双亲表面活性剂在离子液体中自组装行为的分子动力学模拟研究.doc

双亲表面活性剂在离子液体中自组装行为的分子动力学模拟研究

摘    要
本文通过采用粗粒化模型的分子动力学模拟方法，对双亲表面活性剂在EAN离子液体中自组装过程进行研究。通过模拟，我们发现C12E5这种双亲表面活性剂在EAN离子液体中能够进行自发团聚。在70 ns的模拟时间内，60条双亲表面活性剂分子最终自组装形成一个球状胶束。通过延长模拟时间至90 ns，我们发现这种球形胶束的形状不在发生变化，且能量趋于恒定，因此，我们认为60条C12E5在EAN离子液体中自发团聚形成稳定的球状胶束。

关键词：双亲表面活性剂；离子液体；分子自组装；分子动力学模拟；粗粒化模
        型     
Abstract
In this paper, amphiphilic self-assembly in EAN in ionic liquids was studied by means of coarse-grained molecular dynamics simulations. On the basis of the simulation results, we found that amphiphilic surfactants (C12E5) are able to self-organize in EAN ionic liquids. When the simulation time is up to 70 ns, surfactants tended to self-organize with a big spherical micelle. With our simulations up to 90 ns, the shape and size of the micelles was always stable, and the energy of our simulation system was constant. So, it could be sure that 60 surfactants of C12E5 molecules can self-assemble with a steady spherical micelle in EAN in ionic liquids

Keywords: Amphiphile surfactants；Ionic Liquid；Self-assembly；Molecular
          Dynamics Simulation；Coarse-Grained model

 
目    录
摘    要 I
Abstract II
目    录 III
第一章 前 言 1
1.1表面活性剂 1
1.2 纳米材料 2
1.3 离子液体 4
1.4 分子动力学模拟 7
第二章 模拟部分 8
2.1 CG模型的建立 8
2.2 CG模型参数的确定 9
2.3 模拟方法 11
第三章 结果与讨论 12
3.1对模拟体系进行平衡判断 12
3.2双亲表面活性剂C12E5在EAN离子液体中的自组装过程 13
第四章 结论 17
参考文献 18
致 谢 20