Development of transferable water-halide potentials

Abstract

The behavior of ions in aqueous environment is of fundamental interest in physics and chemistry. A topic of research is focused on the modeling of the ion-ion, ion-water, and water-water interactions. So far, the water-water interactions has been widely studied what has lead to a variety of water potential models of increasing complexity. However, how ions change the water network is an open debate in the literature. Thus, the development of a generalized representation for the ion-water interactions coupled to available reliable water models provide a rational route to follow for studying ion-hydrates from finitesize cluster systems to condensed phase.