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采用Monte Carlo模拟方法研究了在本体条件下形成四角排列柱状相的ABC线型三嵌段共聚物在受限孔道中的自组装行为.模拟结果表明共聚物的自组装结构依赖受限孔道的尺寸.在尺寸较大的孔道中,自组装结构与体系的初始态无关,表现出单一的套索结构;而在尺寸较小的孔道中,自组装结构与体系的初始态有关,表现出双螺旋、平行柱、堆积盘等结构.进一步研究结果表明,当孔道直径与体系在本体条件下的平衡周期不匹配时,体系相互作用能密度高的结构出现的概率高;而二者相匹配时,相互作用能密度高的结构出现的概率低.此外,对同一螺旋结构的统计分析表明,随着孔道尺寸的增加,体系中高分子链的均方末端距也随之增加,并且高分子链在圆柱孔道中由小孔道尺寸下沿垂直圆柱长轴方向排列逐渐转变为大孔道尺寸下沿圆柱长轴方向排列.
The Monte Carlo simulation method was used to study the self-assembly behavior of ABC linear triblock copolymer with tetragonal columnar phase in a constrained pore. The simulation results show that the self-assembled structure of the copolymer depends on the size of the restricted pore In the larger channels, the self - assembly structure has nothing to do with the initial state of the system, showing a single lasso structure, whereas in the smaller size, the self - assembly structure is related to the initial state of the system, showing a double helix , Parallel columns, stacked disks, etc. The results of further research show that when the channel diameter does not match with the equilibrium period of the system under the ontology condition, the structure with high system interaction energy density will appear in high probability. When the two match, In addition, the statistical analysis of the same helical structure shows that with the increase of pore size, the mean square end distance of the polymer chains in the system also increases, and the polymer chains in the column The size of small holes along the long axis of the vertical cylinder along the direction of the small cylinder gradually into large pore size along the cylinder along the long axis direction.