The influence of potential softness on the transport coefficients of simple fluids.

This study explores the effects of interaction softness on the transport properties of simple fluids. The transport coefficients of soft-sphere fluids in which the particles interact via the potential, phi(r)=epsilon(rsigma)(-n), with n in the range from 6 to 1152, have been calculated by molecular-dynamics computer simulation. The self-diffusion coefficient D shear viscosity eta(s), bulk viscosity eta(b), and thermal conductivity lambda were computed over a wide packing fraction range. It was found that the Batschinski-Hildebrand expressions, in which D, eta(s) (-1), eta(b) (-1), and lambda(-1) are assumed to have a linear dependence on the molar volume, represent the data quite well for all n, although least well for the thermal conductivity. The density for which, on extrapolation, each of these quantities is zero, increases with the softness of the interaction (or approximately n(-1)), suggesting that the effective hard-sphere diameter decreases with increasing softness in the small n limit. This treatment leads to simple empirical formulas for the effect of density and n on the effective hard-sphere diameter and packing fraction (in an intermediate range) and the four transport coefficients of these fluids.

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