Molecular Dynamics Simulation of Sulfobetaine-Type Zwitterionic Surfactants at the Decane/Water Interface: Structure, Interfacial Properties

Abstract

Molecular dynamics simulations of interfacial properties of new sulfobetaine-type zwitterionic surfactants were performed using a united atomistic model, and a detailed analysis of hydrophilicity, temperature sensitivity, and salt resistance of surfactants was carried out. The new model was parameterized to reproduce the density and showed good agreement with experimental values. The results showed that the surfactant will not cease to be effective with the increase of the temperature from 300 to 373 K but as it rises, the interfacial tension will have a reduction. This kind of surfactant can be proved to remain an activity at high concentration of monovalent and divalent cations. It has commendable salt tolerance.