Theory of electron transfer processes via chemisorbed intermediates: Part II. Current-potential characteristics

Current-potential characteristics are obtained numerically for a lone-adsorbate-mediated anodic charge transfer at the electrode-solution interface. An increase in the overpotential leads to the appearance of maxima in the anodic current-potential plots instead of the extended activationless region (i.e. a saturation current at large positive overpotentials) predicted by the direct heterogeneous outer-sphere anodic charge transfer process. A detailed analysis of the dependence of current-potential profiles and other kinetic parameters on various system parameters is also presented.

Modified Kirchhoffs theory of plates including transverse shear deformations

A primary flexure problem defined by Kirchhoff theory of plates in bending is considered. Significance of auxiliary function introduced earlier in the in-plane displacements in resolving Poisson-Kirchhoffs boundary conditions paradox is reexamined with reference to reported sixth order shear deformation theories, in particular, Reissner's theory and Hencky's theory. Sixth order modified Kirchhoff's theory is extended here to include shear deformations in the analysis. (C) 2011 Elsevier Ltd. All rights reserved.

Solvation dynamics in monohydroxy alcohols: Agreement between theory and different experiments

Recently three different experimental studies on ultrafast solvation dynamics in monohydroxy straight-chain alcohols (C-1-C-4) have been carried out, with an aim to quantify the time constant (and the amplitude) of the ultrafast component. The results reported are, however, rather different from different experiments. In order to understand the reason for these differences, we have carried out a detailed theoretical study to investigate the time dependent progress of solvation of both an ionic and a dipolar solute probe in these alcohols. For methanol, the agreement between the theoretical predictions and the experimental results [Bingemann and Ernsting J. Chem. Phys. 1995, 102, 2691 and Horng et al. J: Phys, Chern, 1995, 99, 17311] is excellent. For ethanol, propanol, and butanol, we find no ultrafast component of the time constant of 70 fs or so. For these three liquids, the theoretical results are in almost complete agreement with the experimental results of Horng et al. For ethanol and propanol, the theoretical prediction for ionic solvation is not significantly different from that of dipolar solvation. Thus, the theory suggests that the experiments of Bingemann and Ernsting and those of Horng et al. studied essentially the polar solvation dynamics. The theoretical studies also suggest that the experimental investigations of Joo et al. which report a much faster and larger ultrafast component in the same series of solvents (J. Chem. Phys. 1996, 104, 6089) might have been more sensitive to the nonpolar part of solvation dynamics than the polar part. In addition, a discussion on the validity of the present theoretical approach is presented. In this theory the ultrafast component arises from almost frictionless inertial motion of the individual solvent molecules in the force field of its neighbors.

Some recent advances in the theory of homogeneous isotropic turbulence

We review some advances in the theory of homogeneous, isotropic turbulence. Our emphasis is on the new insights that have been gained from recent numerical studies of the three-dimensional Navier Stokes equation and simpler shell models for turbulence. In particular, we examine the status of multiscaling corrections to Kolmogorov scaling, extended self similarity, generalized extended self similarity, and non-Gaussian probability distributions for velocity differences and related quantities. We recount our recent proposal of a wave-vector-space version of generalized extended self similarity and show how it allows us to explore an intriguing and apparently universal crossover from inertial- to dissipation-range asymptotics.

Strong shock approximation in the new theory of shock dynamics

This paper investigates the propagation of a strong shock into an inhomogeneous medium using the new theory of shock dynamics. The equations are simple to solve and involve no trial-and-error method commonly used in this case. The results compare favourably with earlier results obtained in the case of self-similar flows, which arise as a special case of this theory.

Mapping adaptive resonance theory onto ring and mesh architectures

In recent years, parallel computers have been attracting attention for simulating artificial neural networks (ANN). This is due to the inherent parallelism in ANN. This work is aimed at studying ways of parallelizing adaptive resonance theory (ART), a popular neural network algorithm. The core computations of ART are separated and different strategies of parallelizing ART are discussed. We present mapping strategies for ART 2-A neural network onto ring and mesh architectures. The required parallel architecture is simulated using a parallel architectural simulator, PROTEUS and parallel programs are written using a superset of C for the algorithms presented. A simulation-based scalability study of the algorithm-architecture match is carried out. The various overheads are identified in order to suggest ways of improving the performance. Our main objective is to find out the performance of the ART2-A network on different parallel architectures. (C) 1999 Elsevier Science B.V. All rights reserved.

Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model

The two-phase thermodynamic (2PT) model is used to determine the absolute entropy and energy of carbon dioxide over a wide range of conditions from molecular dynamics trajectories. The 2PT method determines the thermodynamic properties by applying the proper statistical mechanical partition function to the normal modes of a fluid. The vibrational density of state (DoS), obtained from the Fourier transform of the velocity autocorrelation function, converges quickly, allowing the free energy, entropy, and other thermodynamic properties to be determined from short 20-ps MD trajectories. The anharmonic effects in the vibrations are accounted for by the broadening of the normal modes into bands from sampling the velocities over the trajectory. The low frequency diffusive modes, which lead to finite DoS at zero frequency, are accounted for by considering the DoS as a superposition of gas-phase and solid-phase components (two phases). The analytical decomposition of the DoS allows for an evaluation of properties contributed by different types of molecular motions. We show that this 2PT analysis leads to accurate predictions of entropy and energy of CO2 over a wide range of conditions (from the triple point to the critical point of both the vapor and the liquid phases along the saturation line). This allows the equation of state of CO2 to be determined, which is limited only by the accuracy of the force field. We also validated that the 2PT entropy agrees with that determined from thermodynamic integration, but 2PT requires only a fraction of the time. A complication for CO2 is that its equilibrium configuration is linear, which would have only two rotational modes, but during the dynamics it is never exactly linear, so that there is a third mode from rotational about the axis. In this work, we show how to treat such linear molecules in the 2PT framework.

