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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Explicit robust schemes for implementation of general principal value-based constitutive models

The issue of developing effective and robust schemes to implement general hyperelastic constitutive models is addressed. To this end, special purpose functions are used to symbolically derive, evaluate, and automatically generate the associated FORTRAN code for the explicit forms of the corresponding stress function and material tangent stiffness tensors. These explicit forms are valid for the entire deformation range. The analytical form of these explicit expressions is given here for the case in which the strain-energy potential is taken as a nonseparable polynomial function of the principle stretches.

Arnold, S. M.↗
NASA NTRS1993

Molecular processes in comets

A major effort was expended in developing procedures for calculating by quantum-mechanical methods the cross sections for the photodissociation of the hydroxyl radical OH. The molecule OH is the primary dissociation product of water and observations of OH when combined with a determination of the lifetime of OH in the solar radiation field can be used to calculate the rate of release of water from comets. There are many possible photodissociation channels whose efficiency depends upon the details of the spectrum of the radiation. We have calculated the potential energy curves of all the states of OH that can be reached by electric dipole absorption from the ground X(exp 2)(Pi) state by photons with energies up to about 12 eV.

Dalgarno, A.↗
NASA NTRS1992

Calculations of ion-molecule deuterium fractionation reactions involving HD

Gas-phase chemical models of deuterium fractionation in dense interstellar clouds utilize a small number of exothermic reactions to achieve fractionation. Although HD is a major repository of deuterium, it appears not to exchange deuterium with many molecular ions. Useful semiquantitative reasons have been given for the unusual lack of reactivity of exothermic ion-HD deuterium exchange systems, but quantum chemical studies are needed to understand these ideas in more detail and to determine if the lack of reactivity pertains at very low temperatures not studied in the laboratory, or whether tunneling can drive the reactions. Accordingly, the potential energy surfaces of three representative ion-molecule exchange reactions involving protonated ions and HD have been investigated with ab initio quantum chemical techniques. Our results generally confirm the semiquantitative picture as to which reactions are likely to occur and show that tunneling at low temperatures is unlikely to alter this picture.

Maluendes, Sergio A.↗
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 NTRS1993

On solving the irregularly-shaped plate buckling problem

This paper develops methods for finding critical buckling loads of isotropic plates. In particular, this paper is motivated by the lack of tabular data for non-rectangular plates such as general trapezoids. High order displacement functions are used, and boundary conditions are imposed by utilizing the Lagrange multiplier method, which allows for a variety of constraint conditions. The element is derived with the use of minimum potential energy and subparametric mappings. An example is given, and several test cases are presented to show the validity of the approach in the one element case.

Smith, James P.↗
NASA NTRS1993

The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O + H2 yields OH + H

Accurate quantum mechanical dynamics calculations are reported for the reaction probabilities of O(3P) + H2 yields OH + H with zero total angular momentum on a single potential energy surface. The results show that the reactive flux is gated by quantized transition states up to the highest energy studied, which corresponds to a total energy of 1.90 eV. The quantized transition states are assigned and compared to vibrationally adiabatic barrier maxima; their widths and transmission coefficients are determined; and they are classified as variational, supernumerary of the first kind, and supernumerary of the second kind. Their effects on state-selected and state-to-state reactivity are discussed in detail.

Chatfield, David C.↗
NASA NTRS1992

Robust linear quadratic designs with respect to parameter uncertainty

The authors derive a linear quadratic regulator (LQR) which is robust to parametric uncertainty by using the overbounding method of I. R. Petersen and C. V. Hollot (1986). The resulting controller is determined from the solution of a single modified Riccati equation. It is shown that, when applied to a structural system, the controller gains add robustness by minimizing the potential energy of uncertain stiffness elements, and minimizing the rate of dissipation of energy through uncertain damping elements. A worst-case disturbance in the direction of the uncertainty is also considered. It is proved that performance robustness has been increased with the robust LQR when compared to a mismatched LQR design where the controller is designed on the nominal system, but applied to the actual uncertain system.

Douglas, Joel↗
NASA NTRS1993

A new method for the calculation of photodissociation cross sections

A time-independent quantum mechanical approach to the calculation of photodissociation cross sections is developed. The method is based on the use of a discrete variable representation and the application of absorbing boundary conditions. Both total photodissociation cross sections and partial cross sections (hence product state distributions) are obtained using the same basic technique, but the calculation is particularly efficient when only the former quantity is required. The method is applied to the photodissociation of HCl(+) for which accurate potential energy curves and dipole moment functions are available, to the photodissociation of ClCN which is a direct process, involving a single excited electrosonic state, and to the photodissociation of ICN, which involves several strongly coupled excited electronic states.

