Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (19): 2235-2240. Previous Articles     Next Articles

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  1. (1中石化上海石油化工研究院 上海 201208)
    (2复旦大学化学系 上海 200433)
  • 投稿日期:2010-11-10 修回日期:2011-05-20 发布日期:2011-06-28
  • 通讯作者: 李晓锋

Molecular Dynamics Simulations of Nonionic Surfactant at the Air/water Interface

Li Xiaofeng*,1 Li Yingcheng1 Wu Zhiyong1 Xie Zaiku1 Fan Kangnian2   

  1. (1Shanghai Research Institute of Petrochemical Technology, SINOPEC, Shanghai 201208)
    (2Department of Chemistry, Fudan University, Shanghai 200433)
  • Received:2010-11-10 Revised:2011-05-20 Published:2011-06-28
  • Contact: Xiao-Feng Li

Molecular dynamics simulations have been carried out to study the microscopic properties of monolayer of monododecyl ethers of poly-oxyethylene glycol absorbed at the air/water interface. The structure-behavior relationship was investigate through the calculation of the interfacial tension. The calculated interfacial tensions with the number of ethylene oxide groups agree well with the experimental data with the error within 5 mN•m-1. The thickness of the hydrophilic parts increased as the increasing of ethylene oxide groups while there was the maximum thickness of hydrophobic parts with six ethylene oxide groups, which are also in good agreement with the neutron reflection experiments. It is also found that the hydrophilic parts are more tilted toward the plane of the interface compared to the hydrophobic parts.

Key words: nonionic surfactant, air/water interface, molecular dynamics, interfacial tension

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