'' , and 3s5l0''' , with l,l' = s,p,d, l'' = s,p,d, f, and l''' = s,p,d. Collision strengths are calculated at five incident energies for all transitions at varying energies above the threshold of each transition. One additional energy, very close to the threshold of each transition, has also been included. Calculations have been carried out using the Flexible Atomic Code in the distorted wave approximation. Additional calculations have been performed with the University College London suite of codes for comparison. Excitation rate coefficients are calculated as a function of electron temperature by assuming a Maxwellian electron velocity distribution. Using the excitation rate coefficients and the radiative transition rates of the present work, statistical equilibrium equations for level populations are solved at electron densities covering the range of 10(exp 8) - 10(exp 14) / cubic cm and at an electron temperature of logT(sub e)e(K) = 6.5, corresponding to the maximum abundance of Ni XVII. Spectral line intensities are calculated, and their diagnostic relevance is discussed. This dataset will be made available in the next version of the CHIANTI database

Bhatia, A. K.↗

NASA NTRS1973

Theoretical intensity ratios for some Fe XIII coronal lines.

Using cross section values for collisional excitation by protons recently calculated by Landman (1973), theoretical values for the relative intensities of the Fe XIII 10747-, 10798-, and 3388-A lines are determined as functions of electron density. The obtained results are compared with those of Chevalier and Lambert (1969).

Finn, G. D.↗

NASA NTRS1978

Physical conditions in the corona for a bipolar magnetic region

The S-056 X-ray data from Skylab are used to determine quantitative values for the coronal conditions characterizing a new bipolar magnetic region (BMR). In particular, the analysis includes: (1) the time variation of the total soft X-ray flux from the BMR as a function of time; (2) the temporal and spatial variation of the temperature and emission measure; (3) the variation with time of thermal energy density; (4) the (calculated) magnetic-field configuration and magnetic flux density in the corona; and (5) the temporal variation of the magnetic-field energy in the corona. Detailed comparisons are made between the configuration of X-ray features and the magnetic-field topology.

Vorpahl, J. A.↗

NASA NTRS1981

Radiative transfer theory for active remote sensing of a layer of small ellipsoidal scatterers

The radiative transfer theory is applied within the Rayleigh approximation to calculate the backscattering cross section of a layer of randomly positioned and oriented small ellipsoids. The orientation of the ellipsoids is characterized by a probability density function of the Eulerian angles of rotation. The radiative transfer equations are solved by an iterative approach to first order in albedo. In the half space limit the results are identical to those obtained via the approach of Foldy's and distorted Born approximation. Numerical results of the theory are illustrated using parameters encountered in active remote sensing of vegetation layers. A distinctive characteristic is the strong depolarization shown by vertically aligned leaves.

Tsang, L.↗

NASA NTRS1995

Wigner distribution function and entropy of the damped harmonic oscillator within the theory of the open quantum systems

The harmonic oscillator with dissipation is studied within the framework of the Lindblad theory for open quantum systems. By using the Wang-Uhlenbeck method, the Fokker-Planck equation, obtained from the master equation for the density operator, is solved for the Wigner distribution function, subject to either the Gaussian type or the delta-function type of initial conditions. The obtained Wigner functions are two-dimensional Gaussians with different widths. Then a closed expression for the density operator is extracted. The entropy of the system is subsequently calculated and its temporal behavior shows that this quantity relaxes to its equilibrium value.

Isar, Aurelian↗

NASA NTRS1996

Chemistry by Way of Density Functional Theory

In this work we demonstrate that density functional theory (DFT) methods make an important contribution to understanding chemical systems and are an important additional method for the computational chemist. We report calibration calculations obtained with different functionals for the 55 G2 molecules to justify our selection of the B3LYP functional. We show that accurate geometries and vibrational frequencies obtained at the B3LYP level can be combined with traditional methods to simplify the calculation of accurate heats of formation. We illustrate the application of the B3LYP approach to a variety of chemical problems from the vibrational frequencies of polycyclic aromatic hydrocarbons to transition metal systems. We show that the B3LYP method typically performs better than the MP2 method at a significantly lower computational cost. Thus the B3LYP method allows us to extend our studies to much larger systems while maintaining a high degree of accuracy. We show that for transition metal systems, the B3LYP bond energies are typically of sufficient accuracy that they can be used to explain experimental trends and even differentiate between different experimental values. We show that for boron clusters the B3LYP energetics are not as good as for many of the other systems presented, but even in this case the B3LYP approach is able to help understand the experimental trends.

Bauschlicher, Charles W., Jr.↗

NASA NTRS2017

Detection and Interpretation of Long-lived X-Ray Quasi-Periodic Pulsations in the X-Class Solar Flare on 2013 May 14

Quasi-periodic pulsations (QPP) seen in the time derivative of the GOES soft X-ray light curves are analyzed for the X3.2 event on 2013 May 14. The pulsations are apparent for a total of at least two hours from the impulsive phase to well into the decay phase, with a total of 163 distinct pulses evident to the naked eye. A wavelet analysis shows that the characteristic timescale of these pulsations increases systematically from approx. 25 s at 01:10 UT, the time of the GOES peak, to approx. 100 s at 02:00 UT. A second ridge in the wavelet power spectrum, most likely associated with flaring emission from a different active region, shows an increase from approx. 40 s at 01:40 UT to approx. 100 s at 03:10 UT. We assume that the QPP that produced the first ridge result from vertical kink-mode oscillations of the newly formed loops following magnetic reconnection in the coronal current sheet. This allows us to estimate the magnetic field strength as a function of altitude given the density, loop length, and QPP timescale as functions of time determined from the GOES light curves and Ramaty High Energy Solar Spectroscopic Imager (RHESSI) images. The calculated magnetic field strength of the newly formed loops ranges from approx. 500 G at an altitude of 24Mm to a low value of approx. 10 G at 60 Mm, in general agreement with the expected values at these altitudes. Fast sausage-mode oscillations are also discussed and cannot be ruled out as an alternate mechanism for producing the QPP.

Dennis, Brian R.↗