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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Theoretical investigations of the structures and binding energies of Be(n) and Mg(n) (n = 3-5) clusters

The equilibrium geometries and binding energies of Be and Mg trimers, tetramers and pentamers have been determined using single and double excitation coupled cluster (CCSD) and complete active space self-consistent-field (CASSCF) multireference configuration interaction (MRCI) wave functions in conjunction with extended atomic basis sets. The best estimates of the cluster binding energies are 24, 83, and 110 kcal/mol for Be3, Be4, and Be5; and 9, 31, and 41 kcal/mol for Mg3, Mg4, and Mg5, respectively. A comparison of the MRCI and CCSD results shows that even the best single-reference approach (limited to single and double excitations) is not capable of quantitative accuracy in determining the binding energies of Be and Mg clusters.

Lee, Timothy J.↗
NASA NTRS1991

Theoretical study of the NO beta system

A theoretical determination of the transition moment functions (TMFs) for the beta system of NO is presented. High levels of correlation treatment are required to show the changing degree of Rydberg character in the B2II with decreasing r values. The state-averaged complete-active-space self-consistent-field multireference configuration-interaction method is used for the determination. Previous lifetime measurements made with laser-induced fluorescence, varying between 2 and 0.85 microns, are discussed in terms of the calculated lifetimes for v-prime values 0-6, which vary from 2.12-1.17 microns. When larger r values are used for the transition moment function, the calculated lifetimes correlate with experimental lifetimes. The Einstein coefficients agree with experimental results, although limitations in the calibration of the spectrometer can account for systematic differences. The correlation with earlier experimental results suggests that radiative lifetimes are in the range of 1-2 microns.

Langhoff, Stephen R.↗
NASA NTRS1991

Avalanches and the distribution of solar flares

The solar coronal magnetic field is proposed to be in a self-organized critical state, thus explaining the observed power-law dependence of solar-flare-occurrence rate on flare size which extends over more than five orders of magnitude in peak flux. The physical picture that arises is that solar flares are avalanches of many small reconnection events, analogous to avalanches of sand in the models published by Bak and colleagues in 1987 and 1988. Flares of all sizes are manifestations of the same physical processes, where the size of a given flare is determined by the number of elementary reconnection events. The relation between small-scale processes and the statistics of global-flare properties which follows from the self-organized magnetic-field configuration provides a way to learn about the physics of the unobservable small-scale reconnection processes. A simple lattice-reconnection model is presented which is consistent with the observed flare statistics. The implications for coronal heating are discussed and some observational tests of this picture are given.

Lu, Edward T.↗
NASA NTRS1991

Seals Related Research at NASA. Lewis Research Center

Some current efforts in seal research at the Lewis Research Center include self-sealing linear segmented ceramic configurations, the T700 brush seal engine test, flow and duration characteristics of brush seals and other configurations, cryogenic hydrogen brush seal tests, and a brush seal tester. Information is given in diagram and graphs for a labyrinth seal and a straight cylindrical seal.

Hendricks, Robert C.↗
NASA NTRS1991

An ab initio study of the C3(+) cation using multireference methods

The energy difference between the linear 2 sigma(sup +, sub u) and cyclic 2B(sub 2) structures of C3(+) has been investigated using large (5s3p2d1f) basis sets and multireference electron correlation treatments, including complete active space self consistent fields (CASSCF), multireference configuration interaction (MRCI), and averaged coupled-pair functional (ACPF) methods, as well as the single-reference quadratic configuration interaction (QCISD(T)) method. Our best estimate, including a correction for basis set incompleteness, is that the linear form lies above the cyclic from by 5.2(+1.5 to -1.0) kcal/mol. The 2 sigma(sup +, sub u) state is probably not a transition state, but a local minimum. Reliable computation of the cyclic/linear energy difference in C3(+) is extremely demanding of the electron correlation treatment used: of the single-reference methods previously considered, CCSD(T) and QCISD(T) perform best. The MRCI + Q(0.01)/(4s2p1d) energy separation of 1.68 kcal/mol should provide a comparison standard for other electron correlation methods applied to this system.

Taylor, Peter R.↗
NASA NTRS1992

H-N2 interaction energies, transport cross sections, and collision integrals

The energies for the interaction of a hydrogen atom with a nitrogen molecule have been calculated for large separation distances using a complete-active-space self-consistent-field/externally contracted configuration interaction method. H-N2 transport cross sections and collision integrals have been calculated using sudden approximations and a semiclassical description of the scattering. The values of these quantities are found to be close to the corresponding values determined from the average (isotropic) potential energy. The collision integrals are applied to determine diffusion and viscosity coefficients; the theoretical diffusion agrees well with the measured data available from experiments at low temperatures.

