A Bottom-Up Approach for Ion-Water Interactions: From Clusters to Bulk

Abstract

Ion specific effects in aqueous environments are of fundamental interest across interdisciplinary fields, with modeling of ion-pair/ion-water/ water-water interactions being one of the main research topics. So far, the water-water interactions have been widely studied yielding a variety of water potential models of increasing complexity. Although extensive experimental and theoretical studies have been reported, questions on how ions change the water network and the properties of their aqueous solutions are still open, demanding an accurate description of the underlying intermolecular forces. In this work, the first principle approaches are employed to develop generalized representations for such interactions coupled to available and reliable water models for studying ion-hydrates from finite-size clusters to bulk solutions.