Understanding the Microsolvation of Salts in Molecular Clusters

摘要

The solvation of salts in water and salt-water interactions are important for understanding a large variety of chemical, biological, and atmospheric processes. In this perspective, we summarize our recent studies on the theoretical modeling of salt-water clusters. In these studies, the integrated tempering sampling method was used for structure search and density functional theory was used to optimize the low-energy configurations. The microsolvation mechanisms of three alkali-halide ion pairs in clusters are discussed. We also discuss the implications of these studies to our understanding of corresponding bulk solutions. (c) 2014 Wiley Periodicals, Inc.