Monte Carlo simulation of self-assembly of symmetric ABC three-arm star copolymers under cylindrical confinement.
Monte Carlo simulation of self-assembly of symmetric ABC three-arm star copolymers under cylindrical confinement.
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DOI：
10.1021/jp102863w
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发表时间：
2010-11
期刊：
影响因子：
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通讯作者：
Jianhui Song;T. Shi;Jizhong Chen;L. An
中科院分区：
文献类型：
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作者：
Jianhui Song;T. Shi;Jizhong Chen;L. An
采用点阵蒙特卡罗模拟方法研究了对称ABC三臂星形共聚物在圆柱形纳米孔中的自组装。系统地研究了形貌对孔表面约束程度和偏爱程度的依赖性。以周期间距为L(0)的对称ABC三臂星形共聚物为主体形成多角形圆柱结构，在纳米孔内观察到各种新的结构。在具有中性表面的纳米孔中，我们发现了形成螺旋状液滴的最小直径值(D(min)≈L(0))；否则，识别平行多边形圆柱结构。通过调整A组分与孔表面之间的偏好，识别出A柱+ BC单链螺旋和复杂多层双螺旋等新型结构。此外，挫折参数D/L(0)解释了约束诱导的形态转变。
Self-assembly of symmetric ABC three-arm star copolymers confined in cylindrical nanopores is investigated by means of a lattice Monte Carlo simulation method. The dependence of morphologies on the degree of confinement and preference of pore surface is studied systematically. For the symmetric ABC three-arm star copolymers which form polygonal cylinder structures with periodic spacing L(0) in bulk, various novel structures are observed inside the nanopores. In the nanopores with a neutral surface, we find a minimum diameter value (D(min) ≈ L(0)) under which helical arranged droplets are formed; otherwise, parallel polygonal cylinder structures are identified. By adjusting the preference between component A and the pore surfaces, a number of novel structures such as A cylinder + BC single-strand helix and complex multilayer double helices are identified. Additionally, the confinement-induced morphology transition is interpreted by the frustration parameter D/L(0).