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 C 6 E 6 , C 10 E 6 , C 12 E 6 and C 16 E 6 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.