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At least 289 records · Page 16

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NASA NTRS1993

Effect of disorder on the optical properties of short period superlattices

The optical properties of disordered short period superlattices are studied using a one-dimensional tight-binding model. A difference vector and disorder structure factor are proposed to characterize the disordered superlattice. The density of states, participation number, and optical absorption coefficients for both ordered and disordered superlattices are calculated as a function of energy. The results show that introduction of disorder into an indirect band gap material enhances the optical transition near the indirect band edge.

Strozier, J. A.↗

NASA NTRS1994

Secondary ionization in a flat universe

We analyze the effect of a secondary ionization on the evolution of temperature fluctuations in cosmic background radiation. The main results presented in this paper are appropriate analytic expressions of the transfer function relating temperature fluctuations to matter density perturbations at recombination for all possible recombination histories. Furthermore, we particularize our calculation to the standard cold dark matter model, where we study the erasure of primordial temperature fluctuations and calculate the magnitude and angular scale of the damping induced by a late recombination.

Atrio-Barandela, F.↗

NASA NTRS1996

The Application B3LYP to Large Systems

The application of density functional theory (DFT), using the B3LYP functional, to a series of chemical problems is described. The first involves the calculation of silica-adsorbate bond energies, including both chemical bonds and weak hydrogen bonding. The calculation of vibrational frequencies for large organic systems is discussed. For the closed shell neutral systems, the B3LYP results are similar to the self- consistent- field results, however, for the positive ions, only the B3LYP level of theory is accurate and sufficiently inexpensive to allow the study of large systems. The final application involves the calculation of successive metal-ligand bond energies. The B3LYP bond energies and entropies are shown to be in good agreement with experiment.

Bauschlicher, Charles W.↗

NASA NTRS2017

Oblate-Earth Effects on the Calculation of Ec During Spacecraft Reentry

The bulge in the Earth at its equator has been shown to lead to a clustering of natural decays biased to occur towards the equator and away from the orbit's extreme latitudes. Such clustering must be considered when predicting the Expectation of Casualty (Ec) during a natural decay, because of the corresponding clustering of the human population in the lower latitudes. This study expands upon prior work, and formalizes in a single empirical equation the correction that must be made to the calculation of the average exposed population density as a result of this effect. The equation is represented as a function of ballistic number and inclination of the entering spacecraft over the credible range of ballistic numbers.

Bacon, John B.↗

NASA NTRS2017

Oblate-Earth Effects on the Calculation of Ec During Spacecraft Reentry

Bacon, John B.↗

NASA NTRS2018

A Simple, Velocity Dependent, Collision Probability Algorithm for Small Combined Hard Body Radii Close Approach Events

Over the last few years progress has been made in the velocity dependent collision probability problem. Recent progress in this problem has been approached via integration of the probability flux into the surface of the combined hard body object. The algorithm presented uses the surface flux approach and is designed to compute the collision probability rate between two objects given their time dependent states and state error covariance matrices. With regards to the computation of the collision probability (Pc) rate, two major differences exist between the development of this algorithm and the usual Pc algorithm. First, the shape of the at-risk volume is assumed to be a cube rather than a sphere. The size of the cube is chosen so that it circumscribes the usual hard body sphere chosen for the spherical Pc problem. This will result in half the length of a side of the cube being equal to the hard body radius (HBR) of the sphere. Second, it is assumed that the HBR of the cube is much smaller than the smallest combined position uncertainty (σ(sub min) > 5*HBR) at each time point of evaluation. This is necessary as the actual collision probability calculation is based on a first order, small variable expansion in the position components of the Gaussian probability density function. This leads to the collision probability rate being to second order in the combined HBR. The collision probability rate is in a concise, closed form containing exponential and error functions.

Frisbee, Joe↗

NASA NTRS1981

A new solution-adaptive grid generation method for transonic airfoil flow calculations

The clustering algorithm is controlled by a second-order, ordinary differential equation which uses the airfoil surface density gradient as a forcing function. The solution to this differential equation produces a surface grid distribution which is automatically clustered in regions with large gradients. The interior grid points are established from this surface distribution by using an interpolation scheme which is fast and retains the desirable properties of the original grid generated from the standard elliptic equation approach.

