Molecular dynamics simulation study onπ-πstacking of Gemini surfactants in oil/water systems  

作　　者：Jule Ma Peiwen Xiao Pingmei Wang Xue Han Jianhui Luo Ruifang Shi Xuan Wang Xianyu Song Shuangliang Zhao 

机构地区：[1]State Key Laboratory of Chemical Engineering and School of Chemical Engineering,East China University of Science and Technology,Shanghai 200237,China [2]Research Institute of Petroleum Exploration&Development(RIPED),PetroChina,Beijing 100083,China [3]Key Laboratory of Nano Chemistry(KLNC),CNPC,Beijing 100083,China [4]Key Laboratory of Water Environment Evolution and Pollution Control in Three Gorges Reservoir,School of Environmental and Chemical Engineering,Chongqing Three Gorges University,Chongqing 404100,China [5]Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology and School of Chemistry and Chemical Engineering,Guangxi University,Nanning 530004,China

出　　处：《Chinese Journal of Chemical Engineering》2022年第10期335-346,共12页中国化学工程学报（英文版）

基　　金：supported by National Natural Science Foundation of China(21878078,22108022);PetroChina Scientific Research and Technology Development Project(2018A-0907)。

摘　　要：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.

关 键 词：SURFACTANTS Interface Interfacial tension p-p stacking MICROEMULSION Molecular simulation 

分 类 号：TQ423[化学工程]