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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
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.↗
NASA NTRSDate not supplied

Probing the Sun with Imaging Spectrographs

EUV and X-ray images of the Sun have revolutionized our understanding of our closest star. With them, we can probe the morphology and temperature structure of the solar atmosphere and see how they evolve as a function of space and time. However, image data cannot be used to determine line-of-sight velocities, abundances, or densities. This information is required to calculate the energy budget of eruptive events, provide boundary conditions for global solar models, and explore fundamental processes occurring in the solar atmosphere. For those diagnostics, we require spectroscopy. Because the structures on the Sun are extended sources, most modern-day spectrographs observe the Sun through long narrow slits. Two-dimensional, spectrally pure solar images with velocity, abundance, and density information are built up by stepping the slit over regions of interest. This mode of operation implies that two-dimensional information is highly limited by cadence and the temporal evolution and spatial structure of these parameters can never be truly separated. Both spatial and spectral information can be obtained in a single snapshot with slitless spectrographs, which were often used in the 1950-1970s, but were abandoned due to the difficulty of unfolding the overlapping spatial and spectral information. Thanks to advances in computer processing speeds and machine learning algorithms, there have been several techniques developed to complete the spatial/spectral unfolding, unlocking the full capability of slitless spectrographs for solar observations. The goal of this talk is to give a broad overview of the capability of such instruments and demonstrate their usefulness in the next decade of solar observatories and beyond.

Amy Winebarger↗
NASA NTRSDate not supplied

Probing the Sun with Imaging Spectrographs

EUV and X-ray images of the Sun have revolutionized our understanding of our closest star. With them, we can probe the morphology and temperature structure of the solar atmosphere and see how they evolve as a function of space and time. However, image data cannot be used to determine line-of-sight velocities, abundances, or densities. This information is required to calculate the energy budget of eruptive events, provide boundary conditions for global solar models, and explore fundamental processes occurring in the solar atmosphere. For those diagnostics, we require spectroscopy. Because the structures on the Sun are extended sources, most modern-day spectrometers observe the Sun through long narrow slits. Two-dimensional, spectrally pure solar images with velocity, abundance, and density information are built up by stepping the slit over regions of interest. This method implies that two-dimensional information is highly limited by cadence and the temporal evolution and spatial structure of these parameters can never be truly separated. Both spatial and spectral information can be obtained in a single snapshot with slitless spectrometers, which were often used in the 1950-1970s, but were abandoned due to the difficulty of unfolding the overlapping spatial and spectral information. Thanks to advances in computer processing speeds and machine learning algorithms, there have been several techniques developed to complete the spatial/spectral unfolding, unlocking the full capability of slitless spectrometers for solar observations. The goal of this talk is to give an overview of the capability of such instruments, including recent results from a sounding rocket flight, and demonstrate their usefulness in the next decade of solar observatories and beyond.

Amy Winebarger↗
NASA NTRSDate not supplied

Probing the Sun with Imaging Spectrographs

EUV and X-ray images of the Sun have revolutionized our understanding of our closest star. With them, we can probe the morphology and temperature structure of the solar atmosphere and see how they evolve as a function of space and time. However, image data cannot be used to determine line-of-sight velocities, abundances, or densities. This information is required to calculate the energy budget of eruptive events, provide boundary conditions for global solar models, and explore fundamental processes occurring in the solar atmosphere. For those diagnostics, we require spectroscopy. Because the structures on the Sun are extended sources, most modern-day spectrometers observe the Sun through long narrow slits. Two-dimensional, spectrally pure solar images with velocity, abundance, and density information are built up by stepping the slit over regions of interest. This method implies that two-dimensional information is highly limited by cadence and the temporal evolution and spatial structure of these parameters can never be truly separated. Both spatial and spectral information can be obtained in a single snapshot with slitless spectrometers, which were often used in the 1950-1970s, but were abandoned due to the difficulty of unfolding the overlapping spatial and spectral information. Thanks to advances in computer processing speeds and machine learning algorithms, there have been several techniques developed to complete the spatial/spectral unfolding, unlocking the full capability of slitless spectrometers for solar observations. The goal of this talk is to give an overview of the capability of such instruments, including recent results from a sounding rocket flight, and demonstrate their usefulness in the next decade of solar observatories and beyond.

Amy Winebarger↗
NASA NTRSDate not supplied

Probing the Sun with Imaging Spectrographs

EUV and X-ray images of the Sun have revolutionized our understanding of our closest star. With them, we can probe the structure of the solar atmosphere and see how they evolve as a function of space and time. However, image data cannot be used to determine line-of-sight velocities, abundances, or densities. This information is required to calculate the energy budget of eruptive events, provide boundary conditions for global solar models, and explore fundamental processes occurring in the solar atmosphere. For those diagnostics, we require spectroscopy. Because the structures on the Sun are extended sources, most modern-day spectrometers observe the Sun through long narrow slits. Two-dimensional, spectrally pure solar images with velocity, abundance, and density information are built up by stepping the slit over regions of interest. This method implies that two-dimensional information is highly limited by cadence and the temporal evolution and spatial structure of these parameters can never be truly separated. Both spatial and spectral information can be obtained in a single snapshot with slitless spectrometers, which were often used in the 1950-1970s, but were abandoned due to the difficulty of unfolding the overlapping spatial and spectral information. Thanks to advances in computer processing speeds and machine learning algorithms, there have been several techniques developed to complete the spatial/spectral unfolding, unlocking the full capability of slitless spectrometers for solar observations. The goal of this talk is to give an overview of the capability of such instruments and demonstrate their usefulness in the next decade of solar observatories and beyond.

