Interionic potentials of mean force for SrCl2 in polarizable water: A computer simulation study
✍ Scribed by David E. Smith; Liem X. Dang
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 465 KB
- Volume
- 230
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Potentials of mean force ( PMFs) and solvation properties of SKI2 in polarizable water have been studied using molecular dynamics simulations. The PMF between isolated S?' 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*+421-contact ion pair has also been calculated. The Cl-+r*+. C-complex is nonlinear and involves a bridging water molecule strongly hydrogen-bound to both chlorine ions.