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At least 775 records · Page 43

Theoretical study of transition-metal ions bound to benzene

Theoretical binding energies are reported for all first-row and selected second-row transition metal ions (M+) bound to benzene. The calculations employ basis sets of at least double-zeta plus polarization quality and account for electron correlation using the modified coupled-pair functional method. While the bending is predominantly electrostatic, the binding energies are significantly increased by electron correlation, because the donation from the metal d orbitals to the benzene pi* orbitals is not well described at the self-consistent-field level. The uncertainties in the computed binding energies are estimated to be about 5 kcal/mol. Although the calculated and experimental binding energies generally agree to within their combined uncertainties, it is likely that the true binding energies lie in the lower portion of the experimental range. This is supported by the very good agreement between the theoretical and recent experimental binding energies for AgC6H6(+).

Bauschlicher, Charles W., Jr.↗

Viscoplasticity with Creep and Plasticity Bounds

A viscoplastic theory is developed that reduces analytically to creep theory under steady-state conditions and becomes plasticity theory at its rate-independent bound. A viscoplastic model is then constructed by defining material functions that have close ties to the physics of inelasticity. As a consequence, this model is characterized easily - only steady-state creep data, saturated hysteresis loops, and monotonic stress/strain curves are required. The general applicability of the model is demonstrated by the characterization of three f.c.c. metals. A variety of validation experiments is also provided.

Freed, Alan D.↗

Optimal material selection using branch and bound techniques

A methodology for structural synthesis is presented in which the optimal material selection for the structural members is treated in terms of (0,1) variables. Structural member sizes and material selection variables are treated simultaneously as design variables. Optimization is carried out by generating and solving a sequence of explicit approximate problems using a branch and bound strategy. Intermediate design variables and intermediate response quantities are used to enhance the quality of the approximate design problems. Numerical results for example problems are presented to illustrate the efficiency of the design procedure set forth.

Sepulveda, A. E.↗

Explicit asymmetric bounds for robust stability of continuous and discrete-time systems

The problem of robust stability in linear systems with parametric uncertainties is considered. Explicit stability bounds on uncertain parameters are derived and expressed in terms of linear inequalities for continuous systems, and inequalities with quadratic terms for discrete-times systems. Cases where system parameters are nonlinear functions of an uncertainty are also examined.

Gao, Zhiqiang↗

Observation of a two-vibron bound-to-unbound transition in solid deuterium at high pressure

We have observed a two-vibron bound-to-unbound transition in solid D2 by Raman scattering at a pressure of 34(2) GPa. We investigated the transition by increasing the vibron bandwidth, through the application of pressure, until it dominated the intramolecular anharmonicity. We present an analysis of a simple Hamiltonian that gives the experimental bivibron binding energy and the critical bandwidth-to-anharmonicity ratio. Our results indicate that while the vibron bandwidth increases markedly with pressure, the anharmonicity remains constant.

Eggert, Jon H.↗

Extension of the Parker bound on the flux of magnetic monopoles

The Parker bound on the flux of magnetic monopoles is extended and strengthened. A new limit on the survival and growth of a small galactic seed field is obtained which rules out the possibility that monopoles much lighter than 10 exp 17 GeV/sq c can provide the closure density of the universe.

Adams, Fred C.↗

Reynolds stress calculations of homogeneous turbulent shear flow with bounded energy states

Reynolds stress calculations of homogeneous turbulent shear flow are conducted with a second-order closure model modified to account for nonequilibrium vortex stretching in the dissipation rate transport equation as recently proposed by Bernard and Speziale (1992). As with the earlier reported K-epsilon model calculations incorporating this vortex stretching effect, a production-equals-dissipation equilibrium is obtained with bounded turbulent kinetic energy and dissipation. However, this equilibrium is now not achieved until the dimensionless time St greater than 60 - an elapsed time that is at least twice as large as any of those considered in previous numerical and physical experiments on homogeneous shear flow. Direct quantitative comparisons between the model predictions and the results of experiments are quite favorable. In particular, it is shown that the inclusion of this nonequilibrium vortex stretching effect has the capability of explaining the significant range of production to dissipation ratios observed in experiments.

Speziale, Charles G.↗

Direct simulation of compressible wall-bounded turbulence

When analyzing many turbulent flows, the effects of compressibility can be neglected. Even some relatively high-speed flows, such as boundary layers generated by a supersonic aircraft, produce turbulent statistics that are similar to those found for the incompressible case. There are other situations, however, in which the non-zero divergence of the turbulence leads to behavior that is fundamentally different from that found at constant density. Examples include flows created by internal combustion engines, hypersonic flight, and supersonic combustion. It is with instances such as these that this project is concerned. In particular, we are interested in the effects of compressibility on turbulence near a smooth solid constant temperature surface; our primary objective is an increased physical understanding that can be used to improve turbulence models of wall-bounded compressible flows. With this in mind, we have begun a direct numerical simulation (DNS) study of turbulence in a plane channel. Because all of the relevant spatial and temporal scales are to be resolved, the simulations require no subgrid scale parameterization. The DNS code developed by Buell to study compressible plane Couette flow was modified to solve the compressible Navier-Stokes equations in the plane channel. The channel was chosen over the Couette flow for two reasons: (1) to avoid using the very large streamwise domains needed to adequately capture the large Couette vortical structures; and (2) to make use of previous experience by considering the compressible version of a well established case and isolate finite Mach number effects by comparing to the incompressible channel.

