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

doi:10.1016/j.cjche.2022.06.010

Chinese Journal of Chemical Engineering ›› 2022, Vol. 50 ›› Issue (10): 335-346.DOI: 10.1016/j.cjche.2022.06.010

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

Jule Ma¹, Peiwen Xiao^2,3, Pingmei Wang^2,3, Xue Han^2,3, Jianhui Luo^2,3, Ruifang Shi¹, Xuan Wang¹, Xianyu Song⁴, Shuangliang Zhao^1,5

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:2023-01-04 Published:2022-10-28
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.

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

Jule Ma¹, Peiwen Xiao^2,3, Pingmei Wang^2,3, Xue Han^2,3, Jianhui Luo^2,3, Ruifang Shi¹, Xuan Wang¹, Xianyu Song⁴, Shuangliang Zhao^1,5

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

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.

Abstract

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

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

Jule Ma, Peiwen Xiao, Pingmei Wang, Xue Han, Jianhui Luo, Ruifang Shi, Xuan Wang, Xianyu Song, Shuangliang Zhao. Molecular dynamics simulation study on π-π stacking of Gemini surfactants in oil/water systems[J]. Chinese Journal of Chemical Engineering, 2022, 50(10): 335-346.

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

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

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