Molecular Dynamics Simulation of Anionic Surfactant Aggregation at the Oil/Water Interface

We performed molecular dynamics (MD) simulations to investigate the demixing process of a three-component system, i.e., oil, water, and an anionic surfactant from the initial "homogeneous phase" to "two separated phases" and the effect of sodium dodecyl benzene sulfonate (SDBS) in this process was investigated. The two oil/water phases reached equilibrium in a short simulation time and an evident oil/water interface was formed. In the presence of SDBS the separation time of oil and water gradually increased as the concentration of SDBS increased and SDBS formed an evident interface membrane when the system reached equilibrium. Simulation results show that the MD method can be used as an adjunct and can provide the necessary information for experiments on the microstructural properties of molecular structures.