Radial distribution and orientational correlations in the electrolyte aqueous solution LiCl 6H2O in liquid and glassy states from a reverse Monte Carlo study

Abstract

Based on partial pair correlation functions obtained from neutron scattering experiments and on specific geometric constraints, a reverse Monte Carlo simulation of the electrolyte aqueous solution LiCl.6H₂O in the liquid and glassy states has been performed. The resultant configurations are used to compute the complete set of the atomic radial pair distribution functions and the orientational correlations in the solution. The effects of the ions on the structure of the system is studied by comparing correlations between water molecules in the solution and in pure water at room temperature. The structural characteristics of the glassy state are studied and contrasted with the liquid aqueous solution.