在圆柱限制下对称 ABC 三臂星共聚物自组装的蒙特卡罗模拟。

Monte Carlo simulation of self-assembly of symmetric ABC three-arm star copolymers under cylindrical confinement.

机构信息

State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China.

出版信息

J Phys Chem B. 2010 Dec 16;114(49):16318-28. doi: 10.1021/jp102863w. Epub 2010 Nov 17.

DOI:10.1021/jp102863w

PMID:21082844

Abstract

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).

摘要

通过格子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。系统研究了形态对受限程度和孔表面偏好的依赖性。对于在本体中形成具有周期性间距 L(0)的多边形圆柱结构的对称 ABC 三臂星形共聚物，在纳米孔内观察到了各种新颖的结构。在中性表面的纳米孔中，我们发现了一个最小直径值（D(min) ≈ L(0)），在此直径下形成螺旋排列的液滴；否则，会识别出平行的多边形圆柱结构。通过调整组分 A 与孔表面之间的偏好，可以识别出许多新颖的结构，例如 A 圆柱 + BC 单链螺旋和复杂的多层双螺旋。此外，通过受挫参数 D/L(0)解释了受限诱导的形态转变。