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At least 253 records · Page 14

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NASA NTRS2011

Ab initio Computations of the Electronic, Mechanical, and Thermal Properties of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2

Refractory materials such as metallic borides, often considered as ultra high temperature ceramics (UHTC), are characterized by high melting point, high hardness, and good chemical inertness. These materials have many applications which require high temperature materials that can operate with no or limited oxidation. Ab initio, first principles methods are the most accurate modeling approaches available and represent a parameter free description of the material based on the quantum mechanical equations. Using these methods, many of the intrinsic properties of these material can be obtained. We performed ab initio calculations based on density functional theory for the UHTC materials ZrB2 and HfB2. Computational results are presented for structural information (lattice constants, bond lengths, etc), electronic structure (bonding motifs, densities of states, band structure, etc), thermal quantities (phonon spectra, phonon densities of states, specific heat), as well as information about point defects such as vacancy and antisite formation energies.

Lawson, John W.↗

NASA NTRS1971

Techniques of orbital decay and long-term ephemeris prediction for satellites in earth orbit

In the special perturbation method, Cowell and variation-of-parameters formulations of the motion equations are implemented and numerically integrated. Variations in the orbital elements due to drag are computed using the 1970 Jacchia atmospheric density model, which includes the effects of semiannual variations, diurnal bulge, solar activity, and geomagnetic activity. In the general perturbation method, two-variable asymptotic series and automated manipulation capabilities are used to obtain analytical solutions to the variation-of-parameters equations. Solutions are obtained considering the effect of oblateness only and the combined effects of oblateness and drag. These solutions are then numerically evaluated by means of a FORTRAN program in which an updating scheme is used to maintain accurate epoch values of the elements. The atmospheric density function is approximated by a Fourier series in true anomaly, and the 1970 Jacchia model is used to periodically update the Fourier coefficients. The accuracy of both methods is demonstrated by comparing computed orbital elements to actual elements over time spans of up to 8 days for the special perturbation method and up to 356 days for the general perturbation method.

Barry, B. F.↗

NASA NTRS1988

Quantum mechanical algebraic variational methods for inelastic and reactive molecular collisions

The quantum mechanical problem of reactive or nonreactive scattering of atoms and molecules is formulated in terms of square-integrable basis sets with variational expressions for the reactance matrix. Several formulations involving expansions of the wave function (the Schwinger variational principle) or amplitude density (a generalization of the Newton variational principle), single-channel or multichannel distortion potentials, and primitive or contracted basis functions are presented and tested. The test results, for inelastic and reactive atom-diatom collisions, suggest that the methods may be useful for a variety of collision calculations and may allow the accurate quantal treatment of systems for which other available methods would be prohibitively expensive.

Schwenke, David W.↗

NASA NTRS2003

Quadrature Moments Method for the Simulation of Turbulent Reactive Flows

A sub-filter model for reactive flows, namely the DQMOM model, was formulated for Large Eddy Simulation (LES) using the filtered mass density function. Transport equations required to determine the location and size of the delta-peaks were then formulated for a 2-peak decomposition of the FDF. The DQMOM scheme was implemented in an existing structured-grid LES solver. Simulations of scalar shear layer using an experimental configuration showed that the first and second moments of both reactive and inert scalars are in good agreement with a conventional Lagrangian scheme that evolves the same FDF. Comparisons with LES simulations performed using laminar chemistry assumption for the reactive scalar show that the new method provides vast improvements at minimal computational cost. Currently, the DQMOM model is being implemented for use with the progress variable/mixture fraction model of Pierce. Comparisons with experimental results and LES simulations using a single-environment for the progress-variable are planned. Future studies will aim at understanding the effect of increase in environments on predictions.

Raman, Venkatramanan↗

NASA NTRS1980

Maximum likelihood method for estimating airplane stability and control parameters from flight data in frequency domain

A frequency domain maximum likelihood method is developed for the estimation of airplane stability and control parameters from measured data. The model of an airplane is represented by a discrete-type steady state Kalman filter with time variables replaced by their Fourier series expansions. The likelihood function of innovations is formulated, and by its maximization with respect to unknown parameters the estimation algorithm is obtained. This algorithm is then simplified to the output error estimation method with the data in the form of transformed time histories, frequency response curves, or spectral and cross-spectral densities. The development is followed by a discussion on the equivalence of the cost function in the time and frequency domains, and on advantages and disadvantages of the frequency domain approach. The algorithm developed is applied in four examples to the estimation of longitudinal parameters of a general aviation airplane using computer generated and measured data in turbulent and still air. The cost functions in the time and frequency domains are shown to be equivalent; therefore, both approaches are complementary and not contradictory. Despite some computational advantages of parameter estimation in the frequency domain, this approach is limited to linear equations of motion with constant coefficients.

