Simulated surface potentials at the vapor-water interface for the KCl aqueous electrolyte solution

Classical molecular dynamics simulations with polarizable potential models were carried out to quantitatively determine the effects of KCl salt concentrations on the electrostatic surface potentials of the vapor-liquid interface of water. To the best of our knowledge, the present work is the first calculation of the aqueous electrolyte surface potentials. Results showed that increased salt concentration enhanced the electrostatic surface potentials, in agreement with the corresponding experimental measurements. Furthermore, the decomposition of the potential drop into contributions due to static charges and induced dipoles showed a very strong effect (an increase of similar to 1 V per 1M) due to the double layers formed by KCl. However, this was mostly negated by the negative contribution from induced dipoles, resulting in a relatively small overall increase (similar to 0.05 V per 1M) with increased salt concentration. (c) 2006 American Institute of Physics.