Self-diffusion coefficient for the hard-sphere fluid

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Abstract
Previously published Monte Carlo molecular-dynamics data on the velocity autocorrelation function of the hard-sphere fluid are supplemented by data for the time-dependent transport coefficient to yield estimates for the self-diffusion coefficient throughout the fluid regime, from 25 to 1.6 times the close-packed volume. The dependence on system size is explored through results for 108–4000 particles. It is found essential to include long-time contributions to the Green-Kubo integral based on the previously validated mode-coupling theory. It is shown that the calculations of Easteal, Woolf, and Jolly [Physica 121A, 286 (1983)] fall significantly below the current estimates, which are in qualitative agreement with the Alder, Gass, and Wainwright [J. Chem. Phys. 53, 3813 (1970)] values.