文献类型：期刊文献

中文题名：Molecular dynamics simulation study onπ-πstacking of Gemini surfactants in oil/water systems

作者：Jule Ma[1];Peiwen Xiao[2,3];Pingmei Wang[2,3];Xue Han[2,3];Jianhui Luo[2,3];Ruifang Shi[1];Xuan Wang[1];Xianyu Song[4];Shuangliang Zhao[1,5]

机构：[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

年份：2022

期号：10

起止页码：335

中文期刊名：Chinese Journal of Chemical Engineering

外文期刊名：中国化学工程学报（英文版）

收录：CSTPCD;;Scopus;CSCD:【CSCD2021_2022】；PubMed;

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

语种：英文

中文关键词：Surfactants;Interface;Interfacial tension;p-p stacking;Microemulsion;Molecular simulation

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.