An embedded atom method study of the equilibrium shapes of small platinum and palladium clusters

The embedded atom method (EAM) was used to determine the equilibrium shapes of small platinum and palladium clusters (N=5–60 atoms). The stability of various polyhedral symmetries was performed at 0K. A search for the presence of any other lower energy structures was also carried out. Pt clusters reconstructed to lower energy clusters even at the magic numbers. Pd also reconstructed to lower energy structures except at the magic number sizes where the icosahedron was found to be the most stable.     

One-dimensional fluid and circuit simulation of an AC plasmadisplay cell

A one-dimensional multispecies model of a helium filled AC plasma display cell is described. The model includes a continuity equation for each species. Poisson's equation and a circuit equation. The fill gas is helium for which the cross sections for ionization and excitation for the various atomic states are well known. The reaction rates for the different species were parametrized as functions of E/N using a zero-dimensional spatial and two velocity multispecies Boltzmann kinetic code. Calculations are performed using address and sustain voltages operating at a frequency of 50 kHz to model the pulse behavior of a dielectric barrier discharge which occurs over a time scale on the order of 200 ns or less. The code simulates multipulse behavior and shows reasonably good agreement with experimental data. The simulations show that the circuit filters out the discharge dynamics and that the pulse width of the discharge current depends on the circuit RC time constant. Using a 123 V sustain voltage, the calculated discharge current is 0.4 A with a full width at half maximum (FWHM) of 28 ns. Experimental values using a 120 V sustain voltage are 0.32 A discharge current and 42 ns FWHM     

Deposition-evaporation stochastic systems in two and higher dimensions

We study the stochastic dynamics of deposition-evaporation cooperative processes of dimers, trimers, etc., in two- and higher-dimensional lattices. The dimer system in bipartite lattices allows for an exact solution of dynamic correlations and scaling functions by means of a quantum spin equivalence. Autocorrelations exhibit a diffusive asymptotic kinetics and crossovers of different dynamic regimes in highly anisotropic lattices. Monte Carlo simulations combined with finite-size scaling arguments support the validity of the diffusive picture in more general situations. Steady-state coverages and diffusion constants are obtained using mean-field approaches, spin wave calculations, and random walk analyses in nearly jammed configurations.     

Hydrodynamical limit for a Hamiltonian system with weak noise

Starting from a general hamiltonian system with superstable pairwise potential, we construct a stochastic dynamics by adding a noise term which exchanges the momenta of nearby particles. We prolve that, in the scaling limit, the time conserved quantities, energy, momenta and density, satisfy the Euler equation of conservation laws up to a fixed timet provided that the Euler equation has a smooth solution with a given initial data up to timet. The strength of the noise term is chosen to be very small (but nonvanishing) so that it disappears in the scaling limit.Research partially supported by U.S. National Science Foundation grants DMS 89001682, DMS 920-1222 and a grant from ARO, DAAL03-92-G-0317Research partially supported by U.S. National Science Foundation grants DMS-9101196, DMS-9100383, and PHY-9019433-A01, Sloan Foundation Fellowship and David and Lucile Packard Foundation Fellowship     

Invariant interpolation formulas for higher-order derivatives of functions of a vector argument

Interpolation formulas for higher-order derivatives which guarantee the invariance of the results under changes of coordinates are obtained for functions of a vector argument.Translated from Matematicheskie Metody i Fiziko-Mekhanicheskie Polya, No. 25, pp. 22–25, 1987.     

Echo planar imaging of perfluorocarbons

Emulsions of perfluorotributylamine (FTBA) and perflubron were evaluated for their utility in ¹⁹F echo planar imaging. Fluorine images of the emulsions were obtained in a phantom and two mice that had been predosed. Both agents, but particularly perflubron, show potential for fluorine echo planar studies because of the long spin-spin relaxation times of the CF₃ resonances. High resolution thin slice images obtained in as little as 26.6 ms are presented.     

1H and13C nuclear magnetic relaxation and local dynamics of lysozyme and synthetic polypeptides

The combined analysis of¹H and¹³C NMR relaxation data in solid lysozyme and some typical homopolypeptides was carried out by using “model-free” approach. Three types of relaxation transitions (γ’, γ and β) were revealed in the temperature range investigated. The microdynamical parameters of these motions were determined. From the comparison of these parameters with those of selected synthetic polymers it follows that the molecular motions in proteins and synthetic polymers are of the same nature. All these motions show pronounced anisotropic character. In the investigated temperature range no molecular motions corresponding to α-relaxation (liquid-like) transition were revealed. The hydration effects on parameters of the motions in proteins were considered. The most pronounced effect takes place for β-transition. The effect of Brownian rotation of protein molecule in solution on measured correlation function of local motions was also discussed.