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Properties and Models for Aqueous Electrolyte Solutions

Aqueous electrolyte solutions play an important role in chemical engineering separations, and also in geochemical environments and for biophysics. The mean ionic activity coefficients quantify the deviation of salt chemical potential from ideal solution behavior; experimental measurements are available for many salts over broad ranges of concentration and temperature, but there have been practically no prior simulation results of these quantities, because if sampling difficulties for explicit-solvent electrolyte solutions. We are developing new methods for determination of properties of aqueous electrolytes and using them to improve the models for water and ions, by incorporating polarizability in the intermolecular potential models. The figure below [from Jiang et al.J. Chem. Theory Comput. 11: 3802-3810 (2015)] shows the improvement in the activity coefficients when polarizable models are used.