Phase Behavior of Amphiphiles at Liquid Crystals/Water Interface: A Coarse-grained Molecular Dynamics Study  

作　　者：Yu-ting Ouyang 郭洪霞 

机构地区：[1]Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory for Polymer Physics and Chemistry,Institute of Chemistry, Chinese Academy of Sciences

出　　处：《Chinese Journal of Polymer Science》2014年第10期1298-1310,共13页高分子科学（英文版）

基　　金：financially supported by the Naional Natural Science Foundation of China(Nos.21174154,50930002 and 20874110);the Supercomputer Center of Chinese Academy of Sciences

摘　　要：We present a coarse-grained molecular dynamics simulation study of phase behavior of amphiphilic monolayers at the liquid crystal （LC）/water interface. The results revealed that LCs at interface can influence the lateral ordering of amphiphiles. Particularly, the amphiphile tails along with perpendicularly penetrated LCs between tails undergo a two-dimension phase transition from liquid-expanded into a liquid-condensed phase as their area density at interface reaches 0.93. While, the liquid-condensed phase of the monolayer never appears at oil/water interface with isotropic shape oil particles. These findings reveal the penetration of anisotropic LC can promote ordered lateral organization of amphiphiles. Moreover, we find the phase transition point is shifted to lower surface coverage of amphiphiles when the LCs have larger affinity to the amphiphile tails.We present a coarse-grained molecular dynamics simulation study of phase behavior of amphiphilic monolayers at the liquid crystal （LC）/water interface. The results revealed that LCs at interface can influence the lateral ordering of amphiphiles. Particularly, the amphiphile tails along with perpendicularly penetrated LCs between tails undergo a two-dimension phase transition from liquid-expanded into a liquid-condensed phase as their area density at interface reaches 0.93. While, the liquid-condensed phase of the monolayer never appears at oil/water interface with isotropic shape oil particles. These findings reveal the penetration of anisotropic LC can promote ordered lateral organization of amphiphiles. Moreover, we find the phase transition point is shifted to lower surface coverage of amphiphiles when the LCs have larger affinity to the amphiphile tails.

关 键 词：Phase behavior Amphiphilic monolayer Lateral ordering Molecular simulation Liquid crystal. 

分 类 号：O647.1[理学—物理化学]