文献类型：期刊文献

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

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

卷号：50

起止页码：335

外文期刊名：Chinese Journal of Chemical Engineering

收录：EI(收录号：20224112859310)

语种：英文

外文关键词：Aromatic compounds - Microemulsions - Molecular dynamics

摘要：Whereas the π-π 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 π-π stacking interaction. Besides, a synergistic effect between the π-π 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. ? 2022 The Chemical Industry and Engineering Society of China, and Chemical Industry Press Co., Ltd