Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (01): 65-70.doi: 10.3866/PKU.WHXB20110106

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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).

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