物理化学学报 >> 2009, Vol. 25 >> Issue (01): 6-12.doi: 10.3866/PKU.WHXB20090102

研究论文 上一篇    下一篇

阴离子表面活性剂在油水界面聚集的分子动力学模拟

李振泉; 郭新利; 王红艳; 李青华; 苑世领; 徐桂英; 刘成卜   

  1. 中国石化胜利油田分公司地质科学研究院, 山东 东营 257015; 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:2008-08-04 修回日期:2008-09-29 发布日期:2008-12-31
  • 通讯作者: 苑世领 E-mail:shilingyuan@sdu.edu.cn

Molecular Dynamics Simulation of Anionic Surfactant Aggregation at the Oil/Water Interface

LI Zhen-Quan; GUO Xin-Li; WANG Hong-Yan; LI Qing-Hua; YUAN Shi-Ling; XU Gui-Ying; LIU Cheng-Bu   

  1. Institute of Geology Science, Shengli Oilfield Ltd. Co., Dongying 257015, Shandong Province, P. R. China; Key Laboratory of Colloid and Interface Chemistry, Ministry of Education, Shandong University, Jinan 250100, P. R. China
  • Received:2008-08-04 Revised:2008-09-29 Published:2008-12-31
  • Contact: YUAN Shi-Ling E-mail:shilingyuan@sdu.edu.cn

摘要: 用分子动力学方法模拟了油、水和阴离子表面活性剂组成的混合溶液从初始“均相”到“油水两相”分离的动力学过程, 研究了十二烷基苯磺酸钠(SDBS)在界面分离过程中的作用. 模拟发现, 油水两相能够在短时间内分离达到平衡, 形成一个明显的油水界面; 在SDBS存在情况下, 油水界面的分离时间随着SDBS浓度的增加逐渐增加, 达到平衡时SDBS会在界面处形成一个明显的界面膜, 并对油水界面处的水分子有限制作用. 模拟表明, 分子动力学方法可以作为实验的一种补充, 为实验提供必要的微观分子结构信息.

关键词: 油水界面, 阴离子表面活性剂, 分子动力学模拟

Abstract: We performed molecular dynamics (MD) simulations to investigate the demixing process of a three-component system, i.e., oil, water, and an anionic surfactant from the initial“homogeneous phase”to“two separated phases”and the effect of sodium dodecyl benzene sulfonate (SDBS) in this process was investigated. The two oil/water phases reached equilibrium in a short simulation time and an evident oil/water interface was formed. In the presence of SDBS the separation time of oil and water gradually increased as the concentration of SDBS increased and SDBS formed an evident interface membrane when the systemreached equilibrium. Simulation results show that the MD method can be used as an adjunct and can provide the necessary information for experiments on the microstructural properties of molecular structures.

Key words: Oil/water interface, Anionic surfactant, Molecular dynamics simulation

MSC2000: 

  • O641