Amy Winebarger↗
NASA NTRS1975

Effect of small ionospheric irregularities on radio wave absorption

The ionospheric absorption of a radio wave caused by small-scale irregularities with a gaussian autocorrelation function is calculated for various values of the linear scale height, the radio frequency, the scale size of the irregularities, and the mean-square fractional electron density fluctuations. The absorption is due to scattering of the radio wave into plasma oscillations by the irregularities. It is concluded that the absorption due to such irregularities with a mean-square fractional electron density deviation greater than about 0.000001 exceeds the normal collisional height-integrated absorption. Absorption of this type could play a significant part in heating experiments or in an ionosphere containing naturally occurring irregularities.

Chen, H. C.↗
NASA NTRS1976

Distribution of E/N and N/e/ in a cross-flow electric discharge laser

Measurements have been conducted of the effect of the convection of ions and electrons on the discharge characteristics in a large scale laser. The results are presented for one particular distribution of ballast resistance. Values of electric field, current density, input power density, ratio of electric field to neutral gas density (E/N), and electron number density were calculated on the basis of measurements of the discharge properties. In a number of graphs, the E/N ratio, current density, power density, and electron density are plotted as a function of row number (downstream position) with total discharge current and gas velocity as parameters. From the dependence of the current distribution on the total current, it appears that the electron production in the first two rows significantly affects the current flowing in the succeeding rows.

Dunning, J. W., Jr.↗
NASA NTRS1983

Adaptive grid relocation algorithms for transonic full potential calculations using one-dimensional or two-dimensional diffusion equation

The effect of solution-adaptive grids using an interpolative grid relocation algorithm on two-dimensional transonic full potential flow calculations is studied with extensions to three dimensions in mind. One-dimensional or two-dimensional diffusion equation is solved to obtain the grid density control function for generating adaptive grids. The results of flow solution for NACA-0012 and Gates-Leajet airfoils show a significant improvement of accuracy in the CP distributions. However, further studies are recommended on the questions (1) what information from the initial flow solution should be passed on to the solution-adaptive grid generation scheme, and (2) how to optimize the accuracy of the solution through the use of adaptive grids.

Nakamura, S.↗
NASA NTRS1989

Dynamical behavior of surface tension on rotating fluids in low and microgravity environments

Consideration is given to the time-dependent evolutions of the free surface profile (bubble shapes) of a cylindrical container, partially filled with a Newtonian fluid of constant density, rotating about its axis of symmetry in low and microgravity environments. The dynamics of the bubble shapes are calculated for four cases: linear time-dependent functions of spin-up and spin-down in low and microgravity, linear time-dependent functions of increasing and decreasing gravity at high and low rotating cylinder speeds, time-dependent step functions of spin-up and spin-down in low gravity, and sinusoidal function oscillation of the gravity environment in high and low rotating cylinder speeds. It is shown that the computer algorithms developed by Hung et al. (1988) may be used to simulate the profile of time-dependent bubble shapes under variations of centrifugal, capillary, and gravity forces.

Hung, R. J.↗
NASA NTRS1996

Reliability, Risk and Cost Trade-Offs for Composite Designs

Risk and cost trade-offs have been simulated using a probabilistic method. The probabilistic method accounts for all naturally-occurring uncertainties including those in constituent material properties, fabrication variables, structure geometry and loading conditions. The probability density function of first buckling load for a set of uncertain variables is computed. The probabilistic sensitivity factors of uncertain variables to the first buckling load is calculated. The reliability-based cost for a composite fuselage panel is defined and minimized with respect to requisite design parameters. The optimization is achieved by solving a system of nonlinear algebraic equations whose coefficients are functions of probabilistic sensitivity factors. With optimum design parameters such as the mean and coefficient of variation (representing range of scatter) of uncertain variables, the most efficient and economical manufacturing procedure can be selected. In this paper, optimum values of the requisite design parameters for a predetermined cost due to failure occurrence are computationally determined. The results for the fuselage panel analysis show that the higher the cost due to failure occurrence, the smaller the optimum coefficient of variation of fiber modulus (design parameter) in longitudinal direction.

