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At least 163 records · Page 9

A diagnostic for determining the quality of single-reference electron correlation methods

It was recently proposed that the Euclidian norm of the t(sub 1) vector of the coupled cluster wave function (normalized by the number of electrons included in the correlation procedure) could be used to determine whether a single-reference-based electron correlation procedure is appopriate. This diagnostic, T(sub 1) is defined for use with self-consistent-field molecular orbitals and is invariant to the same orbital rotations as the coupled cluster energy. T(sub 1) is investigated for several different chemical systems which exhibit a range of multireference behavior, and is shown to be an excellent measure of the importance of non-dynamical electron correlation and is far superior to C(sub 0) from a singles and doubles configuration interaction wave function. It is further suggested that when the aim is to recover a large fraction of the dynamical electron correlation energy, a large T(sub 1) (i.e., greater than 0.02) probably indicates the need for a multireference electron correlation procedure.

Lee, Timothy J.↗

Where is the continuum in lattice quantum chromodynamics?

A Monte Carlo calculation of the quark-liberating phase transition in lattice quantum chromodynamics is presented. The transition temperature as a function of the lattice coupling g does not scale according to the perturbative beta function for 6/g-squared less than 6.1. Finite-size scaling is used in analyzing the properties of the lattice system near the transition point.

Kennedy, A. D.↗

Embedded function methods for supersonic turbulent boundary layers

The development of embedded functions to represent the mean velocity and total enthalpy distributions in the wall layer of a supersonic turbulent boundary layer is considered. The asymptotic scaling laws (in the limit of large Reynolds number) for high speed compressible flows are obtained to facilitate eventual implementation of the embedded functions in a general prediction method. A self-consistent asymptotic structure is derived, as well as a compressible law of the wall in which the velocity and total enthalpy are logarithmic within the overlap zone, but in the Howarth-Dorodnitsyn variable. Simple outer region turbulence models are proposed (some of which are modifications of existing incompressible models) to reflect the effects of compressibility. As a test of the methodology and the new turbulence models, a set of self-similar outer region profiles is obtained for constant pressure flow; these are then coupled with embedded functions in the wall layer. The composite profiles thus obtained are compared directly with experimental data and good agreement is obtained for flows with Mach numbers up to 10.

He, J.↗

Work function determination of promising electrode materials for thermionic energy converters

The work function determinations of candidate materials for low temperature (1400 K) thermionics through vacuum emission tests are discussed. Two systems, a vacuum emission test vehicle and a thermionic emission microscope are used for emission measurements. Some nickel and cobalt based super alloys were preliminarily examined. High temperature physical properties and corrosion behavior of some super alloy candidates are presented. The corrosion behavior of sodium is of particular interest since topping cycles might use sodium heat transfer loops. A Marchuk tube was designed for plasma discharge studies with the carbide and possibly some super alloy samples. A series of metal carbides and other alloys were fabricated and tested in a special high temperature mass spectrometer. This information coupled with work function determinations was evaluated in an attempt to learn how electron bonding occurs in transition alloys.

Jacobson, D.↗

Variational Methods in Sensitivity Analysis and Optimization for Aerodynamic Applications

Variational methods (VM) sensitivity analysis, which is the continuous alternative to the discrete sensitivity analysis, is employed to derive the costate (adjoint) equations, the transversality conditions, and the functional sensitivity derivatives. In the derivation of the sensitivity equations, the variational methods use the generalized calculus of variations, in which the variable boundary is considered as the design function. The converged solution of the state equations together with the converged solution of the costate equations are integrated along the domain boundary to uniquely determine the functional sensitivity derivatives with respect to the design function. The determination of the sensitivity derivatives of the performance index or functional entails the coupled solutions of the state and costate equations. As the stable and converged numerical solution of the costate equations with their boundary conditions are a priori unknown, numerical stability analysis is performed on both the state and costate equations. Thereafter, based on the amplification factors obtained by solving the generalized eigenvalue equations, the stability behavior of the costate equations is discussed and compared with the state (Euler) equations. The stability analysis of the costate equations suggests that the converged and stable solution of the costate equation is possible only if the computational domain of the costate equations is transformed to take into account the reverse flow nature of the costate equations. The application of the variational methods to aerodynamic shape optimization problems is demonstrated for internal flow problems at supersonic Mach number range. The study shows, that while maintaining the accuracy of the functional sensitivity derivatives within the reasonable range for engineering prediction purposes, the variational methods show a substantial gain in computational efficiency, i.e., computer time and memory, when compared with the finite difference sensitivity analysis.

