Abstract: MesoDyn density functional simulation method was used to study differences between the aggregation behavior and the synergistic effect of sodium polyoxyethylene fatty alcohol sulfate (AES) and sodium dodecyl sulfate (SDS). The ingredient concentration dependence of the AES/benzene system morphology at the mesoscopic level was also investigated. The oil elimination mechanism of AES/benzene and AES/n-octanol in micelles at 30%/5% (φ) concentrations were analyzed by density slices. AES and SDS were found to have different critical micelle concentrations and accumulation numbers because of their different molecular structures but their cooperative effect was very strong in this system. Besides the hydrophobic and hydrogen bonding interactions, the hydrophilic group also played an important role in the formation of micelles. Oil solubilization for AES/benzene and AES/n-octanol was different because of the oil’s structural distinction.

Key words: MesoDyn, AES, Aggregation behavior, Water solubility enhancement, Synergetic effect