Computer simulation study of the dynamic cross-correlations in liquids

Abstract

Molecular dynamics calculations of molten salts and soft-sphere binary liquid mixtures have been performed. The self- and cross-correlations of the atomic velocities and displacements are studied from the corresponding time-correlation functions and diffusion coefficients. The effects of both the direct and hydrodynamic interactions on the dynamic cross-correlations as well as their dependence on the reference frame are discussed. The time cross-correlation functions resulting from stochastic simulations by the generalized Langevin dynamics method are also considered.