物理化学学报 >> 2009, Vol. 25 >> Issue (01): 67-73.doi: 10.3866/PKU.WHXB20090112

研究论文 上一篇    下一篇

水溶液中表面活性剂月桂醇聚氧乙烯醚硫酸钠性能的介观模拟

游慧; 赵波; 王正武   

  1. 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; 上海交通大学农业与生物学院食品工程系, 上海 200240
  • 收稿日期:2008-07-21 修回日期:2008-11-07 发布日期:2008-12-31
  • 通讯作者: 赵波; 王正武 E-mail:zhengwuwang@sjtu.edu.cn;zhaobopaper@gmail.com

Mesoscopic Simulation on Phase Behavior of Sodium Polyoxyethylene Fatty Alcohol Sulfate in Aqueous Solution

YOU Hui; ZHAO Bo; WANG Zheng-Wu   

  1. Jiangsu Key Laboratory of Biofunctional Materials, School of Chemical and Environmental Science, Nanjing Normal University, Nanjing 210097, P. R. China; Department of Food Science Technology, School of Agriculture and Biology, Shanghai Jiaotong University, Shanghai 200240, P. R. China
  • Received:2008-07-21 Revised:2008-11-07 Published:2008-12-31
  • Contact: ZHAO Bo; WANG Zheng-Wu E-mail:zhengwuwang@sjtu.edu.cn;zhaobopaper@gmail.com

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摘要： 采用介观动力学模拟方法MesoDyn研究比较了表面活性剂月桂醇聚氧乙烯醚硫酸钠(AES)和月桂醇硫酸钠(SDS)在水溶液里的聚集行为及相互间作用, 从介观层面上研究了分子结构差异所导致聚集行为的一系列差别. 同时模拟研究了AES/苯体系中各组分对体系形貌的影响. 以苯、正辛醇为油污代表, 通过对密度切片图的研究, 模拟比较了AES对这两种油污去除机理的差异. 选择AES/苯为研究体系, 从介观的层次考察其胶束形成的影响因素. 结果表明, 由于极性头的结构差别, AES和SDS在临界胶束浓度和聚集数方面都有差异, 同时两种表面活性剂之间又存在着较强的协同效应. 除疏水性作用、氢键作用外, 亲水性作用也在胶束形成中起重要作用. 对密度切片图的观察得出, 由于所选择油污的结构差异导致了AES对其增溶方式的差异.

关键词: MesoDyn, AES, 聚集行为, 增溶方式, 协同效应

Abstract: MesoDyn density functional simulation method was used to study differences between the aggregation behavior and the synergistic effect of sodium polyoxyethylene fatty alcohol sulfate (AES) and sodium dodecyl sulfate (SDS). The ingredient concentration dependence of the AES/benzene system morphology at the mesoscopic level was also investigated. The oil elimination mechanism of AES/benzene and AES/n-octanol in micelles at 30%/5% (φ) concentrations were analyzed by density slices. AES and SDS were found to have different critical micelle concentrations and accumulation numbers because of their different molecular structures but their cooperative effect was very strong in this system. Besides the hydrophobic and hydrogen bonding interactions, the hydrophilic group also played an important role in the formation of micelles. Oil solubilization for AES/benzene and AES/n-octanol was different because of the oil’s structural distinction.

Key words: MesoDyn, AES, Aggregation behavior, Water solubility enhancement, Synergetic effect