Assessment of the validity of intermolecular potential models used in molecular dynamics simulations by extended x-ray absorption fine structure spectroscopy: A case study of Sr2+ in methanol solution

Molecular dynamics simulations have been carried out for ${\mathrm{Sr}}^{\text{2+}}$ in methanol using different ${\mathrm{Sr}}^{\text{2+}}$ Lennard-Jones parameters and methanol models. X-ray absorption fine structure (EXAFS) spectroscopy has been employed to assess the reliability of the ion-ion and ion-methanol potential functions used in the simulations. Radial distribution functions of ${\mathrm{Sr}}^{\text{2+}}$ in methanol have been calculated for each simulation and compared with the EXAFS experimental data. This procedure has allowed the determinations of reliable ${\mathrm{Sr}}^{\text{2+}}$ -methanol models which have been used in longer simulations providing an accurate description of the dynamic and structural properties of this system.