Klein, V.↗

NASA NTRS1980

Generation of orthogonal boundary-fitted coordinate systems

A method is presented for computing orthogonal boundary fitted coordinate systems for geometries with coordinate distributions specified on all boundaries. The system which has found most extensive use in generating boundary fitted grids is made up of Poisson equations, of which the functions P and Q provide a means for controlling the spacing and density of grid lines in the coordinate system. While questions remain concerning the existence and uniqueness of orthogonal systems, the generating method presented adds to the available, useful techniques for constructing these systems.

Coleman, R. M.↗

NASA NTRS1975

Estimating maximum instantaneous distortion from inlet total pressure rms and PSD measurements

An inexpensive method is developed to determine the extreme values of instantaneous inlet distortion. This method also provides insight into the basic mechanics of unsteady inlet flow and the associated engine reaction. The analysis is based on fundamental fluid dynamics and statistical methods to provide an understanding of the turbulent inlet flow and quantitatively relate the rms level and power spectral density (PSD) function of the measured time variant total pressure fluctuations to the strength and size of the low pressure regions. The most probable extreme value of the instantaneous distortion is then synthesized from this information in conjunction with the steady state distortion. Results of the analysis show the extreme values to be dependent upon the steady state distortion, the measured turbulence rms level and PSD function, the time on point, and the engine response characteristics. Analytical projections of instantaneous distortion are presented and compared with data obtained by a conventional, highly time correlated, 40 probe instantaneous pressure measurement system.

Melick, H. C., Jr.↗

NASA NTRS1977

Different approaches of spectral analysis

Several approaches to the problem of the calculation of spectral power density of a random function from an estimate of the autocorrelation function were studied. A comparative study was presented of these different methods. The principles on which they are based and the hypothesis implied were pointed out. Some indications on the optimization of the length of the estimated correlation function was given. An example of application of the different methods discussed in this paper was included.

Lacoume, J. L.↗

NASA NTRS1982

Systematic generation of nonlinear discretized dynamic equilibrium equations of spinning cantilevers

General nonlinear discretized governing equations of motion of spinning elastic solids and structures are adjusted for the case of a spinning cantilever with initial geometric imperfections. Consideration is given to second degree nonlinearities in the strain-displacement and velocity-displacement relationships. Parameters of the discretization are developed to include the type and number of the coordinate functions used in the admissible trial solution in order to unify the discretization approaches associated with stationarity principles. The coordinate functions comprise both sets of continuous and piecewise continuous functions employed in the Rayleigh-Ritz and the finite element methods, respectively. Coefficient matrices are provided which contain the energy density expressions and which are adaptable to computer programming.

El-Essawi, M.↗

NASA NTRS1995

Far-Infrared Water Line Emissions from Circumstellar Outflows

We have modeled the far-infrared water line emission expected from circumstellar outflows from oxygen-rich late-type stars, as a function of the mass-loss rate and the terminal outflow velocity. For each mass-loss rate and terminal outflow velocity considered, we computed self-consistently the gas density, temperature, outflow velocity, and water abundance as a function of distance from the star. We then used an escape probability method to solve for the equilibrium level populations of 80 rotational states of water and thereby obtained predictions for the luminosity of a large number of far-infrared rotational transitions of water. In common with previous models, our model predicts that water will be copiously produced in the warm circumstellar gas and that water rotational emission will dominate the radiative cooling. However, our use of a realistic radiative cooling function for water leads to a lower gas temperature than that predicted in previous models. Our predictions for the far-infrared water line luminosities are consequently significantly smaller than those obtained in previous studies. Observations to be carried out by the Infrared Space Observatory will provide a crucial test of the models presented here.

