title: Atomistic simulation study of linear alkylbenzene sulfonates at the water/air interface.
abstract: Molecular dynamics simulations with the CHARMM atomistic force field have been used to study monolayers of a series of linear alkylbenzene sulfonates (LAS) at the water/air interface. Both the numbers of carbon atoms in the LAS alkyl tail (1 to 11) and the position of attachment of the benzene ring on the alkyl chain have been varied. Totally 36 LAS homologues and isomers have been investigated. The surface tensions of the systems and the average tilt angles of the LAS molecules are found to be related to both the length and the degree of branching of the alkyl tails, whereas the solubility and mobility are mostly determined by the tail length.
authors.affiliation: Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA. xibing@sas.upenn.edu
authors.forename: Xibing
authors.initials: X
authors.lastname: He
authors.forename: Olgun
authors.initials: O
authors.lastname: Guvench
authors.forename: Alexander D
authors.initials: AD
authors.lastname: Mackerell
authors.forename: Michael L
authors.initials: ML
authors.lastname: Klein
mesh_terms: D000388:Air; D017738:Alkanesulfonic Acids / Q000737:chemistry*; D007536:Isomerism; D056004:Molecular Dynamics Simulation; D014867:Water / Q000737:chemistry*
chemical_list: D017738:Alkanesulfonic Acids; C030641:alkylbenzyl sulfonic acid; D014867:Water