SELF-DIFFUSION COEFFICIENT FOR THE HARD-SPHERE FLUID

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.