K N Pathak | PubMed Health

PubMed2003

Binary and multiparticle contributions to the velocity autocorrelation function.

A method for including the contribution of many-body correlation effects to the microscopically obtained results of the two-body contribution to the velocity autocorrelation has been proposed. A significant improvement over the results obtained through only binary contribution has been found, as can be judged by comparing the results for force and velocity autocorrelation functions of Lennard Jones fluids with that of molecular dynamic simulations. The agreement of results of self-diffusion coefficient is also quite good with simulation data over a wide range of densities and temperatures.

Journal Article↗

PubMed2002

Molecular dynamics study of diffusion in a bilayer electron gas.

Molecular dynamics simulations of strongly coupled, classical electronic bilayers, interacting through the Coulomb potential, have been produced and studied. Values of the plasma coupling parameter Gamma between 10 and 80 and interlayer separations d from 0.1 to 3.0, (in units of Wigner-Seitz radius), were considered. The simulation results were used to calculate the intralayer and interlayer pair correlation functions and self-diffusion of charged particles in this system. The variation of self-diffusion with Gamma and d has been analyzed, and it is found that for the largest value of Gamma, the diffusion coefficient does not increase monotonically with layer separation, but has a distinct minimum for values of d slightly less than 1.

Journal Article↗