Stallcop, James R.↗
NASA NTRS1992

Theoretical study of hydrogen and nitrogen interactions - N-H transport cross sections and collision integrals

Potential energy curves have been calculated for the X 3Sigma(-) and 5Sigma(-) states of NH using a complete-active-space self-consistent-field/multireference configuration-interaction procedure and extensive Gaussian basis sets. An accurate dipole moment function is computed for the X 3Sigma(-) state. Transport cross sections have been calculated for the collisions of hydrogen and nitrogen atoms in their ground states. The mean transport cross sections are tabulated for collision energies in the range 0.0001-1 E(h); the mean collision integrals are listed for temperatures between 100 and 100,000 K. The ab initio energies for the 5 Sigma(-) state of NH are found to be consistent with the results of correlation studies and agree well with the prediction from combining relations using the energies of the highest spin states of H2 and N2.

Stallcop, James R.↗
NASA NTRS1991

Theoretical study of the spectroscopy of the alkali oxides LiO, NaO, and KO

A state-averaged complete-active-space self-consistent-field multireference configuration-interaction method is presented to characterize the bound-bound emission from the CPi-2 state into the two lowest ionic states of LiO, NaO, and KO. Ab initio calculations use the experimental results obtained by Woodward et al. (1989) of the emitting state as CPi-2, but indicate that the tentative experimental band assignments are incorrect.

Langhoff, Stephen R.↗
NASA NTRS1994

A Space Station robot walker and its shared control software

In this paper, we first briefly overview the update of the self-mobile space manipulator (SMSM) configuration and testbed. The new robot is capable of projecting cameras anywhere interior or exterior of the Space Station Freedom (SSF), and will be an ideal tool for inspecting connectors, structures, and other facilities on SSF. Experiments have been performed under two gravity compensation systems and a full-scale model of a segment of SSF. This paper presents a real-time shared control architecture that enables the robot to coordinate autonomous locomotion and teleoperation input for reliable walking on SSF. Autonomous locomotion can be executed based on a CAD model and off-line trajectory planning, or can be guided by a vision system with neural network identification. Teleoperation control can be specified by a real-time graphical interface and a free-flying hand controller. SMSM will be a valuable assistant for astronauts in inspection and other EVA missions.

Xu, Yangsheng↗
NASA NTRS1995

A New Potential Energy Surface for N+O2: Is There an NOO Minimum?

We report a new calculation of the N+02 potential energy surface using complete active space self-consistent field internally contracted configuration interaction with the Dunning correlation consistent basis sets. The peroxy isomer of N02 is found to be a very shallow minimum separated from NO+O by a barrier of only 0.3 kcal/mol (excluding zero-point effects). The entrance channel barrier height is estimated to be 8.6 kcal/mol for ICCI+Q calculations correlating all but the Ols and N1s electrons with a cc-p VQZ basis set.

Walch, Stephen P.↗
NASA NTRS1981

Theoretical Treatment of the X(sup 1)Sigma(sup +), A(sup 1)Sigma(sup +), and B(sup 1)Pi states of LiH

Ab initio self-consistent-field plus configuration-interaction calculations are reported for the X(sup 1)Sigma(sup +), A(sup 1)Sigma(sup +), and B(sup 1)Pi states of LiH using a 22(sugma)12(pi)7(delta) function Slater basis set. The resulting dissociation energies, with the experimental values in parentheses, are D(sub e)(X(sup 1)Sigma(sup +)) = 19 972 (20288)/ cm, and D(sub e)(A(sup 1)Sigma(sup +)) = 9042 (8682)/ cm, and D(sup e)(B(sup 1)Pi) = 284 (288) /cm. This is the first ab initio treatment to quantitatively account for the binding in the B(sup 1)Pi state. Calculated dipole moments and electronic transition moments for the X(sup 1)Sigma(sup+)-A(sup 1)Sigma(sup +), X(sup 1)Sigma(sup +)-B((sup 1)Pi, and A(sup 1)Sigma(sup +)- B(sup 1)PI band systems are in excellent agreement with existing theoretical and experimental data. Radiative transition probabilities and lifetimes, including both the bound-bound and bound-free contributions, are computed for all vibrational levels of the A(sup 1)Sigma(sup+) and B(sup 1)Pi states. Comparison with previous results using experimentally based potentials provides insight into the sensitivity of the radiative lifetimes to the detailed nature of the uppermost region of the potentials. Our calculated lifetimes for the lower vibrational levels of the A(sup 1)Sigma(sup +) state are within the experimental uncertainty. Our calculated lifetimes for the three vibrational levels of the B(sup 1)Pi state are in excellent agreement with those of Zemke and Stwalley (values in parentheses), increasing with (upsilon)' from 11.3 (11.3) nsec at (upsilon)' = 0, to 17.0 (17.0) nsec at (upsilon)' = 1, and then to 23.5 (24.0) nsec at (upsilon)' = 2.

