title: Simulated surface potentials at the vapor-water interface for the KCl aqueous electrolyte solution.
abstract: 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 approximately 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 ( approximately 0.05 V per 1M) with increased salt concentration.
authors.affiliation: Chemical Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352, USA.
authors.forename: Collin D
authors.initials: CD
authors.lastname: Wick
authors.forename: Liem X
authors.initials: LX
authors.lastname: Dang
authors.forename: Pavel
authors.initials: P
authors.lastname: Jungwirth
mesh_terms: D002627:Chemistry, Physical / Q000379:methods*; D004563:Electrochemistry / Q000379:methods; D004573:Electrolytes; D015233:Models, Statistical; D008968:Molecular Conformation; D011189:Potassium Chloride / Q000737:chemistry*; D012492:Salts / Q000737:chemistry; D055672:Static Electricity; D013499:Surface Properties; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D004573:Electrolytes; D012492:Salts; D014867:Water; D011189:Potassium Chloride