Structural modelling of the LiCl aqueous solution by the hybrid reverse Monte Carlo (HRMC) simulation

The reverse Monte Carlo (RMC) simulation is applied in the study of an aqueous electrolyte LiCl6H<Subscript>2</Subscript>O. On the basis of the available experimental neutron scattering data, RMC computes pair radial distribution functions in order to explore the structural features of the system. The obtained results include some unrealistic features. To overcome this problem, we use the hybrid reverse Monte Carlo (HRMC), incorporating an additional energy constraint in addition to the usual constraints of the pair correlation functions and average coordination. Our results show a good agreement between experimental and computed partial distribution functions (PDFs) as well as a significant improvement in pair partial distribution curves. This kind of study can be considered as a useful test for a defined interaction model for conventional simulation techniques Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2012