PNNL

Abstract

A set of polarizable ion-water intermolecular interactions were developed that accurately described solvation enthalpies and structural properties of the dilute Ca2+ and Sr2+ in aqueous solution. The molecular dynamics (MD), coupled to electron scattering simulations of the Ca2+ and Sr2+ X-ray absorption fine structure spectroscopy (EXAFS) spectra are in good agreement with the corresponding experimental measurements. This work demonstrated that the combination of MD-EXAFS and the corresponding experiment measurement provides a power tool in the analysis of the solvation structure of the aqueous ionic solutions. The Ca2+-methanol interaction was also developed and the dilute Ca2+ MD-EXAFS spectrum in liquid methanol was also predicted using same approaches.