Mean-field theory of charge ordering and phase transitions in the colossal-magnetoresistive manganites

We study phase transitions in the colossal-magnetoresistive manganites by using a mean-field theory both at zero and non-zero temperatures. Our Hamiltonian includes double-exchange, superexchange, and Hubbard terms with on-site and nearest-neighbour Coulomb interaction, with the parameters estimated from earlier density-functional calculations. The phase diagrams show magnetic and charge-ordered (or charge-disordered) phases as a result of the competition between the double-exchange, superexchange, and Hubbard terms, the relative effects of which are sensitively dependent on parameters such as doping, bandwidth, and temperature. In accord with the experimental observations, several important features are reproduced from our model, namely, (i) a phase transition from an insulating, charge-ordered antiferromagnetic to a metallic, charge-disordered ferromagnetic state near dopant concentration x = 1/2, (ii) the reduction of the transition temperature TAF-->F by the application of a magnetic field, (iii) melting of the charge order by a magnetic field, and (iv) phase coexistence for certain values of temperature and doping. An important feature, not reproduced in our model, is the antiferromagnetism in the electron-doped systems, e.g., La1-xCaxMnO3 over the entire range of 0.5 less than or equal to x less than or equal to 1, and we suggest that a multi-band model which includes the unoccupied t(2g) orbitals might be an important ingredient for describing this feature.

Nonresonant edge slot antenna for phased array applications: Theory and experiment

The design and development of nonresonant edge slot antenna for phased array applications has been presented. The radiating element is a slot cut on the narrow wall of rectangular waveguide (edge slot). The admittance characteristics of the edge slot have been rigorously studied using a novel hybrid method. Nonresonant arrays have been fabricated using the present slot characterization data and the earlier published data. The experimentally measured electrical characteristics of the antenna are presented which clearly brings out the accuracy of the present method.

The complexity of certain incremental code generation problems

This paper looks at the complexity of four different incremental problems. The following are the problems considered: (1) Interval partitioning of a flow graph (2) Breadth first search (BFS) of a directed graph (3) Lexicographic depth first search (DFS) of a directed graph (4) Constructing the postorder listing of the nodes of a binary tree. The last problem arises out of the need for incrementally computing the Sethi-Ullman (SU) ordering [1] of the subtrees of a tree after it has undergone changes of a given type. These problems are among those that claimed our attention in the process of our designing algorithmic techniques for incremental code generation. BFS and DFS have certainly numerous other applications, but as far as our work is concerned, incremental code generation is the common thread linking these problems. The study of the complexity of these problems is done from two different perspectives. In [2] is given the theory of incremental relative lower bounds (IRLB). We use this theory to derive the IRLBs of the first three problems. Then we use the notion of a bounded incremental algorithm [4] to prove the unboundedness of the fourth problem with respect to the locally persistent model of computation. Possibly, the lower bound result for lexicographic DFS is the most interesting. In [5] the author considers lexicographic DFS to be a problem for which the incremental version may require the recomputation of the entire solution from scratch. In that sense, our IRLB result provides further evidence for this possibility with the proviso that the incremental DFS algorithms considered be ones that do not require too much of preprocessing.

Theory of coexisting charge and spin-density waves in (TMTTF)(2)Br, (TMTSF)(2)PF6 and alpha-(BEDT-TTF)(2)MHg(SCN)(4)

We discuss a recently formulated microscopic theory of the unusual coexistence of spin density waves (SDWs) and charge density waves (CDWs) that has been seen in recent experiments on (TMTTF)2Br, (TMTSF)2PF6 and α-(BEDT-TTF)2MHg(SCN)4.

Theory of coexisting charge and spin-density waves in (TMTTF)(2)Br, (TMTSF)(2)PF6, and alpha-(BEDT-TTF)(2)MHg(SCN)(4)

Recent experiments indicate that the spin-density waves (SDWs) in (TMTTF)(2)Br, (TMTSF)(2)PF6, and alpha-(BEDT-TTF)(2)MHg(SCN)(4) are highly unconventional and coexist with charge-density waves (CDWs). We present a microscopic theory of this unusual CDW-SDW coexistence. A complete understanding requires the explicit inclusion of strong Coulomb interactions, lattice discreteness, the anisotropic two-dimensional nature of the lattice, and the correct hand filling within the starting Hamiltonian. [S0031-9007(99)08498-7].

Theory of combined AM and high-harmonic FM mode locked laser

Closed form solutions for a simultaneously AM and high-harmonic FM mode locked laser system is presented. Analytical expressions for the pulsewidth and pulsewidth-bandwidth products are derived in terms of the system parameters. The analysis predicts production of 17 ps duration pulses in a Nd:YAG laser mode locked with AM and FM modulators driven at 80 MHz and 1.76 GHz for 1 W modulator input power. The predicted values of the pulsewidth-bandwidth product lie between the values corresponding to the pure AM and FM mode locking values.