Abstract
New molecular models that incorporated polarizable interactions with electrostatic damping were developed to better understand the interfacial properties of aqueous electrolyte systems. The models were parameterized to give free energies of aqueous solvation and the change in activity with respect to concentration in agreement with experiment. Specifically, we investigated NaCl, NaBr, and NaI systems, finding anion propensity for the air-water interface was reduced in comparison with previously developed polarizable models. This coincided with a more negative surface excess than that given by previously developed polarizable models. Furthermore, we investigated the interfacial properties of SrCl2 aqueous systems, finding that strontium had a moderate enhancement in interfacial density in comparison with bulk, while still having a fairly large negative surface excess, in agreement with experimental results.
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