Partridge, Harry↗
NASA NTRS1994

A New Global Potential Energy Surface for the Hydroperoxyl Radical, HO2: Reaction Coefficients for H + O2 and Vibrational Splittings for H Atom Transfer

A new analytic global potential energy surface describing the hydroperoxyl radical system H((sup 2)S) + O2(X (sup 3)Sigma((sup -)(sub g))) (reversible reaction) HO2 ((X-tilde) (sup 2)A'') (reversible reaction) O((sup 3)P) + O H (X (sup 2)Pi) has been fitted using the ab initio complete active space SCF (self-consistent-field)/externally contracted configuration interaction (CASSCF/CCI) energy calculations of Walch and Duchovic. Results of quasiclassical trajectory studies to determine the rate coefficients of the forward and reverse reactions at combustion temperatures will be presented. In addition, vibrational energy levels were calculated using the quantum DVR-DGB (discrete variable representation-distributed Gaussian basis) method and the splitting due to H atom migration is investigated. The material of the proposed presentation was reviewed and the technical content will not reveal any information not already in the public domain and will not give any foreign industry or government a competitive advantage.

Dateo, Christopher E.↗
NASA NTRS2002

Phase Transition in Dusty Plasmas: A Microphysical Description

Dust grains immersed in plasma discharges acquire a large negative charge and settle into a dust cloud at the edge of the sheath. In this region, the plasma ions stream toward the electrode at a velocity u approx. cs=(T(sub e)/m(sub i))(exp 1/2). Experimentally at sufficiently high gas pressure P, the random kinetic energy of the grains is damped by gas friction, and the grains are strongly coupled and self-organize into a crystalline configuration. For lower pressures despite the dissipation of grain kinetic energy to gas friction, the dust grains reach a steady-state kinetic temperature T(sub d) which is much larger than the temperature of any other component in the plasma. T(sub d) is so large that the dust acts like a fluid. We have used the dynamically shielded dust (DSD) model to simulate these physical processes. We find that the known experimental features are nicely reproduced in the simulations, and that additional features are revealed. In the figure we plot the variation of T(sub d) as P is continuously varied in a DSD code run. A marked difference is evident between the critical pressure P(sub m) for the melting transition as P is decreased, and the critical pressure P(sub c) for the condensation transition as P is increased. For P(sub m) is less than P is less than P(sub c), mixed phase states are seen. This hysteresis occurs because the instability which triggers melting is different from the instability that heats the dust in the fluid phase and inhibits freezing. At low pressure, the dust is subject to a two-stream instability with the ions. This instability is responsible for the high temperature of the dust at low pressure. The basic physics underlying the melting transition has been elucidated in a series of papers. We are developing a first-principles analytic approach to the melting transition, which embodies the same physics that is present in the DSD code.

Joyce, Glenn↗
NASA NTRS2015

Buoyant Effects on the Flammability of Silicone Samples Planned for the Spacecraft Fire Experiment (Saffire)

