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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Analytic gradients for coupled-cluster energies that include noniterative connected triple excitations - Application to cis- and trans-HONO

An efficient formulation of the analytic energy gradient for the single and double excitation coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations is presented. The formulation has a small computational cost, and the algebraic manipulations may be applied generally to the analytic gradient of Moller-Plesset perturbation theory energies. The new formulation has been implemented in an efficient set of programs that utilize highly vectorized algorithms and has been used to investigate the equilibrium structures, harmonic vibrational frequencies, IR intensities, and energy separation of cis- and trans-HONO.

Lee, Timothy J.↗
NASA NTRS1991

Damping of thermal acoustic oscillations in hydrogen systems

Acoustic waves initiated by a large temperature gradient along a tube are defined as thermal acoustic oscillations (TAOs). These oscillations have been damped by introducing such sound absorbing techniques as acoustic filters, resonators, etc.. These devices serve as an acoustic sink that is used to absorb or dissipate the acoustic energy thereby eliminating or damping such oscillations. Several empirical damping techniques, such as attaching a resonator as a side branch or inserting a wire in the tube, have been developed in the past and have provided reasonable success. However, the effect of connecting tube radius, length, and resonator volume on the damping of thermal acoustic oscillations has not been evaluated quantitatively. Further, these methods have not been effective when the oscillating tube radius was relatively large. Detailed theoretical analyses of these techniques including a newly developed method for damping oscillations in a tube of relatively large radius are provided in this presentation.

Gu, Youfan↗
NASA NTRS2005

Reliable Spectroscopic Constants for CCH-, NH2- and Their Isotopomers from an Accurate Potential Energy Function

Accurate quartic force fields have been determined for the CCH- and NH2- molecular anions using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, CCSD(T). Very large one-particle basis sets have been used including diffuse functions and up through g-type functions. Correlation of the nitrogen and carbon core electrons has been included, as well as other "small" effects, such as the diagonal Born-Oppenheimer correction, and basis set extrapolation, and corrections for higher-order correlation effects and scalar relativistic effects. Fundamental vibrational frequencies have been computed using standard second-order perturbation theory as well as variational methods. Comparison with the available experimental data is presented and discussed. The implications of our research for the astronomical observation of molecular anions will be discussed.

Lee, Timothy J.↗
NASA NTRS1975

Application of remote sensing for prediction and detection of thermal pollution, phase 2

The development of a predictive mathematical model for thermal pollution in connection with remote sensing measurements was continued. A rigid-lid model has been developed and its application to far-field study has been completed. The velocity and temperature fields have been computed for different atmospheric conditions and for different boundary currents produced by tidal effects. In connection with the theoretical work, six experimental studies of the two sites in question (Biscayne Bay site and Hutchinson Island site) have been carried out. The temperature fields obtained during the tests at the Biscayne Bay site have been compared with the predictions of the rigid-lid model and these results are encouraging. The rigid-lid model is also being applied to near-field study. Preliminary results for a simple case have been obtained and execution of more realistic cases has been initiated. The development of a free-surface model also been initiated. The governing equations have been formulated and the computer programs have been written.

Veziroglu, T. N.↗
NASA NTRS1985

Multidimensional Modeling of Atmospheric Effects and Surface Heterogeneities on Remote Sensing

The overall goal of this project is to establish a modeling capability that allows a quantitative determination of atmospheric effects on remote sensing including the effects of surface heterogeneities. This includes an improved understanding of aerosol and haze effects in connection with structural, angular, and spatial surface heterogeneities. One important objective of the research is the possible identification of intrinsic surface or canopy characteristics that might be invariant to atmospheric perturbations so that they could be used for scene identification. Conversely, an equally important objective is to find a correction algorithm for atmospheric effects in satellite-sensed surface reflectances. The technical approach is centered around a systematic model and code development effort based on existing, highly advanced computer codes that were originally developed for nuclear radiation shielding applications. Computational techniques for the numerical solution of the radiative transfer equation are adapted on the basis of the discrete-ordinates finite-element method which proved highly successful for one and two-dimensional radiative transfer problems with fully resolved angular representation of the radiation field.

Gerstl, S. A. W.↗
NASA NTRS1988

Structural identification and damage assessment of large space structures

Two different methods are proposed for identifying the structural properties of large orbiting space structures under ordinary service loads, and for assessing potential damage due to impact or other extreme loadings. It is shown that the behavior of a structure in a weightless environment is nonlinear due to unloaded or lightly loaded connections, an effect which not only complicates structural control, but makes the problem of system identification more difficult than for ground based systems. Both proposed methods assume that the structure is subjected to loads imposed by prescribed self stressing systems sufficient to produce repeatable internal force systems in the structure. The first method is based on statical response and requires a survey of structural displacements produced by the self stressing systems. The displacements do not have to be determined completely (i.e., in three directions at each connection), but more displacement information produces more accurate structural stiffness information. It is anticipated that displacement measurements will be taken using on-board laser measurement devices. The second technique employs dynamic stress wave measurement techniques using on-board loading devices and strain gages to track stress wave propagation through the space structure. This approach, which is in its early stages of development, relies on an analysis of transit times of impulsive stress waves and changes in transit times and wave forms due to changes in structural parameters.

Nelson, Richard B.↗
NASA NTRS1973

Doppler broadening effect on collision cross section functions - Deconvolution of the thermal averaging

The surprising feature of the Doppler problem in threshold determination is the 'amplification effect' of the target's thermal energy spread. The small thermal energy spread of the target molecules results in a large dispersion in relative kinetic energy. The Doppler broadening effect in connection with thermal energy beam experiments is discussed, and a procedure is recommended for the deconvolution of molecular scattering cross-section functions whose dominant dependence upon relative velocity is approximately that of the standard low-energy form.

Bernstein, R. B.↗
NASA NTRS1980

Electro-optics laboratory evaluation: Deutsch optical waveguide connectors

A description of a test program evaluating the performance of an optical waveguide connector system is presented. Both quality and effectiveness of connections made in an optical fiber, performance of the equipment used and applicability of equipment and components to field conditions are reviewed.

Source record↗
NASA NTRS1980

Redundant operation of counter modules

A technique for the redundant operation of counter modules is described. Redundant operation is maintained by detecting the zero state of each counter and clearing the other to that state, thus periodically resynchronizing the counters, and obtaining an output from both counters through AC coupled diode-OR gates. Redundant operation of counter flip flops is maintained in a similar manner, and synchronous operation of redundant squarewave clock generators of the feedback type is effected by connecting together the feedback inputs of the squarewave generators through a coupling resistor, and obtaining an output from both generators through AC coupled diode-OR gates.

Nagano, S.↗
NASA NTRS1982

Dynamical constraints on the formation and evolution of planetary bodies

The present investigation is concerned with a number of inferences as to the origin of planetary bodies, taking into account the present dynamical state of the solar system and some of the limitations which apply to the considered conclusions. Attention is given to the dynamical processes, specifically those processes which may have influenced the orbital or rotational properties of the planets and satellites. Collisional processes are explored, taking into consideration orbital spacing, planetary rotation, and stochastic effects. In connection with a discussion of the evolution of rotational motion, spin state evolution is investigated along with spin axis precession and resonance variation, and the Cassini states. The evolution of planetary orbits is also studied. The subjects considered are related to tides, secular resonances, disk dynamics, and disk-satellite interactions.

Harris, A. W.↗
NASA NTRS1983

Economic competitiveness of fuel cell onsite integrated energy systems

The economic competitiveness of fuel cell onsite integrated energy systems (OS/IES) in residential and commercial buildings is examined. The analysis is carried out for three different buildings with each building assumed to be at three geographic locations spanning a range of climatic conditions. Numerous design options and operating strategies are evaluated and two economic criteria are used to measure economic performance. In general the results show that fuel cell OS/IES's are competitive in most regions of the country if the OS/IES is properly designed. The preferred design is grid connected, makes effective use of the fuel cell's thermal output, and has a fuel cell powerplant sized for the building's base electrical load.

Bollenbacher, G.↗
NASA NTRS1984

Wind turbine generator interaction with conventional diesel generators on Block Island, Rhode Island. Volume 1: Executive summary

Primary results are summarized for a three-part study involving the effects of connecting a MOD-OA wind turbine generator to an isolated diesel power system. The MOD-OA installation considered was the third of four experimental nominal 200 kW wind turbines connected to various utilities under the Federal Wind Energy Program and was characterized by the highest wind energy penetration levels of four sites. The study analyses address: fuel displacement, dynamic interaction, and three modes of reactive power control. These analyses all have as their basis the results of the data acquisition program conducted on Block Island, Rhode Island.

