title: Prediction of the concentration dependence of the surface tension and density of salt solutions: atomistic simulations using Drude oscillator polarizable and nonpolarizable models.
abstract: Molecular simulations using Drude oscillator polarizable and nonpolarizable models for water and ions are carried out to predict the dependence of the surface tension on salt concentration. The polarizable water and ion models are based only on the classical Drude oscillators. The temperature dependence of the surface tension of water is examined for different water models. The dependence of salt densities on salt concentration is investigated through the nonpolarizable and Drude oscillator polarizable models. Finally, the reproduction of the surface tension of salt solution over a large range of concentrations is analyzed through a number of combinations between ions and water force fields. The structure of the interface is then discussed as a function of polarization effects. We establish here the inability of the Drude oscillator polarizable force fields to reproduce the salt concentration dependence of surface tension of NaCl aqueous solutions.
authors.affiliation: IFP Energies Nouvelles, 1-4 Avenue de Bois Préau, 92852 Rueil-Malmaison, France.
authors.forename: Jean-Claude
authors.initials: JC
authors.lastname: Neyt
authors.forename: Aurélie
authors.initials: A
authors.lastname: Wender
authors.forename: Véronique
authors.initials: V
authors.lastname: Lachet
authors.forename: Aziz
authors.initials: A
authors.lastname: Ghoufi
authors.forename: Patrice
authors.initials: P
authors.lastname: Malfreyt
mesh_terms: D003198:Computer Simulation; D008958:Models, Molecular; D012965:Sodium Chloride / Q000737:chemistry*; D012996:Solutions / Q000737:chemistry; D013500:Surface Tension
chemical_list: D012996:Solutions; D012965:Sodium Chloride