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化学学报
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化学学报 ›› 2009, Vol. 67 ›› Issue (6): 483-487. 上一篇    下一篇

研究论文

月桂醇聚氧乙烯醚与十二烷基硫酸钠聚集行为的介观模拟

张世仙a,b 游 慧a,c 赵 波c 王正武*,a

  

  1. (a上海交通大学农业与生物学院食品工程系 上海 200240)
    (b遵义师范学院化学系 贵州 遵义 563002)
    (c江苏省生物功能材料重点实验室 南京师范大学化学与环境科学学院 南京 210097)

  • 投稿日期:2008-09-24 修回日期:2008-11-06 发布日期:2009-03-28
  • 通讯作者: 王正武

Mesoscopic Simulation Study on the Aggregation Behavior between Lauryl Alcohol Polyoxyethylene and Sodium Lauryl Sulfate

Zhang, Shixiana,b You, Huia,c Zhao, Boc Wang, Zhengwu*,a

  

  1. (a Department of Food Science & Technology, School of Agriculture and Biology, Shanghai Jiaotong University,
    Shanghai 200240)
    (b Department of Chemistry, Zunyi Normal College, Zunyi, Guizhou 563002)
    (c Jiangsu Key Laboratory of Biofunctional Materials, School of Chemical and Environmental Science,
    Nanjing Normal University, Nanjing 210097)
  • Received:2008-09-24 Revised:2008-11-06 Published:2009-03-28
  • Contact: Zheng-Wu WANG

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被引次数

4 | 2

采用MesoDyn密度泛函方法研究了月桂醇聚氧乙烯醚(C12E10)与十二烷基硫酸钠体系(SDS)之间的相互作用, 模拟了它们的聚集体形成的微观动态过程以及聚集形貌的演变, 研究了剪切作用对相行为的影响. 通过二维密度切片图, 探讨了C12E10/SDS复配体系中珠子间的聚集方式. 在此基础上, 以苯、正辛醇为油污代表, 直观地比较了C12E10/SDS对这两种油污的去除机理的差异. 结果表明: 非离子表面活性剂C12E10与阴离子表面活性剂SDS之间存在很强的协同作用, 在各自浓度很低时就会有聚集行为发生. 剪切作用对体系相行为的影响在一定程度上解释了真实实验与模拟的差别原因所在. 对密度切片图的观察可得出由于所选油污结构的差异导致了复配体系对其增溶方式的差异.

关键词: 月桂醇聚氧乙烯醚, 十二烷基硫酸钠, 协同作用, 介观模拟

MesoDyn density functional simulation method was used to study the interactions between lauryl alcohol polyoxyethylene (C12E10) and sodium Lauryl sulfate (SDS). The micro dynamic process of aggregate formation and the aggregate morphology were reported. The effect of shear to original phase was studied by simulating with varied shear rate. Intuitively demonstrate the gathering way for 20% C12E10/20% SDS system by two-dimensional slices analysis. On this basis, using benzene and octanol as oil, the oil elimination mechanism of 20% C12E10/20% SDS for these two representations were compared. Simulation results showed that a strong synergetic effect was between non-ionic surfactant C12E10 and anion surfactant SDS, as the accumulation behavior occurred when the respective concentration was very low. Different phases could be obtained at various shear rates for the same concentration, which to a certain extent explained the difference between the experiment and simulation. And it was found that the oil solubilization for the definite system was different because of the oil different structures. In a word, obtained results helped to enhance understanding of the synergistic interaction and can provided certain theory instructions for the duplicated system effective application.

Key words: lauryl alcohol polyoxyethylene, sodium lauryl sulfate, synergetic effect, mesoscopic simulation