title: Molecular dynamics simulations of the surface tension and structure of salt solutions and clusters.
abstract: Sodium halides, which are abundant in sea salt aerosols, affect the optical properties of aerosols and are active in heterogeneous reactions that cause ozone depletion and acid rain problems. Interfacial properties, including surface tension and halide anion distributions, are crucial issues in the study of the aerosols. We present results from molecular dynamics simulations of water solutions and clusters containing sodium halides with the interatomic interactions described by a conventional force field. The simulations reproduce experimental observations that sodium halides increase the surface tension with respect to pure water and that iodide anions reach the outermost layer of water clusters or solutions. It is found that the van der Waals interactions have an impact on the distribution of the halide anions and that a conventional force field with optimized parameters can model the surface tension of the salt solutions with reasonable accuracy.
authors.affiliation: Department of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, S-10691 Stockholm, Sweden.
authors.forename: Lu
authors.initials: L
authors.lastname: Sun
authors.forename: Xin
authors.initials: X
authors.lastname: Li
authors.forename: Thomas
authors.initials: T
authors.lastname: Hede
authors.forename: Yaoquan
authors.initials: Y
authors.lastname: Tu
authors.forename: Caroline
authors.initials: C
authors.lastname: Leck
authors.forename: Hans
authors.initials: H
authors.lastname: Ågren
mesh_terms: D000336:Aerosols / Q000737:chemistry; D000838:Anions / Q000737:chemistry; D016000:Cluster Analysis; D056004:Molecular Dynamics Simulation; D012492:Salts / Q000737:chemistry*; D012996:Solutions / Q000737:chemistry*; D013500:Surface Tension; D014867:Water / Q000737:chemistry
chemical_list: D000336:Aerosols; D000838:Anions; D012492:Salts; D012996:Solutions; D014867:Water