| 2 | Molecular dynamics simulation study onπ-πstacking of Gemini surfactants in oil/water systems显示文摘Whereas theπ-πstacking interactions at oil/water interfaces can affect interfacial structures hence the interfacial properties,the underlying microscopic mechanism remains largely unknown.We reported an all-atom molecular dynamics(MD)simulation study to demonstrate how the Gemini surfactants with pyrenyl groups affect the interracial properties,structural conformations,and the motion of molecules in the water/n-octane/surfactant ternary systems.It is found that the pyrenyl groups tend to be vertical to the interface owing to theπ-πstacking interaction.Besides,a synergistic effect between theπ-πinteraction and steric hindrance is found,which jointly affects the coalescence of liquid droplets.Therefore,the existence of aromatic groups and a moderate number of surfactants helps to form microemulsion.This work provides a molecular understanding of Gemini surfactants with aromatic groups in microemulsion preparation and applications. | Jule Ma Peiwen Xiao Pingmei Wang Xue Han Jianhui Luo Ruifang Shi Xuan Wang Xianyu Song Shuangliang Zhao | 2022 | Chinese Journal of Chemical Engineering2022，，10： | 0 |
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