文献类型：期刊文献

英文题名：Molecular dynamics simulation study on p-p stacking of Gemini surfactants in oil/water systems

作者：Ma, Jule[1,2];Xiao, Peiwen[3,4];Wang, Pingmei[3,4];Han, Xue[3,4];Luo, Jianhui[3,4];Shi, Ruifang[1,2];Wang, Xuan[1,2];Song, Xianyu[5];Zhao, Shuangliang[1,2,6,7]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[3]PetroChina, Res Inst Petr Explorat Dev RIPED, Beijing 100083, Peoples R China;[4]CNPC, Key Lab Nano Chem KLNC, Beijing 100083, Peoples R China;[5]Chongqing Three Gorges Univ, Sch Environm & Chem Engn, Key Lab Water Environm Evolut & Pollut Control Th, Chongqing 404100, Peoples R China;[6]Guangxi Univ, Guangxi Key Lab Petrochem Resource Proc & Proc In, Nanning 530004, Peoples R China;[7]Guangxi Univ, Sch Chem & Chem Engn, Nanning 530004, Peoples R China

年份：2022

卷号：50

起止页码：335

外文期刊名：CHINESE JOURNAL OF CHEMICAL ENGINEERING

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000907280600010)】；

基金：This work is supported by National Natural Science Foundation of China (21878078, and 22108022), and by PetroChina Scientific Research and Technology Development Project (2018A-0907). The authors thank computing resources supported by Chengdu Supercomputing Center.

语种：英文

外文关键词：Surfactants; Interface; Interfacial tension; pi-pi stacking; Microemulsion; Molecular simulation

摘要：Whereas the pi-pi stacking 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 interfacial 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 the pi-pi stacking interaction. Besides, a synergistic effect between the p-p interaction 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. (C) 2022 The Chemical Industry and Engineering Society of China, and Chemical Industry Press Co., Ltd. All rights reserved.