Coleman, Gary N.↗

Bounds and Simulation Results of 32-ary and 64-ary Quadrature Amplitude Modulation for Broadband-ISDN via Satellite

Union bounds and Monte Carlo simulation Bit-Error-Rate (BER) performance results are presented for various 32-ary and 64-ary Quadrature Amplitude Modulation (QAM) schemes. Filtered and unfiltered modulation formats are compared for the best packing arrangement in peak power limited systems. It is verified that circular constellations which populate as many symbols as possible at the peak magnitude offer the best performance. For example: a 32-ary QAM scheme based on concentric circles offers about 1.05 dB better peak power improvement at a BER of 10(exp -6) over the scheme optimized for average power using triangular symbol packing. This peak power improvement increases to 1.25 dB for comparable 64-ary QAM schemes. This work serves as a precursor to determine the feasibility of a combined modem/codec that can accommodate Broadband Integrated Services Digital Network (B-ISDN) at a rate of 155.52 Mbps through typical transponder bandwidths of 36 MHz and 54 MHz.

Kifle, Muli↗

Lazy checkpoint coordination for bounding rollback propagation

Independent checkpointing allows maximum process autonomy but suffers from potential domino effects. Coordinated checkpointing eliminates the domino effect by sacrificing a certain degree of process autonomy. In this paper, we propose the technique of lazy checkpoint coordination which preserves process autonomy while employing communication-induced checkpoint coordination for bounding rollback propagation. The introduction of the notion of laziness allows a flexible trade-off between the cost for checkpoint coordination and the average rollback distance. Worst-case overhead analysis provides a means for estimating the extra checkpoint overhead. Communication trace-driven simulation for several parallel programs is used to evaluate the benefits of the proposed scheme for real applications.

Wang, Yi-Min↗

Modeling of Wall-Bounded Complex Flows and Free Shear Flows

Various wall-bounded flows with complex geometries and free shear flows have been studied with a newly developed realizable Reynolds stress algebraic equation model. The model development is based on the invariant theory in continuum mechanics. This theory enables us to formulate a general constitutive relation for the Reynolds stresses. Pope was the first to introduce this kind of constitutive relation to turbulence modeling. In our study, realizability is imposed on the truncated constitutive relation to determine the coefficients so that, unlike the standard k-E eddy viscosity model, the present model will not produce negative normal stresses in any situations of rapid distortion. The calculations based on the present model have shown an encouraging success in modeling complex turbulent flows.

Shih, Tsan-Hsing↗

Trellis complexity bounds for decoding linear block codes

We consider the problem of finding a trellis for a linear block code that minimizes one or more measures of trellis complexity. The domain of optimization may be different permutations of the same code or different codes with the same parameters. Constraints on trellises, including relationships between the minimal trellis of a code and that of the dual code, are used to derive bounds on complexity. We define a partial ordering on trellises: If a trellis is optimum with respect to this partial ordering, if has the desirable property that it simultaneously minimizes all of the complexity measures examined. We examine properties of such optimal trellises and give examples of optimal permutations of codes, most notably the (48,24,12) quadratic residue code.

Kiely, A. B.↗

The conductive propagation of nuclear flames. 2: Convectively bounded flames in C + O and O + Ne + Mg cores

We determine the speeds, and many other physical properties, of flame fronts that propagate inward into degenerate and semidegenerate cores of carbon and oxygen (CO) and neon and oxygen (NeOMg) white dwarfs when such flames are bounded on their exterior by a convective region. Combustion in such fronts, per se, is incomplete, with only a small part of the initial mass function burned. A condition of balanced power is set up in the star where the rate of energy emitted as neutrinos from the convective region equals the power available from the unburned fuel that crosses the burning front. The propagation of the burning front itself is in turn limited by the temperature at the base of the convective shell, while cannot greatly exceed the adiabatic value. Solving for consistency between these two conditions gives a unique speed for the flame. Typical values for CO white dwarfs are a few hundredths of a centimeter per second. Flames in NeOMg mixtures are slower. Tables are presented in a form that can easily be implemented in stellar evolution codes and yield the rate at which the convective shell advances into the interior. Combining these velocities with the local equations for stellar structure, we find a minimum density for each gravitational potential below with the local equations for stellar structure, we find a minimum density for each gravitational potential below which the flame cannot propagate, and must die. Although detailed stellar models will have to be constructed to reslove some issues conclusively, our results that a CO white dwarf inginted at its edge will not burn carbon all the way to its center unless the mass of the white dwarf exceeds 0.8 solar mass. On the other hand, it is difficult to ignite carbon burning by compression alone anywhere in a white dwarf whose mass does not exceed 1.0 solar mass. Thus, compressionally ignited shell carbon burning in an accerting CO dwarf almost certainly propagates all the way to the center of the star. Implications for neutron star formation, and Type Ia supernova models, are briefly discussed. These are also applicable to massive stars in the about 10-12 solar mass range which ignite neon burning off center.

