A Molecular Model for the Nucleation of Water on Ions

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Abstract
Previous work on homogeneous nucleation suggests that a microscopic-molecular approach is required to successfully calculate nucleation rates. In this paper, we initiate an attempt to develop a molecular theory of nucleation of water on ions. We have used molecular dynamics, the computer solution of Newton's equations, to model microclusters containing up to 29 water molecules and either a Cs+ or F− ion. Using this molecular model we calculate the excess free energies of the clusters. We show that our results are not adequately described by the classical model which treats these clusters as charged spheres surrounded by a uniform dielectric.

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