Molecular dynamical studies of rough-sphere fluids

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Abstract
Computer "experiments" are used to determine the equilibrium molecular structural and thermodynamical quantities, collision rates, and the time dependence of linear and angular momentum autocorrelation functions. The properties of a heavy (Brownian) rough sphere are also studied. The initial time dependence of the autocorrelation functions obeys the predictions of Enskog's binary-collision model. After a few (∼12) multiples of the molecular collision time, the time dependence of the linear-momentum autocorrelation function is consistent with the predictions of the fluctuational hydrodynamical model, successfully applied earlier to smooth-sphere fluids. The same model, under the assumption that the time scales for relaxation of linear and angular momenta are well separated, does not agree with experimental results on the time dependence of the angular momentum autocorrelation function.