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

Jule Ma; Peiwen Xiao; Pingmei Wang; Xue Han; Jianhui Luo; Ruifang Shi; Xuan Wang; Xianyu Song; Shuangliang Zhao

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

Chemical Engineering Thermodynamics | Updated：2026-01-06

- 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
- 中国化学工程学报（英文版） 2022年50卷第10期页码：335-346
- Affiliations：
  
  1. State Key Laboratory of Chemical Engineering and School of Chemical Engineering, East China University of Science and Technology,Shanghai,China,200237
  2. Research Institute of Petroleum Exploration & Development (RIPED), PetroChina,Beijing,China,100083
  3. Key Laboratory of Nano Chemistry (KLNC), CNPC,Beijing,China,100083
  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,China,404100
  5. Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology and School of Chemistry and Chemical Engineering, Guangxi University,Nanning,China,530004
- Author bio：
- Funds：
- DOI：
  中图分类号：
- 纸质出版：2022
- Accepted：
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Jule Ma, Peiwen Xiao, Pingmei Wang, 等. Molecular dynamics simulation study on π-π stacking of Gemini surfactants in oil/water systems[J]. 中国化学工程学报（英文版）, 2022,50(10):335-346.

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.
Jule Ma, Peiwen Xiao, Pingmei Wang, 等. Molecular dynamics simulation study on π-π stacking of Gemini surfactants in oil/water systems[J]. 中国化学工程学报（英文版）, 2022,50(10):335-346. DOI：

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. DOI：

摘要

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/

-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.

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