Ibrahim, A. H.↗

Radiative transitions involving the (2p2)(3 Pe) metastable autodetaching of H(-)

The absorption coefficient for the free-bound transition H (ls) + e(-)+ h omega yields H(-)(2 sq p,(3)P(e)) is calculated (together with the differential emission rate for the inverse process) using ls - 2s - 2p close coupling continuum wave functions and a Hylleraas bound state wave function. A maximum in the absorption and emission spectra is found to occur at a photon wavelength of 1219.5 A, which is 2 A closer to the Lyman alpha line than predicted by the calculations of Drake, and is in closer agreement with the stellar absorption feature identified by Heap and Stecher. The free-bound absorption process appears to be a significant source of continuous ultraviolet opacity.

Jacobs, V. L.↗

Head-eye tracking in two-dimensional pursuit tasks

The neurological control systems for the eye and head are studied by investigating dynamic eye and head rotations in two degrees of freedom using bandlimited, white noise stimuli, nominally wide field of view stimulus presentations of + or - 10 deg and power spectral analysis of the data to produce input/output transfer and coherence functions. Determined were frequency response characteristics of these systems, the linearity of the transfer functions in both coupled and decoupled vertical and horizontal stimulus/response reference axes and the amount of cross axis coupling present in system responses. A comparative study was also conducted to assess the differences in response characteristics between single axis and dual axis visual stimulation for the same subject.

Shirachi, D. K.↗

Polyatomic molecule vibrations

Polyatomic molecule vibrations are analyzed as harmonic vibrations along normal coordinates. The energy eigenvalues are found for linear and nonlinear symmetric triatomic molecules for valence bond models of the potential function with arbitrary coupling coefficients; such models can usually be fitted to observed energy levels with reasonably good accuracy. Approximate normal coordinates for the H2O molecule are discussed. Degenerate vibrational modes such as occur in CO2 are analyzed and expressions for Fermi resonance between close-lying states of the same symmetry are developed. The bending modes of linear triatomic molecules are expressed in terms of Laguerre polynomials in cylindrical coordinates as well as in terms of Hermite polynomials in Cartesian coordinates. The effects of large-amplitude bending such as occur in the C3 molecule are analyzed, along with anharmonic effects, which split the usually degenerate bending mode energy levels. Finally, the vibrational frequencies, degeneracies, and symmetry properties of XY3, X2Y2, and XY4 type molecules are discussed.

Source record↗

Effects of AP particle size on combustion response to crossflow

An analytical model is developed for the linearized velocity-coupled combustion response function. The model treats elements of response to perturbations in pressure, in composition due to the heterogeneity of composite propellants, and in crossflow velocity. The effects of AP particle size are accounted for in terms of effects on controlling ballistics properties and in terms of fluctuations in propellant composition. There are two facets of the crossflow problem: the effect of crossflow velocity on the various response elements, and the response to velocity perturbations. Both are dealt with in this paper. Important trends derived from series of parametric computations are described.

Cohen, N. S.↗

Deconfining phase transition and the continuum limit of lattice quantum chromodynamics

A large-scale Monte Carlo calculation is presented of the deconfining phase-transition temperature in lattice quantum chromodynamics without fermions. By using the Wilson action, it is found that the transition temperature as a function of the lattice coupling g is consistent with scaling behavior dictated by the perturbative beta function for 6/g-squared greater than 6.15.

Gottlieb, S. A.↗

Effectiveness of back-to-back testing

Three models of back-to-back testing processes are described. Two models treat the case where there is no intercomponent failure dependence. The third model describes the more realistic case where there is correlation among the failure probabilities of the functionally equivalent components. The theory indicates that back-to-back testing can, under the right conditions, provide a considerable gain in software reliability. The models are used to analyze the data obtained in a fault-tolerant software experiment. It is shown that the expected gain is indeed achieved, and exceeded, provided the intercomponent failure dependence is sufficiently small. However, even with the relatively high correlation the use of several functionally equivalent components coupled with back-to-back testing may provide a considerable reliability gain. Implications of this finding are that the multiversion software development is a feasible and cost effective approach to providing highly reliable software components intended for fault-tolerant software systems, on condition that special attention is directed at early detection and elimination of correlated faults.

Vouk, Mladen A.↗

Quantum fluctuations of the superconducting cosmic string

Quantum fluctuations of the proposed superconducting string with Bose charge carriers are studied in terms of the vortices on the string world sheet. In the thermodynamical limit, it is found that they appear in the form of free vortices rather than as bound pairs. This fluctuation mode violates the topological conservation law on which superconductivity is based. However, this limit may not be reached. The critical size of the superconducting string is estimated as a function of the coupling constants involved.

