Computer simulation of the hydration of a chloride anion in a nanopore with hydrophilic walls

Abstract

The hydration of a single-charged chloride anion Cl^- in a model plane nanopore with structureless hydrophilic walls in water vapor at room temperature is simulated using the Monte Carlo method. It is established that the adsorption of a fraction of associate molecules Cl^-(H₂O)_N on the walls enhances its thermodynamic stability and simulates the hydration of the ion at low vapor pressures. It is shown that a second stability crisis forms on the curve of the hydration work function in the mode of weak wall hydrophilicity.