Acta Phys. -Chim. Sin. ›› 2017, Vol. 33 ›› Issue (6): 1214-1222.doi: 10.3866/PKU.WHXB201704075

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Aggregation Behavior of Double-Chained Anionic Surfactant 1-Cm-C9-SO3Na at Air/Liquid Interface: Molecular Dynamics Simulation

Yi-Jian CHEN1,*(),Hong-Tao ZHOU1,Ji-Jiang GE1,Gui-Ying XU2   

  1. 1 College of Petroleum Engineering, China University of Petroleum(Huadong), Qingdao 266580, Shandong Province, P. R. China
    2 Key Laboratory of Colloid and Interface Chemistry, Shandong University, Ministry of Education, Jinan 250100, P. R. China
  • Received:2016-10-13 Published:2017-05-19
  • Contact: Yi-Jian CHEN
  • Supported by:
    The project was supported by the Shandong Provincial Natural Science Foundation, China(ZR2014EZ002);National Natural Science Foundation of China(51574266)


The aggregation behavior of the double-chained anionic surfactant 1-alkyl-decyl sodium sulfonate (1-Cm-C9-SO3-Na) at the air/liquid interface was investigated using molecular dynamics simulation. The influences of the m value on the interfacial properties of the surfactant were compared using density profile and radial distribution function (RDF). The results showed that the hydrophobic ability of the surfactant increase and the slant angles of hydrophobic carbon chains decrease with increasing m. For m=4, the 1-C4-C9-SO3Na form aggregates by lying on the interface; the S-S and S-Na+ interactions are the highest for m=4 among all systems studied, while the hydration ability of its polar head is the weakest. The simulation and experimental results show that the interfacial performance is the best for 1-C4-C9-SO3Na.

Key words: Molecular dynamics simulation, 1-Alkyl-decyl sodium sulfonate, Air/liquid interface, Aggregation behavior