Seideman, Tamar↗
NASA NTRS1993

Mesoscale characteristics of monsoonal convection and associated stratiform precipitation

Observations undertaken on 12 January 1990 at Darwin (Australia) are used to document the structure of a monsoonal rainband in a low convective available potential energy low-shear tropical environment. Dual-Doppler radar analyses are employed to investigate the structure and kinematics of the convective and stratiform regions. A system with the characteristics of a relatively short-lived squall line in which warm rain processes play a significant role in the production of precipitation is evident. Planetary boundary layer cold-pool production is important in the organization and motion of the system. A trailing stratiform region is evident with a mean updraft-downdraft circulation, but is composed of in situ decaying convective cells. A storm-relative mesoscale cyclonic circulation is also observed within the stratiform cloud. This vortex was maintained by thermodynamically induced midlevel convergence, convectively generated storm-scale circulations, and their interaction with the background monsoon flow.

Keenan, Thomas D.↗
NASA NTRS1993

Theoretical characterization of the reaction CH3 + OH yields CH3OH yields products - The (1)CH2 + H2O, H2 + HCOH, and H2 + H2CO channels

The potential energy surface (PES) for the CH3OH system has been characterized for the (1)CH2 + H2O, H2 + HCOH, and H2 + H2CO product channels using complete-active-space self-consistent-field (CASSCF) gradient calculations to determine the stationary point geometries and frequencies followed by CASSCF/internally contracted configuration-interaction (CCI) calculations to refine the energetics. The (1)CH2 + H2O channel is found to have no barrier. The long range interaction is dominated by the dipole-dipole term, which orients the respective dipole moments parallel to each other but pointing in opposite directions. At shorter separations there is a dative bond structure in which a water lone pair donates into the empty 'a' orbital of CH2. Subsequent insertion of CH2 into an OH bond of water have barriers located at -5.2 kcal/mol and 1.7 kcal/mol, respectively, with respect to CH3 + OH. From comparison of the computed energetics of the reactants and products to known thermochemical data it is estimated that the computed PES is accurate to plus or minus 2 kcal/mol.

Walch, Stephen P.↗
NASA NTRS1993

Condensed-matter energetics from diatomic molecular spectra

Analyses of molecular spectra and compression data from crystals show that a single function successfully describes the dependence on interatomic separation of both the potential energy of diatomic molecules and the cohesive binding energy of condensed matter. The empirical finding that one function describes interatomic energies for such diverse forms of matter and over a wide range of conditions can be used to extend condensed-matter equations of state but warrants further theoretical study.

Kim, In H.↗
NASA NTRS1993

Comparison of cross sections from the quasi-classical trajectory method and the j(z)-conserving centrifugal sudden approximation with accurate quantum results for an atom-rigid nonlinear polyatomic collision

We report the results of a series of calculations of state-to-state integral cross sections for collisions between O and nonvibrating H2O in the gas phase on a model nonreactive potential energy surface. The dynamical methods used include converged quantum mechanical scattering calculations, the j(z) conserving centrifugal sudden (j(z)-CCS) approximation, and quasi-classical trajectory (QCT) calculations. We consider three total energies 0.001, 0.002, and 0.005 E(h) and the nine initial states with rotational angular momentum less than or equal to 2 (h/2 pi). The j(z)-CCS approximation gives good results, while the QCT method can be quite unreliable for transitions to specific rotational sublevels. However, the QCT cross sections summed over final sublevels and averaged over initial sublevels are in better agreement with the quantum results.

Schwenke, David W.↗
NASA NTRS1993

Theoretical characterization of the reaction NH2 + O yields products

The potential energy surface for NH2+O has been characterized using complete active space self-consistent field (CASSCF)/derivative calculations to determine stationary point geometries and frequencies followed by internally contracted configuration interaction (ICCI) calculations to determine the energetics. The calculations predict a NO bond strength of 85.8 kcal/mol for NH2O. The barrier for isomerization of NH2O to trans-HNOH is predicted to be 48.0 kcal/mol and the barriers for H+HNO forming NH2O and NHOH are predicted to be 2.1 and 8.3 kcal/mol, respectively (all corrected for zero-point energy). The computed heats of formation for NH2O and cis- and trans-HNOH are in good agreement with the present results. The barrier for H + HNO yields H2 + NO is computed to be about 0.3 kcal/mol.

