SCI和EI收录∣中国化工学会会刊

中国化学工程学报 ›› 2022, Vol. 50 ›› Issue (10): 335-346.DOI: 10.1016/j.cjche.2022.06.010

• Chemical Engineering Thermodynamics • 上一篇    下一篇

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

Jule Ma1, Peiwen Xiao2,3, Pingmei Wang2,3, Xue Han2,3, Jianhui Luo2,3, Ruifang Shi1, Xuan Wang1, Xianyu Song4, Shuangliang Zhao1,5   

  1. 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
  • 收稿日期:2022-03-12 修回日期:2022-06-10 出版日期:2022-10-28 发布日期:2023-01-04
  • 通讯作者: Shuangliang Zhao,E-mail:szhao@ecust.edu.cn
  • 基金资助:
    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.

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

Jule Ma1, Peiwen Xiao2,3, Pingmei Wang2,3, Xue Han2,3, Jianhui Luo2,3, Ruifang Shi1, Xuan Wang1, Xianyu Song4, Shuangliang Zhao1,5   

  1. 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
  • Received:2022-03-12 Revised:2022-06-10 Online:2022-10-28 Published:2023-01-04
  • Contact: Shuangliang Zhao,E-mail:szhao@ecust.edu.cn
  • Supported by:
    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.

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.

关键词: Surfactants, Interface, Interfacial tension, π-π, stacking, Microemulsion, Molecular simulation

Abstract: 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.

Key words: Surfactants, Interface, Interfacial tension, π-π, stacking, Microemulsion, Molecular simulation