title: Molecular fragment dynamics study on the water-air interface behavior of non-ionic polyoxyethylene alkyl ether surfactants.
abstract: Molecular fragment dynamics (MFD) is a mesoscopic simulation technique based on dissipative particle dynamics (DPD). MFD simulations of the self-aggregation of the polyoxyethylene alkyl ether surfactants C6E6, C10E6, C12E6 and C16E6 at the water-air surface lead to equilibrium nanoscale structures and computationally determined surface tensions which are in agreement with experimental data for different surfactant concentrations. Thus, molecular fragment dynamics is a well-suited predictive technique to study the behavior of new surfactant systems.
authors.affiliation: Inorganic Chemistry and Center for Nanointegration, University of Duisburg-Essen, 45141 Essen, Germany; Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences, 45665 Recklinghausen, Germany.
authors.forename: Andreas
authors.initials: A
authors.lastname: Truszkowski
authors.forename: Matthias
authors.initials: M
authors.lastname: Epple
authors.forename: Annamaria
authors.initials: A
authors.lastname: Fiethen
authors.forename: Achim
authors.initials: A
authors.lastname: Zielesny
authors.forename: Hubert
authors.initials: H
authors.lastname: Kuhn
mesh_terms: D000388:Air; D056004:Molecular Dynamics Simulation; D011092:Polyethylene Glycols / Q000737:chemistry*; D013501:Surface-Active Agents / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: C495681:Sanonic SS-90; D013501:Surface-Active Agents; D014867:Water; D011092:Polyethylene Glycols
keywords: Computer simulation; Critical micelle concentration; Dissipative particle dynamics; Molecular fragment dynamics; Water–air interface