The existence of a high-density phase separation for molecular and continuum solvent models of ion-water solutions are demonstrated using the DRISM/HNC theory. The molecular level effects which influence solubility and the inability of continuum models to exhibit some of these effects are discussed. The general trends in experimental alkali halide solubilities are found to be consistent with the present model calculations. The dependence of the phase separation on ion size is found to be primarily entropic in nature.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry