A Quantum Chemical Analysis of the Structural Entities in Aqueous Sodium Chloride Solution and Their Concentration Dependence

Abstract

Monte Carlo simulations, based on the MCY model, have been performed for 0.55, 3.35 and 6.1mol/l aqueous sodium chloride solutions. The results have been used for an analysis of the percentual contribution of structural subunits to the average composition of the solution and the angular distribution of solvent molecules in first coordination shells. The concentration dependence of the solution structure has been studied as well as the formation of ion pairs at higher salt concentrations.