The Properties of Ion-water Clusters. II. Solvation Structures of Na+, Cl-, and H+ Clusters as a Function of Temperature

TitleThe Properties of Ion-water Clusters. II. Solvation Structures of Na+, Cl-, and H+ Clusters as a Function of Temperature
Publication TypeJournal Article
Year of Publication2006
AuthorsBurnham, CJ, Petersen, MK, Day, TJ, Iyengar, SS, Voth, GA
JournalJ Chem Phys
Volume124
Pagination024327
KeywordsAlgorithms Calorimetry Chemistry, Molecular Models, Physical/*methods Chlorides/*chemistry Chlorine/chemistry Computer Simulation Ions Models, Statistical Models, Theoretical Monte Carlo Method *Protons Sodium/*chemistry Temperature Water/*chemistry
Abstract

Ion-water-cluster properties are investigated both through the multistate empirical valence bond potential and a polarizable model. Equilibrium properties of the ion-water clusters H+(H2O)100, Na+(H2O)100, Na+(H2O)20, and Cl-(H2O)17 in the temperature region 100-450 K are explored using a hybrid parallel basin-hopping and tempering algorithm. The effect of the solid-liquid phase transition in both caloric curves and structural distribution functions is investigated. It is found that sodium and chloride ions largely reside on the surface of water clusters below the cluster melting temperature but are solvated into the interior of the cluster above the melting temperature, while the solvated proton was found to have significant propensity to reside on or near the surface in both the liquid- and solid-state clusters.

DOI10.1063/1.2149375