Molecular dynamics simulation of anionic surfactant aggregation at the interface

被引：0
|
作者：
Liu G. [1 ]
Gu D. [1 ]
Ding W. [2 ]
Yu T. [2 ]
Cheng J. [3 ]
机构：
[1] Department of Applied Chemistry, Harbin Institute of Technology
[2] College of Chemistry and Chemical Engineering, Daqing Petroleum Institute
[3] Development Department of Science and Technology, Daqing Oil Field Company Limited
来源：
Shiyou Xuebao, Shiyou Jiagong/Acta Petrolei Sinica (Petroleum Processing Section) | 2011年 / 27卷 / 01期
关键词：
Computer simulation; Dynamic behavior; Molecular dynamics simulations; Sodium dodecyl benzene sulfonate;
D O I：
10.3969/j.issn.1001-8719.2011.01.013
中图分类号：
学科分类号：
摘要：
The separation process of oil-water and the properties of sodium dodecyl benzene sulfonate adsorbed at the water-oil interface were investigated by using molecular dynamics (MD) simulations on a molecular level, considering the variation of molecular structure and the concentration of sodium dodecyl benzene sulfonate in oil-water system, and the oil phase type. The result showed that the oil and water phases reached equilibrium in a short simulation time and an evident oil-water interface was formed. In the alkane-water system, as the alkane is dodecane, the sodium dodecyl benzene sulfonate had the largest interface distribution density and the most trend of absorption to the interface. The maximum adsorption concentration in the oil-water interface was increased with the increase of surfactant concentration first, then slightly descended. These simulation results were consistent with the experimental results. At the same time, the accessible surface area of surfactant could be used to measure the adsorption capacity and the effect of electrolyte on the interfacial tension at oil-water interface. MD method helps to enhance the understanding of the surfactant action in oil-water system and to guide screening of surfactants in tertiary oil recovery technology.
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页码：77 / 84
页数：7
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