Molecular dynamics simulation study on π-π stacking of Gemini surfactants in oil/water systems

Whereas the π-π stacking interactions at oil/water interfaces can affect interfacial structures hence the interfacial properties,the underlying microscopic mechanism remains largely unknown.We reported an all-atom molecular dynamics(MD) simulation study to demonstrate how the Gemini surfactants with pyrenyl groups affect the interracial properties,structural conformations,and the motion of molecules in the water/n-octane/surfactant ternary systems.It is found that the pyrenyl groups tend to be vertical to the interface owing to the π-π stacking interaction.Besides,a synergistic effect between the π-π interaction and steric hindrance is found,which jointly affects the coalescence of liquid droplets.Therefore,the existence of aromatic groups and a moderate number of surfactants helps to form microemulsion.This work provides a molecular understanding of Gemini surfactants with aromatic groups in microemulsion preparation and applications.