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山东大学学报(工学版) ›› 2012, Vol. 42 ›› Issue (2): 77-82.

• 化学与环境 • 上一篇    下一篇

支链烷基苯磺酸盐在油水界面的分子动力学模拟

石静1,2,吕凯2,苑世领2*   

  1. 1. 中国石化胜利油田分公司地质科学研究院, 山东 东营  257015;
    2. 山东大学胶体与界面化学教育部重点实验室,山东 济南 250100
  • 收稿日期:2012-01-06 出版日期:2012-04-20 发布日期:2012-01-06
  • 通讯作者: 苑世领(1970- ),男,山东济南人,教授,博士,主要研究方向为分子动力学模拟. E-mail:shilingyuan@sdu.edu.cn E-mail:shilingyuan@sdu.edu.cn
  • 作者简介:石静(1975- ),女,山东东营人,工程师,博士,主要研究方向为化学驱提高采收率. E-mail:dzyshijing100@163.com
  • 基金资助:

    国家自然科学基金资助项目(21173128);中石化科研攻关项目(P08017)

Molecular dynamics simulation of alkyl benzene sulfonate at the oil-water interface

SHI Jing1,2, L Kai2, YUAN Shi-ling2*   

  1. 1. Geological Scientific Research Institute of Shengli Oilfield Company, SINOPEC, Dongying 257015, China;
    2. State Key Laboratory of Colloid and Interface Chemistry, Shandong University, Jinan 250100, China
  • Received:2012-01-06 Online:2012-04-20 Published:2012-01-06

摘要:

采用分子动力学的方法研究了阴离子表面活性剂十六烷基苯磺酸盐在正十六烷-水界面上的聚集结构,研究了苯环在碳氢链上的取代位置对油水界面性质的影响。由界面生成能和界面层厚度的计算结果可知,苯磺酸盐接在十六烷第2个碳上体系从能量上最稳定,界面厚度最大;不同体系的分子占有面积和分子构象参数决定了不同表面活性剂界面单层膜排列情况。研究结果表明,对于较大碳数烷烃,支链烷基苯磺酸盐结构的影响主要来自于尾链的构象排布,苯环的取代位置越靠近碳链端点,分子占有面积越小,在界面上的吸附能力越强。表面活性剂分子的伸展性和有序性的增加使界面排布更紧密,更容易达到低界面张力,利于驱油。

关键词: 烷基苯磺酸盐, 分子动力学模拟, 界面性质, 分子构象, 油水界面, 表面活性剂

Abstract:

The interfacial aggregates of anionic surfactant and hexadecane benzene sulfonate at the hexadecane-water interface were  studied by atomistic molecular dynamics simulations, and the effect of the attachment position of benzene sulfonate on the hexadecane backbone was discussed. Depending on the interface formation energy and the interfacial thickness, the 2C16-mediated system, in which the benzene sulfonate group  attached to the 2nd carbon in the hexadecane backbone, had the most energetic stable and  thickest interface. Furthermore, the arrangement of the surfactant monolayer at the interface was compared in terms of molecular interfacial area and conformational parameters. The results showed that the influence of the structure of branched alkyl benzene sulfonate was mainly attributed to the conformational alignment of the lipophilic alkyl tail for larger alkanes. As the substituted position of the benzene ring moved closer to the carbon chain endpoint, the surfactants were aligned with a smaller interfacial area, indicating stronger adsorption at the interface. As the extensibility and orderliness of the surfactants molecules increased, the interface arrangement compact more closely,which could make the surfactant correlate with a lower interfacial tension for the hexadecane-water interface and could make it easier for oil flooding.

Key words: alkyl benzene sulfonate, molecular dynamics simulation, interfacial properties, molecular conformation, oil-water interface, surfactants

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