Potentials of mean force (PMFs) and solvation properties of SrCl2 in polarizable water have been studied using molecular dynamics simulations. The PMF between isolated Sr2+ and Cl- ions involves a stable contact ion-pair state with a binding free energy of -1.8 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 Sr2+?Cl- contact ion pair has also been calculated. The Cl-?Sr2+?Cl- complex is nonlinear and involves a bridging water molecule strongly hydrogen-bound to both chlorine ions.
Revised: October 31, 2019 |
Published: November 18, 1994
Citation
Smith D.E., and L.X. Dang. 1994.Interionic Potentials of Mean Force for SrC12 in Polarizable Water. A Computer Simulation Study.Chemical Physics Letters 230, no. 1-2:209-214.PNNL-SA-25175.doi:10.1016/0009-2614(94)01118-4