Nakamura, S.↗

NASA NTRS1981

Numerical solution of transonic stream function equation

The stream function equation, in conservation form, looks similar to the full potential equation and existing methods (e.g. artificial compressibility) can be readily applied. Rotational flows can be calculated once the vorticity (due to shocks or nonuniformity) is evaluated. There are, however, two main difficulties: First, the density is not uniquely determined in terms of the flux (there are two solutions; the subsonic and the supersonic branch with a square root singularity at the sonic point). Methods to overcome this difficulty are studied and results are presented with some remarks on inviscid separation and closed stream lines. Second, the need of two stream functions for three dimensional calculations is briefly discussed.

Hafez, M.↗

NASA NTRS1975

Delta wing flutter based on doublet lattice method in NASTRAN

The subsonic doublet-lattice method (DLM) aeroelastic analysis in NASTRAN was successfully applied to produce subsonic flutter boundary data in parameter space for a large delta wing configuration. Computed flow velocity and flutter frequency values as functions of air density ratio, flow Mach number, and reduced frequency are tabulated. The relevance and the meaning of the calculated results are discussed. Several input-deck problems encountered and overcome are cited with the hope that they may be helpful to NASTRAN Rigid Format 45 users.

Jew, H.↗

NASA NTRS1978

Numerical solution of the Navier-Stokes equations for blunt nosed bodies in supersonic flows

A time dependent, two dimensional Navier-Stokes code employing the method of body fitted coordinate technique was developed for supersonic flows past blunt bodies of arbitrary shapes. The bow shock ahead of the body is obtained as part of the solution, viz., by shock capturing. A first attempt at mesh refinement in the shock region was made by using the forcing function in the coordinate generating equations as a linear function of the density gradients. The technique displaces a few lines from the neighboring region into the shock region. Numerical calculations for Mach numbers 2 and 4.6 and Reynolds numbers from 320 to 10,000 were performed for a circular cylinder with and without a fairing. Results of Mach number 4.6 and Reynolds number 10,000 for an isothermal wall temperature of 556 K are presented in detail.

Warsi, Z. U. A.↗

NASA NTRS1980

Forbidden lines of np/q/ ions. I - Detailed balance and line intensity ratios

The detailed balance equations are solved in the ground state terms of 37 ions of C, N, O, Ne, Mg, Si, S and Fe; atomic data for 235 transitions of these ions are tabulated, and 14 line ratios of q = 2,4 ions and eight line ratios of q = 3 ions are graphed. Forbidden emission lines of these ions are in the far and near UV, visible, and near and far IR regions of the spectrum. In addition, detailed calculations of the relative populations of the levels of the ground state are presented as a function of temperature and density.

Kafatos, M.↗

NASA NTRS1992

Prediction of dislocation generation during Bridgman growth of GaAs crystals

Dislocation densities are generated in GaAs single crystals due to the excessive thermal stresses induced by temperature variations during growth. A viscoplastic material model for GaAs, which takes into account the movement and multiplication of dislocations in the plastic deformation, is developed according to Haasen's theory. The dislocation density is expressed as an internal state variable in this dynamic viscoplastic model. The deformation process is a nonlinear function of stress, strain rate, dislocation density and temperature. The dislocation density in the GaAs crystal during vertical Bridgman growth is calculated using a nonlinear finite element model. The dislocation multiplication in GaAs crystals for several temperature fields obtained from thermal modeling of both the GTE GaAs experimental data and artificially designed data are investigated.

Tsai, C. T.↗

NASA NTRS1999

Computational Study of Field Initiated Surface Reactions for Synthesis of Diamond and Silicon

This project involves using quantum chemistry to simulate surface chemical reactions in the presence of an electric field for nanofabrication of diamond and silicon. A field delivered by a scanning tunneling microscope (STM) to a nanometer scale region of a surface affects chemical reaction potential energy surfaces (PES) to direct atomic scale surface modification to fabricate sub-nanometer structures. Our original hypothesis is that the applied voltage polarizes the charge distribution of the valence electrons and that these distorted molecular orbitals can be manipulated with the STM so as to change the relative stabilities of the electronic configurations over the reaction coordinates and thus the topology of the PES and reaction kinetics. Our objective is to investigate the effect of applied bias on surface reactions and the extent to which STM delivered fields can be used to direct surface chemical reactions on an atomic scale on diamond and silicon. To analyze the fundamentals of field induced chemistry and to investigate the application of this technique for the fabrication of nanostructures, we have employed methods capable of accurately describing molecular electronic structure. The methods we employ are density functional theory (DFT) quantum chemical (QC) methods. To determine the effect of applied bias on surface reactions we have calculated the QC PESs in various applied external fields for various reaction steps for depositing or etching diamond and silicon. We have chosen reactions which are thought to play a role in etching and the chemical vapor deposition growth of Si and diamond. The PESs of the elementary reaction steps involved are then calculated under the applied fields, which we vary in magnitude and configuration. We pay special attention to the change in the reaction barriers, and transition state locations, and search for low energy reaction channels which were inaccessible without the applied bias.

