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

Your Location：

Home >

Browse articles >

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
- Chinese Journal of Chemical Engineering Vol. 50, Issue 10, Pages: 335-346(2022)
- 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：
  CLC：
- Published：2022
- Accepted：
Scan QR Code
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：

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.

关键词

Keywords

references

Views

114

Downloads

CSCD

Alert me when the article has been cited

Submit

Tools

Publicity Resources

Fluorosurfactants and their application in droplet microreactors: An overview

Insight into the behavior at the hygroscopicity and interface of the hydrophobic imidazolium-based ionic liquids

Progress in molecular-simulation-based research on the effects of interface-induced fluid microstructures on flow resistance

Study on the effect of modified magnetic nanoparticles Co3O4@HPAM monomer ratio on viscosity reduction of thick oil emulsification

Optimize the loading position of Ru doped Fe2O3-CeO2 nanospheres to enhance the low-temperature degradation performance on trichloroethylene

Related Author

Wei Cheng

Huilin Wen

Xiaoqiang Chen

Shaobin Zhang

Ziyi Yu

Guohui Zhou

Kun Jiang

Zhenlei Wang

Related Institution

State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemical Engineering, Nanjing Tech University

School of Chemistry and Chemical Engineering, Qingdao University

College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University

Energy Engineering, Division of Energy Science, Luleå University of Technology, Luleå

School of Pipeline Engineering, Xi'an Shiyou University

⁰