Molecular simulations of concentrated aqueous solutions: ionic equilibrium structures in solutions

Abstract

The computer simulation methods have been applied to study the structure of aqueous solutions of simple ionic salts in the region of very high concentrations. The calculations of ionic structures in solutions were performed for NaOH, NaCl, LiCl and MgCl2 solutions. The concentrations ranged from 0.2M to saturated solutions, in some case as much as 19M.