Concentration and mass dependence of transport coefficients and correlation functions in binary mixtures with high...

Correlation functions and transport coefficients of self-diffusion and shear viscosity of a binary Lennard-Jones mixture with components differing only in their particle mass are studied up to high values of the mass ratio mu, including the limiting case mu = infinity, for different mole fractions x. Within a large range of x and mu the product of the diffusion coefficient of the heavy species D(2) and the total shear viscosity of the mixture eta(m) is found to remain constant, obeying a generalized Stokes-Einstein relation. At high liquid density, large mass ratios lead to a pronounced cage effect that is observable in the mean square displacement, the velocity autocorrelation function, and the van Hove correlation function.