Timmes, F. X.↗

One-photon annihilation of thermal positrons with bound atomic electrons

Direct one-photon annihilation rate of positrons with a bound atomic electron is evaluated in the nonrelativistic limit. The K- and L-shell contributions are estimated including the screening and effective Coulomb repulsion effects. The annihilation rate of thermal positrons is calculated for various temperatures. The total number of one-photon annihilation events in the interstellar medium is discussed. These results provide the directional and structural information for cosmic gamma-ray sources.

Jung, Young-Dae↗

Some Properties and Stability Results for Sector-Bounded LTI Systems

This paper presents necessary and sufficient conditions for a linear, time-invariant (LTI) system to be inside sector (n, b) in terms of linear matrix inequalities in its state-space realization matrices, which represents a generalization of similar conditions for bounded H(sub infinity)-norm systems. Further, a weaker definition of LTI systems strictly inside closed sector (a, b) is proposed, and state-space characterization of such systems is presented. Sector conditions for stability of the negative feedback interconnection of two LTI systems and for stability of LTI systems with feedback nonlinearities are investigated using the Lyapunov function approach. It is shown that the proposed weaker conditions for an LTI system to be strictly inside a sector are sufficient to establish closed-loop stability of these systems.

Gupta, Sandeep↗

Cramer-Rao Bound for Gaussian Random Processes and Applications to Radar Processing of Atmospheric Signals

Calculations of the exact Cramer-Rao Bound (CRB) for unbiased estimates of the mean frequency, signal power, and spectral width of Doppler radar/lidar signals (a Gaussian random process) are presented. Approximate CRB's are derived using the Discrete Fourier Transform (DFT). These approximate results are equal to the exact CRB when the DFT coefficients are mutually uncorrelated. Previous high SNR limits for CRB's are shown to be inaccurate because the discrete summations cannot be approximated with integration. The performance of an approximate maximum likelihood estimator for mean frequency approaches the exact CRB for moderate signal to noise ratio and moderate spectral width.

Frehlich, Rod↗

Bounded Error Schemes for the Wave Equation on Complex Domains

This paper considers the application of the method of boundary penalty terms ("SAT") to the numerical solution of the wave equation on complex shapes with Dirichlet boundary conditions. A theory is developed, in a semi-discrete setting, that allows the use of a Cartesian grid on complex geometries, yet maintains the order of accuracy with only a linear temporal error-bound. A numerical example, involving the solution of Maxwell's equations inside a 2-D circular wave-guide demonstrates the efficacy of this method in comparison to others (e.g. the staggered Yee scheme) - we achieve a decrease of two orders of magnitude in the level of the L2-error.

Abarbanel, Saul↗

Tidal Energy Available for Deep Ocean Mixing: Bounds from Altimetry Data

Maintenance of the large-scale thermohaline circulation has long presented a problem to oceanographers. Observed mixing rates in the pelagic ocean are an order of magnitude too small to balance the rate at which dense bottom water is created at high latitudes. Recent observational and theoretical work suggests that much of this mixing may occur in hot spots near areas of rough topography (e.g., mid-ocean ridges and island arcs). Barotropic tidal currents provide a very plausible source of energy to maintain these mixing processes. Topex/Poseidon (T/P) satellite altimetry data have made precise mapping of open ocean tidal elevations possible for the first time. We can thus obtain empirical, spatially localized, estimates of barotropic tidal dissipation. These provide an upper bound on the amount of tidal energy that is dissipated in the deep ocean, and hence is available for deep mixing. We will present and compare maps of open ocean tidal energy flux divergence, and estimates of tidal energy flux into shallow seas, derived from T/P altimetry data using both formal data assimilation methods and empirical approaches. With the data assimilation methods we can place formal error bars on the fluxes. Our results show that 20-25% of tidal energy dissipation occurs outside of the shallow seas, the traditional sink for tidal energy. This suggests that up to 1 TW of energy may be available from the tides (lunar and solar) for mixing the deep ocean. The dissipation indeed appears to be concentrated over areas of rough topography.

Egbert, Gary D.↗