Chen, Wesley↗

NASA NTRS2009

Morphology and Density Structure of Post-CME Current Sheets

Eruption of a coronal mass ejection (CME) is believed to drag and open the coronal magnetic field, presumably leading to the formation of a large-scale current sheet and field relaxation by magnetic reconnection. This paper analyzes the physical characteristics of ray-like coronal features formed in the aftermath of CMEs, to confirm whether interpreting such phenomena in terms of a reconnecting current sheet is consistent with observations. Methods: The study focuses on UVCS/SOHO and LASCO/SOHO measurements of the ray width, density excess, and coronal velocity field as a function of the radial distance. The morphology of the rays implies that they are produced by Petschek-like reconnection in the large-scale current sheet formed in the wake of CME. The hypothesis is supported by the flow pattern, often showing outflows along the ray, and sometimes also inflows into the ray. The inferred inflow velocities range from 3 to 30 km/s, and are consistent with the narrow opening-angle of rays, which add up to a few degrees. The density of rays is an order of magnitude higher than in the ambient corona. The model results are consistent with the observations, revealing that the main cause of the density excess in rays is a transport of the dense plasma from lower to higher heights by the reconnection outflow.

Vrsnak, B.↗

NASA NTRS1967

Subsonic and Supersonic Flutter Analysis of a Highly Tapered Swept-Wing Planform, Including Effects of Density Variation and Finite Wing Thickness, and Comparison with Experiments

The flutter characteristics of several wings with an aspect-ratio of 4.0, a taper ratio of 0.2, and a quarter-chord sweepback of 45 deg. have been investigated analytically for Mach numbers up to 2.0. The calculations were based on the modified-strip-analysis method, the subsonic-kernel-function method, piston theory, and quasi-steady second-order theory. Results of t h e analysis and comparisons with experiment indicated that: (1) Flutter speeds were accurately predicted by the modified strip analysis, although accuracy at t h e highest Mach numbers required the use of nonlinear aerodynamic theory (which accounts for effects of wing thickness) for the calculation of the aerodynamic parameters. (2) An abrupt increase of flutter-speed coefficient with increasing Mach number, observed experimentally in the transonic range, was also indicated by the modified strip analysis. (3) In the low supersonic range for some densities, a discontinuous variation of flutter frequency with Mach number was indicated by the modified strip analysis. An abrupt change of frequency appeared experimentally in the transonic range. (4) Differences in flutter-speed-coefficient levels obtained from tests at low supersonic Mach numbers in two wind tunnels were also predicted by the modified strip analysis and were shown to be caused primarily by differences in mass ratio. (5) Flutter speeds calculated by the subsonic-kernel-function method were in good agreement with experiment and with the results of the modified strip analysis. (6) Flutter speed obtained from piston theory and from quasi-steady second-order theory were higher than experimental values by at least 38 percent.

Yates, Carson, Jr.↗

NASA NTRS2002

Computational Thermochemistry of Jet Fuels and Rocket Propellants

The design of new high-energy density molecules as candidates for jet and rocket fuels is an important goal of modern chemical thermodynamics. The NASA Glenn Research Center is home to a database of thermodynamic data for over 2000 compounds related to this goal, in the form of least-squares fits of heat capacities, enthalpies, and entropies as functions of temperature over the range of 300 - 6000 K. The chemical equilibrium with applications (CEA) program written and maintained by researchers at NASA Glenn over the last fifty years, makes use of this database for modeling the performance of potential rocket propellants. During its long history, the NASA Glenn database has been developed based on experimental results and data published in the scientific literature such as the standard JANAF tables. The recent development of efficient computational techniques based on quantum chemical methods provides an alternative source of information for expansion of such databases. For example, it is now possible to model dissociation or combustion reactions of small molecules to high accuracy using techniques such as coupled cluster theory or density functional theory. Unfortunately, the current applicability of reliable computational models is limited to relatively small molecules containing only around a dozen (non-hydrogen) atoms. We propose to extend the applicability of coupled cluster theory- often referred to as the 'gold standard' of quantum chemical methods- to molecules containing 30-50 non-hydrogen atoms. The centerpiece of this work is the concept of local correlation, in which the description of the electron interactions- known as electron correlation effects- are reduced to only their most important localized components. Such an advance has the potential to greatly expand the current reach of computational thermochemistry and thus to have a significant impact on the theoretical study of jet and rocket propellants.

