物理化学学报 >> 2011, Vol. 27 >> Issue (01): 65-70.doi: 10.3866/PKU.WHXB20110106

理论与计算化学 上一篇    下一篇

Triton X-100/甲苯/水三元体系界面张力的耗散颗粒动力学模拟

靖波1, 张健1, 吕鑫1, 朱玥珺1, 张凤久2, 姜伟3, 谭业邦4   

  1. 1. 中海油研究总院海洋石油高效开发国家重点实验室, 北京100027;
    2. 中海石油(中国)有限公司, 北京100010;
    3. 中国海洋石油总公司, 北京100010;
    4. 山东大学化学与化工学院, 济南250100
  • 收稿日期:2010-09-08 修回日期:2010-09-28 发布日期:2010-12-31
  • 通讯作者: 靖波 E-mail:jingbo@cnooc.com.cn
  • 基金资助:

    国家科技重大专项(2008ZX05024)和国家高技术研究发展计划(863) (2007AA090701)资助项目

Dissipative Particle Dynamics Simulation of Interface Tension in the Ternary Triton X-100/Toluene/H2O System

JING Bo1, ZHANG Jian1, Lü Xin1, ZHU Yue-Jun1, ZHANG Feng-Jiu2, JIANG Wei3, TAN Ye-Bang4   

  1. 1. State Key Laboratory of Offshore Oil Exploitation, China National Offshore Oil Corporation (CNOOC) Research Institute, Beijing 100027, P. R. China;
    2. CNOOC Limited, Beijing 100010, P. R. China;
    3. CNOOC, Beijing 100010, P. R. China;
    4. School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, P. R. China
  • Received:2010-09-08 Revised:2010-09-28 Published:2010-12-31
  • Contact: JING Bo E-mail:jingbo@cnooc.com.cn
  • Supported by:

    The project was supported by the National Science and Technology Major Project of China (2008ZX05024) and National High Technology Research and Development Program of China (863) (2007AA090701).

摘要:

采用耗散颗粒动力学方法在介观层次上模拟了非离子表面活性剂Triton X-100 在油/水界面上的分布行为, 并把用于油/水二元体系界面张力的计算方法拓展到含表面活性剂的三元体系. 利用该方法可以得到与实验数值吻合的界面张力数据. 另外, 模拟结果直观展示了表面活性剂界面张力与界面密度的关系, 为表面活性剂复配增效理论提供了依据. 该模拟方法给出的微观信息可以为驱油体系配方筛选和表面活性剂有效应用提供指导.

关键词: 耗散颗粒动力学, 分子模拟, 界面张力, 表面活性剂, 界面密度

Abstract:

The assembly behavior of the nonionic surfactant Triton X-100 at the water/oil interface was studied at the mesoscopic level using a dissipative particle dynamics simulation. We extended the calculation method for interfacial tension from a binary water/oil system to a ternary system with surfactants. In particular, the simulated results of interfacial tension that were chosen for illustration are in excellent agreement with the experimental results. Additionally, we discuss the relationship between interfacial tension and interfacial density, which supports the synergistic theory of mixed surfactants. The microscopic information obtained from the simulated method will opens another door for the selection and application of surfactants in enhanced oil recovery.

Key words: Dissipative particle dynamics, Molecular simulation, Interfacial tension, Surfactant, Interfacial density

MSC2000: 

  • O648