Structure and dynamics of infinitely dilute solutions

Abstract

The problem of a Lennard-Jones solute at infinite dilution in a Lennard-Jones fluid is considered, and it is shown that the hybrid mean spherical approximation integral equation approach leads to excellent results for the solute–solvent radial distribution function. A phenomenological ansatz, originally developed for the velocity correlation function and diffusion constant for a neat fluid, is generalized to describe an infinitely dilute solution. The resulting theory for the solute's velocity correlation function and diffusion constant is shown to be reasonably accurate when compared with molecular dynamics simulation.