Journal of Physical Chemistry, Vol.100, No.4, 1350-1356, 1996
Thermally-Induced Structural-Changes in F-(H2O)(11) and Cl-(H2O)(11) Clusters - Molecular-Dynamics Computer-Simulations
We performed constant energy molecular dynamics computer simulations on F-(H2O)(11) and Cl-(H2O)(11) clusters and examined the dependence of ion solvation on temperature, At low temperatures the ion resides on the surface for both F- and Cl-, but as the clusters are warmed, the F- becomes more acid more solvated while Cl- remains on the surface. Comparing the behavior of F-(H2O)(11) and Cl-(H2O)(11) to that of pure (H2O)(12), we observe that when heating the clusters from their minimum energy configurations, the behavior of the heterogeneous clusters during melting is mostly determined by water-water interactions.
Keywords:NONADDITIVE INTERMOLECULAR POTENTIALS;POLARIZABLE WATER;(H2O)20 CLUSTERS;MODEL (H2O)8;ION;SOLVATION