Study of hydration of the Na+ ion using a polarizable water model

Abstract

We report some results of applying a polarizable water model (the PE model) to the molecular dynamics simulation of hydrated Na+ ion microclusters Na+(H2O)n with n=1,...,6. We found that the PE model with just two adjustable parameters reproduces the experimental enthalpies of formation of the ion–water microclusters better than a number of other methods. We also found that for n=6 at 0 K the water molecules do not form a regular octahedron. This predicted change in structure appears to be in agreement with experimental observations.