Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution

Abstract

Halide ions are present in the Earth’s atmosphere, but for the important case of fully or partially saturated water vapor it is not clear whether these ions are hydrated, i.e. surrounded by an adsorbed water layer, or not. Here, the authors combine four different equilibrium and non-equilibrium molecular dynamics simulation protocols to study the evaporation energetics and kinetics of a chloride ion from liquid water.