Walch, Stephen P.↗
NASA NTRS1948

Shear Lag in a Plywood Sheet-stringer Combination Used for the Chord Member of a Box Beam

Theoretical and experimental investigations were made of the distribution of strains in a plywood sheet-stringer combination used as the chord member of a box beam acted upon by bending loads. The theoretical solution was obtained with the help of the principle of minimum potential energy and certain simplifying assumptions. Strain measurements were made on a build-up box beam by means of electrical-resistance strain gages connected with strain indicators. A very satisfactory agreement between the theoretical and experimental strains was obtained.

LOADS - BEAMS, BOX↗
NASA NTRS1951

Torsion and transverse bending of cantilever plates

The problem of combined bending and torsion of cantilever plates of variable thickness, such as might be considered for solid thin high-speed airplane or missile wings, is considered in this paper. The deflections of the plate are assumed to vary linearly across the chord; minimization of the potential energy by means of the calculus of variations then leads to two ordinary linear differential equations for the bending deflections and the twist of the plate. Because the cantilever is analyzed as a plate rather than as a beam, the effect of constraint against axial warping in torsion is inherently included. The application of this method to specific problems involving static deflection, vibration, and buckling of cantilever plates is presented. In the static-deflection problems, taper and sweep are considered.

WINGS, SOLID↗
NASA NTRS1993

Collision-induced squeezing in a harmonic oscillator

The concept of squeezing has so far been applied mainly to light, as is evidenced by the number of research works on the subject of squeezed light. Since, in quantum mechanics, both light and the simple harmonic oscillator are described within the same mathematical framework, there is of course no difficulty in applying the concept to the simple harmonic oscillator as well. In fact, the theoretical development of squeezed states and squeezed light owes much to the physical insights that one obtains as the analogy between light and the harmonic oscillator is exploited. The example presented shows clearly that two states with different phases in general have different degrees of squeezing, even if they have the same state distribution. This means that, even if one considers collision processes that produce the same state distribution, the degree of squeezing obtained during and after the collisions can be quite different, depending on how the phases phi(sub n) of the probability amplitudes develop in time as the collisions proceed. It is therefore evident that, for a detailed study of collision-induced squeezing, further study on the time development of the phases in collisions and its relation to collision parameters such as potential energy surfaces and collision energy is needed.

Lee, Hai-Woong↗
NASA NTRS1993

Mechanical and thermal buckling analysis of sandwich panels under different edge conditions

By using the Rayleigh-Ritz method of minimizing the total potential energy of a structural system, combined load (mechanical or thermal load) buckling equations are established for orthotropic rectangular sandwich panels supported under four different edge conditions. Two-dimensional buckling interaction curves and three dimensional buckling interaction surfaces are constructed for high-temperature honeycomb-core sandwich panels supported under four different edge conditions. The interaction surfaces provide easy comparison of the panel buckling strengths and the domains of symmetrical and antisymmetrical buckling associated with the different edge conditions. Thermal buckling curves of the sandwich panels also are presented. The thermal buckling conditions for the cases with and without thermal moments were found to be identical for the small deformation theory. In sandwich panels, the effect of transverse shear is quite large, and by neglecting the transverse shear effect, the buckling loads could be overpredicted considerably. Clamping of the edges could greatly increase buckling strength more in compression than in shear.

Ko, William L.↗
NASA NTRS1993

CAPE for CaPE

In an effort to improve short-term forecasting for the Kennedy Space Center region, Holle et al. (1992) investigated the effects of low level wind regimes on the distribution of cloud-to-ground lightning in central Florida. With a study period of 455 days, Holle et al. (1992) found 'southwest flow contributed 66 percent of the total network flashes while also occurring on the most days (142).' Relationships among mesoscale thermodynamic variables and precipitation and/or lightning have been addressed in previous studies in Canada and the Tennessee valley. Zawadzki et al. (1981) found 'soundings, surface pressure, temperature and humidity obtained from a standard observation network were correlated with rain rates given by raingages and radar.' Buechler et al. (1990) found 'a fair relationship between CAPE (convective available potential energy) and daily cloud-to-ground activity' with a correlation coefficient of r = 0.68. The present research will investigate the relationships among rainfall, cloud-to-ground (CG) lightning, CAPE, and low level wind flow using data collected during the CaPE (Convection and Precipitation/Electrification Experiment) field program. The CaPE field program was conducted in east central Florida from July 8, 1991 to August 18, 1991.

Brooks, Joni↗