物理化学学报 >> 2017, Vol. 33 >> Issue (6): 1214-1222.doi: 10.3866/PKU.WHXB201704075

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双链阴离子表面活性剂1-烷基-癸基磺酸钠在气/液界面聚集行为:分子动力学模拟研究

陈贻建1,*(),周洪涛1,葛际江1,徐桂英2   

  1. 1 中国石油大学(华东)石油工程学院,山东青岛266580
    2 山东大学胶体与界面化学教育部重点实验室,济南250100
  • 收稿日期:2016-10-13 发布日期:2017-05-19
  • 通讯作者: 陈贻建 E-mail:chenyijiancs@126.com
  • 基金资助:
    山东省自然科学基金重点项目(ZR2014EZ002);国家自然科学基金项目(51574266)

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 E-mail:chenyijiancs@126.com
  • Supported by:
    The project was supported by the Shandong Provincial Natural Science Foundation, China(ZR2014EZ002);National Natural Science Foundation of China(51574266)

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摘要：

采用分子动力学模拟方法研究了双链阴离子表面活性剂1-烷基-癸基磺酸钠（1-Cm-C9-SO3Na）在气/液界面的聚集行为。通过分析体系中各组分的密度分布和径向分布函数，考察了m大小对其界面性质的影响。结果表明：随着m的增大，表面活性剂的疏水性增强，疏水碳链的倾斜角也随之降低；m=4时，1-C4-C9-SO3Na分子采用平躺的方式在界面上聚集，S-Na+和S-S的相互作用最大，极性头基的水化能力最弱。通过模拟和实验对比得出，m增加到4个时，对该类双链阴离子表面活性剂性能的提高最显著。

关键词: 分子动力学模拟, 1-烷基-癸基磺酸钠(1-Cm-C9-SO3Na), 气-液界面, 聚集行为

Abstract:

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