ION SOLVATION IN MODEL POLAR CLUSTERS

Abstract

Ion solvation in model polar clusters was studied by Monte Carlo simulation. The polar solvent was modelled as Lennard-Jones + point dipole (Stockmayer) particles and the ion was modelled as a Lennard-Jones particle with a point charge. We observed competition between structures preferred by the cluster in the absence of the ion, and the configurations that maximally solvated the ion. The solvation free energy was obtained as a function of cluster size and ionic charge, and showed striking differences when compared to previously used theories. Solvation effects peculiar to clusters are discussed.