LAUSR

Abstract The widely performance of surfactants is closely related to their interfacial activity, which is essentially determined by the molecular array behaviours at the interface, of which the studies are significance for clearly understanding their structure-performance relationships. In this paper, the detailed molecular array behaviours of green surfactant alkyl polyglycoside (APG) and the mixed systems with other types of surfactants on oil/water interface have been studied using molecular dynamics simulations, and the key theoretical principle was confirmed by quantum chemistry calculations. It was found that the hydrophilic maltose ring head groups of decyl polyglycoside (C10-APG) are prone to lie flatly at the oil–water interface, the steric hindrance results in the low interfacial density, which critically determines the limit of the interfacial activity. The interfacial adsorption behaviours of the binary mixtures of C10-APG and SDS or DATB and the ternary mixtures of C10-APG, SDS and DATB were studied in detail, how the efficient synergism effect could be achieved for the mixture to get super high interfacial activity was discussed. This study provides a strategy to reveal how the molecular interfacial behaviours determine the key interfacial characteristics of the novel surfactants, which might provide help to promote their applications.