Comparison of the influence of fluorocarbon and hydrocarbon surfactants on the adsorptions of SDS, DTAB and C12E8 at the air/water interface by MD simulation

► Interfacial property of surfactant mixture was investigated by molecular dynamics simulation. ► Influence of surfactant headgroup on the interfacial property was considered. ► Influence of hydrocarbon, silicone and fluorocarbon surfactants were contrasted. ► Detailed structure of the monolayer and the configuration of surfactant molecule were obtained. ► Simulation results coincided with experimental results and could provide which system had the highest surfactant efficiency.