Chemical potentials of hard molecular solutes in hard sphere fluids. Monte Carlo stimulations and analytical approximations

Abstract

Monte Carlo measurements of the chemical potential of hard diatomics and polyatomics dissolved in hard sphere fluids are reported. These are performed as a function of density, solute size, and diatomic bond length. Bond length derivatives are used to determine the mean force along the diatomic bond axis. The results are compared with analytical expressions derived from the hard fluid (HF) model, a model proposed by Boublik, and a spherical approximation to diatomic and polyatomic chemical potentials.