Self-assembled microstructures of confined rod-coil diblock copolymers by self-consistent field theory.
Self-assembled microstructures of confined rod-coil diblock copolymers by self-consistent field theory.
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DOI：
10.1021/jp107997b
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发表时间：
2010-11
期刊：
影响因子：
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通讯作者：
Guang Yang;P. Tang;Yuliang Yang;Qiang Wang
中科院分区：
文献类型：
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作者：
Guang Yang;P. Tang;Yuliang Yang;Qiang Wang
我们采用自洽场理论（SCFT）结合Maier-Saupe取向的相互作用棒之间的研究自组装的棒-线圈二嵌段共聚物（RC DBC）在散装，特别是局限于两个平面在2D空间。定义在三维欧氏空间中描述刚性块体定向的球面上的单位矢量，采用二十面体三角网格离散，对杆定向进行数值积分，其数值精度和稳定性均高于常规的高斯求积法.对于本体中的冰球形相，几何约束，即，膜厚对自组装结构向中性壁的转变起着重要的作用。然而，对于块体中的层状相（单层近晶-C），垂直层状总是稳定的，较少依赖于膜厚度，因为它们可以松弛到块体间距，在薄膜中具有较少的支付线圈拉伸。特别地，即使在非常薄的膜中，也在表面附近形成非常薄的棒层。当壁更喜欢杆，平行层状结构得到，强烈依赖于表面场和膜的几何约束的程度之间的竞争，和层状结构的表面场的效果作为膜厚度的函数进行了研究。我们的模拟结果提供了一个指导，了解棒-线圈薄膜的自组装在有机发光器件的制造具有良好的应用前景。
We employ the self-consistent field theory (SCFT) incorporating Maier-Saupe orientational interactions between rods to investigate the self-assembly of rod-coil diblock copolymers (RC DBC) in bulk and especially confined into two flat surfaces in 2D space. A unit vector defined on a spherical surface for describing the orientation of rigid blocks in 3D Euclidean space is discretized with an icosahedron triangular mesh to numerically integrate over rod orientation, which is confirmed to have numerical accuracy and stability higher than that of the normal Gaussian quadrature. For the hockey puck-shaped phases in bulk, geometrical confinement, i.e., the film thickness, plays an important role in the self-assembled structures' transitions for the neutral walls. However, for the lamellar phase (monolayer smectic-C) in bulk, the perpendicular lamellae are always stable, less dependent on the film thicknesses because they can relax to the bulk spacing with less-paid coil-stretching in thin films. In particular, a very thin rod layer near the surfaces is formed even in a very thin film. When the walls prefer rods, parallel lamellae are obtained, strongly dependent on the competition between the degree of the surface fields and film geometrical confinement, and the effect of surface field on lamellar structure as a function of film thickness is investigated. Our simulation results provide a guide to understanding the self-assembly of the rod-coil films with desirable application prospects in the fabrication of organic light emitting devices.