Triton X-100/甲苯/水三元体系界面张力的耗散颗粒动力学模拟

doi:10.3866/PKU.WHXB20110106

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. 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

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

JING Bo, ZHANG Jian, Lü Xin, ZHU Yue-Jun, ZHANG Feng-Jiu, JIANG Wei, TAN Ye-Bang. Dissipative Particle Dynamics Simulation of Interface Tension in the Ternary Triton X-100/Toluene/H₂O System[J]. Acta Phys. -Chim. Sin. 2011, 27(01), 65-70. doi: 10.3866/PKU.WHXB20110106

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

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