Shiao, Michael C.↗
NASA NTRS2021

Sulfur Molecules in Space by X-rays: A Computational Study

X-ray astronomy lacks high resolution spectra of interstellar dust analogues and molecules, severely hampering interstellar medium studies based on upcoming X-ray missions. Various theoretical approaches may be used to address this problem, but they must first be shown to reproduce reliable spectra compared to the experiment. In this work, we calculate the sulfur Kedge X-ray absorption spectra of H2S, SO2, and OCS, whose spectra are already known from X-ray experiments and predict the X-ray spectrum of CS, which as far as we are aware has not been measured, thereby hampering its detection by X-ray telescopes. We chose these four molecules as the astrochemistry of sulfur is an unsolved problem and as the four molecules are already known to exist in space. We consider three types of methods for modeling the X-ray spectra: more accurate calculations with the algebraic-diagrammatic construction (ADC) and the CC2, CCSD, and CC3coupled cluster (CC) approaches as well as more affordable ones with transition potential density functional theory (TP-DFT). A comparison of our computational results to previously reported experimental spectra shows that the core−valence separation (CVS)approaches CVS-ADC(2)-x and CVS-CC3 generally yield a good qualitative level of agreement with the experiment, suggesting that they can be used for interpreting measured spectra, while the TP-DFT method is not reliable for these molecules. However, quantitative agreement with the experiment is still outside the reach of the computational methods studied in this work.

Goranka Bilalbegovic↗
NASA NTRS2012

Use of Fluka to Create Dose Calculations

Monte Carlo codes provide an effective means of modeling three dimensional radiation transport; however, their use is both time- and resource-intensive. The creation of a lookup table or parameterization from Monte Carlo simulation allows users to perform calculations with Monte Carlo results without replicating lengthy calculations. FLUKA Monte Carlo transport code was used to develop lookup tables and parameterizations for data resulting from the penetration of layers of aluminum, polyethylene, and water with areal densities ranging from 0 to 100 g/cm^2. Heavy charged ion radiation including ions from Z=1 to Z=26 and from 0.1 to 10 GeV/nucleon were simulated. Dose, dose equivalent, and fluence as a function of particle identity, energy, and scattering angle were examined at various depths. Calculations were compared against well-known results and against the results of other deterministic and Monte Carlo codes. Results will be presented.

Lee, Kerry T.↗
NASA NTRS1974

Energy and pitch angle distributions for auroral ions using the current sheet acceleration model

Using a dipole-plus-tail magnetic field model, H(+), He(+2), and O(+6) ions are followed numerically, backward in time, from an output plane perpendicular to the axis of the geomagnetic tail, to their point of entrance to the magnetosphere as solar wind particles in the magnetosheath. An adiabatic or guiding center approximation is used in regions where the particles do not interact directly with the current sheet. A Maxwellian distribution with bulk flow is assumed for solar wind particles in the magnetosheath. Bulk velocity, density, and temperature along the magnetopause are taken from the fluid calculations of Spreiter. Using Liouville's theorem, and varying initial conditions at the output plane, the distribution function is found as a function of energy and pitch angle at the output plane. These results are then mapped to the auroral ionosphere using guiding center theory.

Jaeger, E. F.↗
NASA NTRS1979

Preliminary results from the University of Denver infrared spectrometer - 1977 intertropical convergence zone experiment

The Denver University Infrared Spectrometer (DUIRS) is a liquid-helium-cooled emission radiometer designed to study minor atmospheric constituents. DUIRS flew on 12 data flights during the 1977 Intertropical Convergence Zone experiment. No data were obtained on the flight from Wallops Island to Panama because of a power failure or on the return flight to Wallops Island because of a cryogen line freeze-up. The data coverage on the nine vertical profile flights that were flown before the freeze-up are shown. Typical spectra and variations as a function of U-2 (research aircraft) altitude are also shown. Radio metric data and rawinsonde temperature data were used to perform band model calculations to obtain molecular number densities in the column above the aircraft at each altitude.

Barker, D. B.↗
NASA NTRS1983

CARS temperature measurements in the fuel preburner of the Space Shuttle main engine: A feasibility study

This report discusses the feasibility of making temperature profile measurements in the fuel preburner of the main engine of the space shuttle (SSME) using coherent anti-Stokes Raman spectroscopy (CARS). The principal thrust of the work is to identify problems associated with making CARS measurements in high temperature gas phase hydrogen at very high pressures (approx 400 atmospheres). To this end a theoretical study was made of the characteristics of the CAR spectra of H2 as a function of temperature and pressure and the accuracy with which temperatures can be extracted from this spectra. In addition the experimental problems associated with carrying out these measurements on a SSME at NSTL were identified. A conceptual design of a CARS system suitable for this work is included. Many of the results of the calculations made in this report are plotted as a function of temperature. In the course of presenting these results, it was necessary to decide whether the number of density or the pressure should be treated as a fixed parameter.

Beiting, E. J.↗
NASA NTRS1985

Galactic propagation models consistent with the cosmic ray lifetime derived from Be-10 measurements

Using a propagation calculation with energy dependent parameters, including the depletion of short pathlengths, and incorporating experimental nuclear excitation functions, the variation of the Be-10/Be9 ratio with the matter densities in two nested confinement regions is investigated. It is shown that there is no unique correspondence between a Be-10/Be9 measurement at low energy and the density of matter in the galaxy. Be-10/Be9 measurements at both low and high energy are needed to fully specify the matter densities.

Guzik, T. G.↗