title: Molecular dynamics simulations of surfactant self-organization at a solid-liquid interface.
abstract: Self-organization of aqueous surfactants at a planar graphite-like surface is studied by means of coarse-grain molecular dynamics simulations. The nonionic surfactant, n-alkyl poly(ethylene oxide), and water are both represented by coarse-grain models while an implicit representation is used for the graphite surface. The observed morphology of the aggregated surfactants depends on the alkyl chain length. Surfactants with a short chain form a monolayer on the graphite surface with a thickness roughly equal to that of the alkane tail. On the other hand, longer-tail surfactants form continuous hemicylinders on the surface with diameter approximately 5.0 +/- 0.5 nm, in good agreement with experimental AFM data.
authors.affiliation: Center for Molecular Modeling and the Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA. srini@cmm.upenn.edu
authors.forename: Goundla
authors.initials: G
authors.lastname: Srinivas
authors.forename: Steven O
authors.initials: SO
authors.lastname: Nielsen
authors.forename: Preston B
authors.initials: PB
authors.lastname: Moore
authors.forename: Michael L
authors.initials: ML
authors.lastname: Klein
mesh_terms: D000327:Adsorption; D003198:Computer Simulation; D006108:Graphite / Q000737:chemistry; D008958:Models, Molecular; D011092:Polyethylene Glycols / Q000737:chemistry*; D013499:Surface Properties; D013501:Surface-Active Agents / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D013501:Surface-Active Agents; D011092:Polyethylene Glycols; D006108:Graphite