油水界面上AOT聚集行为的分子动力学模拟

Molecular dynamics simulations on the aggregation of AOT at oil/water interface

用分子动力学模拟(MD)方法研究了2乙基己基琥珀酸酯磺酸钠(AOT)在异辛烷水界面的聚集行为.结果发现:AOT作为界面改性剂可以在油水界面形成单分子层,并随着浓度的增加从不饱和到饱和、从无序到有序发展;由于存在静电相互作用,盐(NaCl)的加入可以改变表面活性剂在油水界面的排列.

The structural characteristics of AOT at isooctane/water interface were investigated by all-atom molecular dynamics method. The simulation results show that the monolayer of AOT at liquid/liquid interface can be formed when AOT molecules are considered as modified agent, and the monolayer can change from unsaturated to saturated layer. Due to the electrostatic interac- tion, the salts （NaCl） added in the solution can modify the structures of the liquld/liquid interface. These phenomena reveal that molecular simulation method can be regarded as an adjunct to the experiments, and can provide the information for the experiments at the molecular level.