Molecular Dynamics Simulation of the Effects of Complex Surfactants on Oil–Water Interaction and Aggregation Characteristics at the Interface

In response to the problem of complex interaction between oil and water in the oil-water interface, especially heavy oil and water, this study investigated the effects of complex surfactants on the interaction of two phases and their aggregation characteristics by molecular dynamics simulation. The results showed that increasing the content of sodium lauryl polyether carboxylate (AEC-9Na) was beneficial to the coordination between it and alkyl glycoside (APG-10), improved the interfacial activity, and enhanced the interfacial stability of the composite system, and the best effect was achieved when AEC-9Na:APG-10 = 8:2. The thickness of the oil and water film on the oil-water interface was irregular. When the concentration of AEC-9Na was lower than that of APG-10, the total thickness of the interfacial film (ttotal) first increased. When the content of AEC-9Na is higher, a large number of sodium ions were adsorbed near the -COO- group of AEC-9Na, which will polarize out of the hydration layer structure and attract water molecules from the second hydration layer on the heavy oil surface to the first hydration layer through electrostatic interaction. Then, the thickness of the interface film was compressed, and the interface film was reduced. When the ratio increased to 10:0, the oil and water phase competed to adsorb surfactant molecules, and the headgroup tended to lay on the interface. Moreover, the hydrophilicity of the surfactant layer was weakened, and the thickness of the water film decreased. The distribution of surfactant was looser than 8:2, the light components of heavy oil molecules (saturated and aromatic hydrocarbons) entered the gap between surfactants in large quantities, and the hydrophobic tail chain tended to be laid on the oil-water interface. The oleophilicity of the surfactant layer increased, and the thickness of the oil film remarkably increased, so the total thickness of the interface film increased again.