Crawford, T. Daniel↗

NASA NTRS1974

The problem of the structure of the surface of the lunar maria

The results are described of geological and morphological interpretation of large-scale photographs of the surface of lunar maria. A morphological classification is proposed for small craters. It is shown that the classification of a crater in a given morphological category, reflecting the degree of its morphological maturity, is determined by the age of the given crater. A check on the nature of distribution of small craters, as done on the basis of the nearest neighbor method, show that the distribution is governed by a near-random law. It is found that variations of the probability density function for the craters conform to a normal distribution law. An empirical relation is found for the coefficient of variation as a function of crater diameter and the dimensions of the area on which the counts are made. The rockfalls near craters of various morphological classes are described.

Florenskiy, K. P.↗

NASA NTRS1994

Computational studies of metal-metal and metal-ligand interactions

Accurate calculations on the bond length, dipole moment, and harmonic frequency of CO are presented, using large basis sets and high levels of electron correlation. The geometric structure, force constants and binding energies of Cr(C0)6 and Cr(CO)5 are computed using large basis sets and high levels of electron correlation. The molecule 04(+) is studied, using large basis sets and high levels of electron correlation, including the CASSCF, CASSI and CASPT2 methods. Binding energies, geometries and frequencies are computed. Symmetry breaking is a particular problem for the antisymmetric stretch, which is addressed using the CASSI method. The symmetry breaking problem in 04(+) has also been studied using the Brueckner coupled cluster method. This gives results in good agreement with CASSI. A multi-region numerical integration scheme is investigated for use in Density Functional Calculations. This scheme is found to give comparable results to a widely used scheme based on the Euler-Maclaurin technique.

Barnes, Leslie A.↗

NASA NTRS1994

Computational studies of metal-metal and metal-ligand interactions

Accurate calculations on the bond length, dipole moment, and harmonic frequency of CO are presented, using large basis sets and high levels of electron correlation. The geometric structure, force constants and binding energies of Cr(CO)6 and Cr(CO)5 are computed using large basis sets and high levels of electron correlation. The molecule O4(+) is studied, using large basis sets and high levels of electron correlation, including the CASSCF, CASSI,and CASPT2 methods. Binding energies, geometries and frequencies are computed. Symmetry breaking is a particular problem for the antisymmetric stretch, which is addressed using the CASSI method. The symmetry breaking problem in O4(+) has also been studied using the Brueckner coupled-cluster method. This gives results in good agreement with CASSI. A multi-region numerical integration scheme is investigated for use in Density Functional Calculations. This scheme is found to give comparable results to a widely used scheme based on the Euler-Maclaurin technique.

Barnes, Leslie A.↗

NASA NTRS1993

Radiative Cooling of Warm Molecular Gas

We consider the radiative cooling of warm (T >= 100 K), fully molecular astrophysical gas by rotational and vibrational transitions of the molecules H2O, CO, and H2. Using an escape probability method to solve for the molecular level populations, we have obtained the cooling rate for each molecule as a function of temperature, density, and an optical depth parameter. A four-parameter expression proves useful in fitting the run of cooling rate with density for any fixed values of the temperature and optical depth parameter. We identify the various cooling mechanisms which are dominant in different regions of the astrophysically relevant parameter space. Given the assumption that water is very abundant in warm regions of the interstellar medium, H2O rotational transitions are found to dominate the cooling of warm interstellar gas over a wide portion of the parameter space considered. While chemical models for the interstellar medium make the strong prediction that water will be produced copiously at temperatures above a few hundred degrees, our assumption of a high water abundance has yet to be tested observationally. The Infrared Space Observatory and the Submillimeter Wave Astronomy Satellite will prove ideal instruments for testing whether water is indeed an important coolant of interstellar and circumstellar gas.

Neufeld, David A.↗

NASA NTRS2004

The Surface Density Distribution in the Solar Nebula

The commonly used minimum mass power law representation of the pre-solar nebula is reanalyzed using a new cumulative-mass-model. This model predicts a smoother surface density approximation compared with methods based on direct computation of surface density. The density is quantified using two independent analytical formulations. First, a best-fit transcendental function is applied directly to the basic planetary data. Next a solution to the time-dependent disk evolution equation is parametrically adapted to the solar nebula data. The latter model is shown to be a good approximation to the finite-size early Solar Nebula, and by extension to other extra solar protoplanetary disks.

Davis, Sanford S.↗