ABC三嵌段共聚物在受限孔道中自组装行为的Monte Carlo模拟-Jiang Wei

摘要：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。

Abstract：Monte Carlo simulation was employed to study the self-assembly behavior of ABC linear triblock copolymers that form tetragonally packed cylindrical phases in bulk within cylindrical nanopores. The simulation results show that the self-assembled structures depend on the pore size. In larger pores, the self-assembled structure is independent of the initial state and exhibits a single lasso structure; in smaller pores, the self-assembled structure depends on the initial state, exhibiting double helices, parallel cylinders, stacked disks, and other structures. Further results show that when the pore diameter does not match the equilibrium period of the bulk system, structures with high interaction energy density appear with high probability; when they match, structures with high interaction energy density appear with low probability. Statistical analysis of the same helical structure shows that with increasing pore size, the mean square end-to-end distance of polymer chains increases, and the polymer chains in the cylindrical pore gradually change from alignment perpendicular to the long axis of the cylinder at small pore sizes to alignment along the long axis at large pore sizes.

论文链接：https://doi.org/10.1360/N972015-01447

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