Abstract
Potentials of mean force (PMFs) and solvation properties of SrCl 2 in polarizable water have been studied using molecular dynamics simulations. The PMF between isolated Sr 2+ and Cl − ions involves a stable contact ion-pair state with a binding free energy of −1.8 kcal mol and a dissociation barrier of 3.5 kcal/mol. A solvent-separated state is observed to have comparable free energy and a minimal barrier for dissociation to free ions. The PMF between a second Cl − ion and the Sr 2+⋯Cl − contact ion pair has also been calculated. The Cl −⋯Sr 2+⋯Cl − complex is nonlinear and involves a bridging water molecule strongly hydrogen-bound to both chlorine ions.
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