Zhang, Shoucheng↗

A tidal wind model for 85-120 km based on CIRA-86 - A feasibility study

The feasibility of deriving a climatology of the diurnal variations of the wind in the 85-120 km region from the tidal components of density, temperature and composition contained in the new COSPAR CIRA-86 is examined. The CIRA density and temperature model is employed to derive the eastward and northward pressure gradient forces that serve as the forcing functions in the coupled momentum equations. At midlatitudes, the model shows some of the general features observed in the radar tidal data, e.g., the dominant semidiurnal tide with increasing amplitude with height and clockwise (counterclockwise) rotation of the velocity vector seen in the Northern (Southern) Hemisphere.

Fleming, E. L.↗

Open-shell coupled-cluster theory

An efficient formulation of a recently proposed open-shell singles and doubles coupled-cluster (OCCSD) method is presented. This formulation is in terms of spatial orbital one- and two-electron integrals. Our new OCCSD method is based on 'symmetric spin orbitals' and is thus symmetric (or antisymmetric) in the spin indices. It therefore contains about half the number of independent parameters in the coupled-cluster wave function compared to other open-shell CCSD methods. It is shown that the formulation presented here contains less than half the number of n exp 6 steps (where n is the number of molecular orbitals) of other recently proposed open-shell CCSD methods. A new approach by which amplitudes in our method may be compared with amplitudes in a previous OCCSD method is examined.

Jayatilaka, Dylan↗

Dynamics explorer data analysis

Work in the following areas is discussed: plasma physics of the auroral acceleration region; electrodynamic coupling as a function of substorm phase and interplanetary magnetic field (IMF) direction; and particle injection in the magnetospheric cusp.

Reiff, Patricia H.↗

Application of CFD Analysis to Design Support and Problem Resolution for ASRM and RSRM

The use of Navier-Stokes CFD codes to predict the internal flow field environment in a solid rocket motor is a very important analysis element during the design phase of a motor development program. These computational flow field solutions uncover a variety of potential problems associated with motor performance as well as suggesting solutions to these problems. CFD codes have also proven to be of great benefit in explaining problems associated with operational motors such as in the case of the pressure spike problem with the STS-54B flight motor. This paper presents results from analyses involving both motor design support and problem resolution. The issues discussed include the fluid dynamic/mechanical stress coupling at field joints relative to significant propellant deformations, the prediction of axial and radial pressure gradients in the motor associated with motor performance and propellant mechanical loading, the prediction of transition of the internal flow in the motor associated with erosive burning, the accumulation of slag at the field joints and in the submerged nozzle region, impingement of flow on the nozzle nose, and pressure gradients in the nozzle region of the motor. The analyses presented in this paper have been performed using a two-dimensional axisymmetric model. Fluent/BFC, a three dimensional Navier-Stokes flow field code, has been used to make the numerical calculations. This code utilizes a staggered grid formulation along with the SIMPLER numerical pressure-velocity coupling algorithm. Wall functions are used to represent the character of the viscous sub-layer flow, and an adjusted k-epsilon turbulence model especially configured for mass injection internal flows, is used to model the growth of turbulence in the motor port. Conclusions discussed in this paper consider flow field effects on the forward, center, and aft propellant grains except for the head end star grain region of the forward propellant segment. The field joints and the submerged nozzle are discussed as well. Conclusions relative to both the design evaluation of the ASRM and the RSRM scenarios explaining the pressure spikes were based on the flow field solutions presented in this paper.

Dill, Richard A.↗

A measurement concept for hot-spot BRDFs from space

Several concepts for canopy hot-spot measurements from space have been investigated. The most promising involves active illumination and bistatic detection that would allow hot-spot angular distribution (BRDF) measurements from space in a search-light mode. The concept includes a pointable illumination source, such as a laser operating at an atmospheric window wavelength, coupled with a number of high spatial-resolution detectors that are clustered around the illumination source in space, receiving photons nearly coaxial with the reto-reflection direction. Microwave control and command among the satellite cluster would allow orienting the direction of the laser beam as well as the focusing detectors simultaneously so that the coupled system can function like a search light with almost unlimited pointing capabilities. The concept is called the Hot-Spot Search-Light (HSSL) satellite. A nominal satellite altitude of 600 km will allow hot-spot BRDF measurements out to about 18 degrees phase angle. The distributed are taking radiometric measurements of the intensity wings of the hot-spot angular distribution without the need for complex imaging detectors. The system can be operated at night for increased signal-to-noise ratio. This way the hot-spot angular signatures can be quantified and parameterized in sufficient detail to extract the biophysical information content of plant architectures.

Reflectivity↗