Musgrave, Charles Bruce↗

NASA NTRS1996

The Application of DFT to Systems Containing Metal Atoms

The application of density functional theory (DFT) to a series of metal containing systems will be described. The focus will be on the calculation of accurate bond energies, especially metal-ligand successive bond energies. The DFT results will be compared with experiment and other levels of theory. If time permits, metal clusters will also be discussed.

Ricca, Alessandra↗

NASA NTRS2014

On the TFNS Subgrid Models for Liquid-Fueled Turbulent Combustion

This paper describes the time-filtered Navier-Stokes (TFNS) approach capable of capturing unsteady flow structures important for turbulent mixing in the combustion chamber and two different subgrid models used to emulate the major processes occurring in the turbulence-chemistry interaction. These two subgrid models are termed as LEM-like model and EUPDF-like model (Eulerian probability density function), respectively. Two-phase turbulent combustion in a single-element lean-direct-injection (LDI) combustor is calculated by employing the TFNS/LEM-like approach as well as the TFNS/EUPDF-like approach. Results obtained from the TFNS approach employing these two different subgrid models are compared with each other, along with the experimental data, followed by more detailed comparison between the results of an updated calculation using the TFNS/LEM-like model and the experimental data.

Liu, Nan-Suey↗

NASA NTRS1980

Effects of angular-momentum-changing collisions on dielectronic satellite spectra

A generalization of the low-density corona-model theory of the intensities of satellite lines of the resonance lines emitted by multiply charged helium-like ions in the X-ray spectra of high-temperature plasmas is developed in order to take account of electron collisional transitions between close autoionizing levels. A formalism for determining the population densities of the autoionizing levels and the satellite line intensities is presented, and the quantum mechanical calculation of autoionization, radiative decay and electron-induced collisional transitions is discussed. Generalized emission rate coefficients corresponding to dielectronic recombination and inner-shell-electron collisional excitation are tabulated as functions of electron density and temperature. The procedure is then used to illustrate the effects of angular-momentum-changing electron collisions on the intensities of the satellites of the 1s2p 1P to 1s2 1S resonance line of the ions Al XII and Si XIII. It is concluded that the collisional transitions have their most significant effect on the intensities of satellite transitions from metastable autoionizing states, which may be useful in determining plasma densities.

Jacobs, V. L.↗

NASA NTRS2011

Thermal Analysis of Low Layer Density Multilayer Insulation Test Results

Investigation of the thermal performance of low layer density multilayer insulations is important for designing long-duration space exploration missions involving the storage of cryogenic propellants. Theoretical calculations show an analytical optimal layer density, as widely reported in the literature. However, the appropriate test data by which to evaluate these calculations have been only recently obtained. As part of a recent research project, NASA procured several multilayer insulation test coupons for calorimeter testing. These coupons were configured to allow for the layer density to be varied from 0.5 to 2.6 layer/mm. The coupon testing was completed using the cylindrical Cryostat-l00 apparatus by the Cryogenics Test Laboratory at Kennedy Space Center. The results show the properties of the insulation as a function of layer density for multiple points. Overlaying these new results with data from the literature reveals a minimum layer density; however, the value is higher than predicted. Additionally, the data show that the transition region between high vacuum and no vacuum is dependent on the spacing of the reflective layers. Historically this spacing has not been taken into account as thermal performance was calculated as a function of pressure and temperature only; however the recent testing shows that the data is dependent on the Knudsen number which takes into account pressure, temperature, and layer spacing. These results aid in the understanding of the performance parameters of MLI and help to complete the body of literature on the topic.

Johnson, Wesley L.↗

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.↗