Influence of Solvent-Solvent and Solute-Solvent Interaction Properties on Solvent-Mediated Potential

A recently proposed universal calculational recipe for solvent-mediated potential is applied to calculateexcess potential of mean force between two large Lennard-Jones (LJ) or hard core attractive Yukawa particles immersedin small LJ solvent bath at supercritical state. Comparison between the present prediction with a hypernetted chainapproximation adopted for solute-solute correlation at infinitely dilute limit and existing simulation data shows highaccuracy for the region with large separation, and qualitative reliability for the solute particle contact region. Thecalculational simplicity of the present recipe allows for a detailed investigation on the effect of the solutc-solvent andsolvent-solvent interaction details on the excess potential of mean force. The resultant conclusion is that gathering ofsolvent particles near a solute particle leads to repulsive excess PWF while depletion of solvent particles away fromthe solute particle leads to attractive excess PMF, and minor change of the solvent-solvent interaction range has largeinflence on the excess PWF.