Solvation structure of LiCl aqueous solution from interaction energy computation based on structural features: Using the HRMC simulation

Building upon our previous work that used radial and orientational distribution functions obtained from Hybrid Reverse Monte Carlo (HRMC) modeling combined with neutron scattering, this study reexamines the structures and overlaps of solvation shells around LiCl ion pairs. We calculate the energy based on the thermodynamic theory of aqueous electrolyte solutions, using pair radial distribution functions [Formula: see text] and Environment-Dependent Interatomic Potential (EDIP). The results reaffirm our earlier findings regarding the stability of lithium’s hydration shells compared to chlorine and offer an energetic explanation for the phenomenon of overlapping hydration layers.