均聚物分子链长对A/AB/B聚合物共混体系界面性质影响的Monte Carlo模拟研究

doi:10.7503/cjcu20150297

摘要/Abstract

摘要：

利用格子Monte Carlo(MC)模拟方法研究了均聚物/两嵌段共聚物/均聚物(A/AB/B)共混体系中均聚物分子链长对界面性质的影响. 研究结果表明, 当两嵌段共聚物的分子链长N_C=20时, 随着均聚物分子链长N_H从10增至60, 界面厚度增加, 取向参数q随着均聚物分子链长的增长而先减小后增大, 即共聚物分子在垂直界面方向的拉伸程度先减弱后增强; 当两嵌段共聚物的分子链长N_C=60时, 随均聚物分子链长的增加, 界面厚度减小, 共聚物分子链取向参数q减小, 分子在垂直界面方向的拉伸程度减弱.

关键词: 共混体系, 界面性质, Monte Carlo模拟

Abstract:

We employed Monte Carlo simulation to investigate the effects of chain length of the homopolymer on the interfacial properties between two immiscible homopolymers. When the chain length of diblock copolymer is fixed at N_C=20, as the chain length(N_H) of homopolymer increases from 10 to 60, the interface thickness increases significantly. The orientation parameter q of the diblock copolymer chain decreases with the increase of N_H from 10 to 40, but enlarges with the further increase of homopolymer chain length, which means that the stretching of diblock copolymer displays a non-monotonic dependence on the homopolymer chain length. When the diblock copolymer chain length is fixed as N_C=60, as the chain length of homopolymer increases from N_H=10 to 60, the interface thickness decreases and the diblock copolymer chain orientation parameter q decreases, indicating that the stretching of diblock chain is weakened.

Key words: Polymer blend, Interfacial property, Monte Carlo simulation

中图分类号:

O641

TrendMD:

刘冬梅, 段晓征, 石彤非, 蒋放, 张汉壮. 均聚物分子链长对A/AB/B聚合物共混体系界面性质影响的Monte Carlo模拟研究. 高等学校化学学报, 2015, 36(12): 2532.

LIU Dongmei, DUAN Xiaozheng, SHI Tongfei, JIANG Fang, ZHANG Hanzhuang. Monte Carlo Simulation of Effects of Homopolymer Chain Length on Interfacial Properties of A/AB/B Ternary Polymer Blends^†. Chem. J. Chinese Universities, 2015, 36(12): 2532.

图/表 10

Fig.1 Snapshots of the system(A—D) and diblock polymers(E—H) The chain length of the copolmer is fixed as NC=20. The chain length of the homopolymer at NH=10(A, E), NH=20(B, F), NH=40(C, G) and NH=60(D, H).

Fig.2 Density distribution of homopolymer segments(A) and diblock copolymer segments(B) as a function of the chain length of homopolymer(NC=20) The solid and vacant symbols of (A) represent homopolymers A and B, respectively.

Fig.3 Interface coverage ratio(σ) and saturated interface density of homopolymer and diblock copolymer(NC=20) (A) NH=10; (B) NH=30.

Fig.4 Interface thickness of the blends as a function of the chain length of homopolymer(NC=20)

Fig.5 Chain orientation parameter(q) as a function of the chain length of homopolymer(NC=20)

Fig.6 Snapshots of the system(A—D) and diblock polymers(E—H) The chain length of the copolmer is fixed as NC=60. The chain length of the homopolymer at NH=10(A, E), NH=20(B, F), NH=40(C, G) and NH=60(D, H).

Fig.7 Density distribution of homopolymer segments(A) and diblock copolymer segments(B) as a function of the chain length of homopolymer(NC=60) The solid and vacant symbols of (A) represent homopolymers A and B, respectively.

Fig.8 Interface coverage ratio(σ) and saturated interface density of homopolymer and diblock copolymer(NC=60) (A) NH=10; (B) NH=30.

Fig.9 Interface thickness of the blends as a function of the chain length of homopolymer(NC=60)

Fig.10 Chain orientation parameter(q) as a function of the chain length of homo-polymer(NC=60)

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