Abstract
Molecular dynamics simulations were performed to investigate the main features describing the solvation of an ion pair by a small number of water molecules as a function of the distance between the ions. We have calculated the potential of mean force between the ions and found that it is strongly reduced by the presence of a few water molecules in the cluster. The free energy barrier that, in the condensed phase, characterizes the equilibrium between contact ion pairs and solvent-separated ion pairs builds up above a certain threshold number of solvent molecules. Structural features of the clusters were also analyzed.
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