Wilreker, V. F.↗
NASA NTRS1992

Computation of near-minimum-time maneuvers of flexible structures by parameter optimization

Near-minimum-time attitude maneuvers of space structures as well as ground based test articles are considered. Switching nature of the controls for rigid body maneuvers are illustrated using a control-cube and a critical control axis of rotation. The presence of torque smoothing and where appropriate, gravitational effects and connections to other bodies are explicitly included in the mathematical models of the systems to be optimized. A maximum fuel consumption constraint is included besides the required terminal conditions on attitude and angular velocities. The switch times, maximum thrust magnitudes, and smoothing parameters are determined using the Sequential Quadratic Programming method for parameter optimization. Results indicating attitude and angular velocity histories, thruster forces, and structural vibrations are presented for three, four, and five switch maneuvers, as well as maneuvers that involve large coasting arcs.

Vadali, S. R.↗
NASA NTRS1992

Concerted hydrogen atom exchange between three HF molecules

We have investigated the termolecular reaction involving concerted hydrogen exchange between three HF molecules, with particular emphasis on the effects of correlation at the various stationary points along the reaction. Using an extended basis, we have located the geometries of the stable hydrogen-bonded trimer, which is of C(sub 3h) symmetry, and the transition state for hydrogen exchange, which is of D(sub 3h) symmetry. The energies of the exchange reation were then evaluated at the correlated level, using a large atomic natural orbital basis and correlating all valence electrons. Several correlation treatments were used, namely, configration interaction with single and double excitations, coupled-pair functional, and coupled-cluster methods. We are thus able to measure the effect of accounting for size-extensivity. Zero-point corrections to the correlated level energetics were determined using analytic second derivative techniques at the SCF level. Our best calculations, which include the effects of connected triple excitations in the coupled-cluster procedure, indicate that the trimer is bound by 9 +/- 1 kcal/mol relative to three separate monomers, in excellent agreement with previous estimates. The barrier to concerted hydrogen exchange is 15 kcal/mol above the trimer, or only 4.7 kcal/mol above three separated monomers. Thus the barrier to hydrogen exchange between HF molecules via this termolecular process is very low.

Komornicki, Andrew↗
NASA NTRS1992

An extensive ab initio study of the structures, vibrational spectra, quadratic force fields, and relative energetics of three isomers of Cl2O2

Quantum mechanical computational methods are employed for an ab initio investigation of: (1) the molecular properties of the lowest isomers of the ClO dimer; and (2) predicted molecular and thermochemical properties. Techniques employed include electron correlation and particularly singles and doubles coupled-cluster (CCSD) theory with or without perturbational estimates of the effects of connected triple excitations. The isomers ClOClO and ClClO2 are found to have higher energies than the ClOOCl isomer, and the theoretical vibrational frequencies of the isomers are well correlated with experimental data. Experimental values of the heat of formation for the isomers are also compared with calculations based on an isodesmic reaction with Cl2O, H2O, and HOOH.

Lee, Timothy J.↗
NASA NTRS1992

Ab initio study of the molecular structure and vibrational spectrum of nitric acid and its protonated forms

The equilibrium structures, harmonic vibrational frequencies, IR intensities, and relative energetics of HNO3 and its protonated form H2NO3+ were investigated using double-zeta plus polarization and triple-zeta plus polarization basis sets in conjunction with high-level ab initio methods. The latter include second-order Moller-Plesset perturbation theory, the single and double excitation coupled cluster (CCSD) methods, a perturbational estimate of the effects of connected triple excitations (CCSD(T)), and the self-consistent field. To determine accurate energy differences CCSD(T) energies were computed using large atomic natural orbital basis sets. Four different isomers of H2NO3+ were considered. The lowest energy form of protonated nitric acid was found to correspond to a complex between H2O and NO2+, which is consistent with earlier theoretical and experimental studies.

Lee, Timothy J.↗
NASA NTRS1993

Ab initio characterization of ClOOH - Implications for atmospheric chemistry

The equilibrium structure, dipole moment, harmonic vibrational frequencies, and infrared intensities of ClOOH are determined using the CCSD(T) (singles and doubles coupled-cluster theory plus a perturbational estimate of the effects of connected triple excitations) electronic structure method in conjunction with a TZ2P (triple xi plus double polarization) basis set. The heat of formation of CIOOH is determined (using two different isodesmic reactions) to be +1.5 +/- 1 kcal/mol at 0 K or +0.2 +/- 1 kcal/mol at 298.15 K. Using the computed heat of formation, we examined the stability of ClOOH with respect to the ClO + OH, ClOO + H, and HOO + Cl dissociation limits. Since ClOOH is found to be quite stable, it is argued that the chemistry of ClOOH should be included in any accurate modeling of the stratosphere.

Lee, Timothy J.↗