Microscopic Aggregation and Film‐Forming Characteristics of Lubricant Additives on Oil–Water Interface: <scp>MD</scp> Simulation and Experiments on Water Separability

ABSTRACT The anti‐emulsification property of lubricating oil is an important index to measure the quality of oil. In this paper, the behaviour of surfactants such as lubricating oil additives at the oil–water interface and the influence of the position of ethylene oxide (EO) and propylene oxide (PO) in the block polyether demulsifier on the demulsification effect were investigated by molecular simulation and experimental verification. The properties of seven lubricating oil additives with different functions and two pairs of isomers were investigated by molecular simulation, and their demulsification effects were verified by experiments. Some simulation results such as interface thickness and density distribution can accurately predict the experimental demulsification effect. Moreover, it was found that the position isomerism of surfactants affected the demulsification performance by changing the lipophilic balance and interface properties. The demulsification performance of sequenced copolymers is generally better than that of anti‐sequenced copolymers. The accurate prediction of molecular dynamics simulation makes the selection of lubricating oil demulsifier more extensive and has practical application value.