Molecular fragment dynamics study on the water–air interface behavior of non-ionic polyoxyethylene alkyl ether surfactants

•Molecular fragment dynamics: fast new DPD-based mesoscopic simulation method.•“Coarse-grained” molecular structures represented by connected molecular fragments.•Aggregation of polyoxyethylene alkyl ether surfactants at the water–air interface.•Calculated surface tensions and CMC values in agreement with experimental results.

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.

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