The velocity autocorrelation function and self-diffusion coefficient of fluids with steeply repulsive potentials |
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| Authors: | DAVID M. HEYES JACK G. POWLES GERALD RICKAYZEN |
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| Affiliation: | 1. Department of Chemistry , School of Physics and Chemistry, University of Surrey , Guildford, GU2 7XH, UK;2. The Physics Laboratory , The University , Canterbury, Kent, CT2 7NZ, UK |
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| Abstract: | We consider the velocity autocorrelation function, vacf, or Cv(t) and self-diffusion coefficients, D, of steeply repulsive inverse power fluids (SRP) in which the particles interact with a pair potential, ? (r) = ?(σ/r)n. The Cv(t) are calculated numerically by molecular dynamics simulations. Accurate expressions for the short time expansion of Cv(t) to order O(t4) for n large are derived for this fluid. We propose novel expressions for Cv (t) that, for n large, spans the transition from the short time regime (expandable in even powers of time) and the longer time exponential-like regime characteristic of hard spheres. Inter alia we introduce relaxation times that characterize the duration of a collision and the decay of the velocity correlation within the mean-collision or Enskog-like relaxation time, TE. |
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