Flammability experiments on silicone samples were conducted in anticipation of the Spacecraft Fire Experiment (Saffire). The sample geometry was chosen to match the NASA 6001 Test 1 specification, namely 5 cm wide by 30 cm tall. Four thicknesses of silicone (0.25, 0.36, 0.61 and 1.00 mm) were examined. Tests included traditional upward buoyant flame spread using Test 1 procedures, downward opposed flow flame spread, horizontal and angled flame spread, forced flow upward and downward flame spread. In addition to these configurations, upward and downward tests were also conducted in a chamber with varying oxygen concentrations. In the upward buoyant flame spread tests, the flame generally did not burn the entire sample. As thickness was increased, the flame spread distance decreased before flame extinguishment. For the thickest sample, ignition could not be achieved. In the downward tests, the two thinnest samples permitted the flame to burn the entire sample, but the spread rate was lower compared to the corresponding upward values. The other two thicknesses could not be ignited in the downward configuration. The increased flammability for downward spreading flames relative to upward ones is uncommon. The two thinnest samples also burned completely in the horizontal configuration, as well as at angles up to 75 degrees from the horizontal. The upward and downward flammability behavior was compared in atmospheres of varying oxygen concentration to determine a maximum oxygen concentration for each configuration. Upward tests in air with an added forced flow were more flammable. Complementary analyses using SEM and TGA techniques suggest the importance of the silica layer formed on the burned sample surface. As silicone burns upward, silica deposits downstream •If the silicone is ignited in the downward configuration, it burns the entire length of the sample •Burning upward at an angle increases the burn length in some cases possibly due to less silica deposition •Forced flow in the upward burning case increases flammability, likely due to an increase in convective flow preventing silica from depositing •Samples in upward configuration burning under forced flow self extinguish after forced flow is removed

Flammability↗
NASA NTRS1986

Integral processing in beyond-Hartree-Fock calculations

The increasing rate at which improvements in processing capacity outstrip improvements in input/output performance of large computers has led to recent attempts to bypass generation of a disk-based integral file. The direct self-consistent field (SCF) method of Almlof and co-workers represents a very successful implementation of this approach. This paper is concerned with the extension of this general approach to configuration interaction (CI) and multiconfiguration-self-consistent field (MCSCF) calculations. After a discussion of the particular types of molecular orbital (MO) integrals for which -- at least for most current generation machines -- disk-based storage seems unavoidable, it is shown how all the necessary integrals can be obtained as matrix elements of Coulomb and exchange operators that can be calculated using a direct approach. Computational implementations of such a scheme are discussed.

Taylor, P. R.↗
NASA NTRS2004

Auto-Adjustable Tool for Self-Reacting and Conventional Friction Stir Welding

A friction stir welding dcvice that is configured to perform convention friction stir welding as well as self-reacting friction stir welding is described. A pin passes hrough an upper shoulder and can selectively attach 10 and detach from a lower shoulder in a preferred embodiment. A controller maintains thc discrete position of, and/or force applied by, the upper and lower shoulders during self-reacting friction stir welding, or maintains the pin at a desired depth and/or applied force during conventional friction stir welding.

Robert W Carter↗
NASA NTRS2017

NASA-STD-6001B Test 1 Upward Flame Propagation; Sample Length Impact on MOC Investigation

Understanding the combustion behavior of materials in the elevated oxygen environments of habitable spacecraft is of utmost importance to crew safety and mission success. Currently, certification for unrestricted flight usage of a material with respect to flammability involves passing the Upward Flame Propagation Test of NASA-STD-6001B (Test 1). This test evaluates materials in a standardized test configuration for two failure criteria: self-extinguishment within 15 cm (6 in.) and the propensity of flame propagation by means of flaming material transfer. By the NASA standard, full-length samples are 30 cm (12 in.) in length; however, factors independent of the test method such as limited material availability or various nonstandard test configurations limit the full pretest sample lengths available for test. This paper characterizes the dependence, if any, of pretest sample length on NASA-STD-6001B Test 1 results. Testing was performed using the Maximum Oxygen Concentration (MOC) Threshold Method to obtain a data set for each sample length tested. In addition, various material types, including cloth (Nomex), foam (TA-301) and solids (Ultem), were tested to investigate potential effects of test specimen types. Though additional data needs to be generated to provide statistical confidence, preliminary findings are that use of variable sample lengths has minimal impact on NASA-STD-6001B flammability performance and MOC determination.

Harper, Susana Tapia↗
NASA NTRS1991

A two-dimensional, time-dependent, near-earth magnetotail

A kinetic approach is presented for obtaining slowly time-dependent, self-consistent plasma, and magnetic field configurations for this region, using anisotropic particle distributions. At present, a 2D configuration is used. The time variation of the plasma/field configuration is assumed to be driven by a slowly varying, externally imposed electric field (representing, for example, a change in solar wind conditions). The numerical approach involves solving a 2D nonlinear Poisson equation for the magnetic vector potential at each time step. The local current density is calculated from particle velocity distributions under the assumption of adiabatic particle motion. The obtained equations of state are compared with those of double-adiabatic theory. Numerical examples of self-consistent responses of the near-earth plasma and field to an externally imposed electric field pulse are presented.

Whipple, Elden↗