Phase behavior of semiflexible-coil diblock copolymers: a hybrid numerical SCFT approach
Phase behavior of semiflexible-coil diblock copolymers: a hybrid numerical SCFT approach
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半柔性线圈二嵌段共聚物的相行为：混合数值 SCFT 方法
DOI：
10.1039/c0sm00841a
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发表时间：
2011-01
期刊：
影响因子：
3.4
通讯作者：
Tang, Ping
中科院分区：
文献类型：
--
作者：
Shi, An-Chang;Yang, Yuliang;Song, Wendi;Qiu, Feng;Tang, Ping
通过求解蠕虫链的自洽场理论（SCFT）方程，研究了半柔性卷曲两嵌段共聚物熔体的相行为。数值精度和稳定性的显着改善实现的混合数值实现SCFT，其中的空间相关的功能，使用谱方法和方向相关的功能被离散的单位球（三维欧氏空间）与二十面体三角形网格。在实空间中使用有限体积算法求解角拉普拉斯算子。用SCFT方法绘制了模型体系的相图。预测了各种近晶相之间的相变，如单层和双层近晶-A，单层和双层近晶-C，以及折叠近晶相。特别是，单层和双层近晶相的稳定性与界面能和线圈拉伸熵之间的竞争有关，这强烈依赖于取向相互作用和微相分离之间的相互作用以及半柔性和线圈块之间的拓扑差异。
The phase behavior of semiflexible-coil diblock copolymer melts is studied by solving the self-consistent field theory (SCFT) equations of wormlike chains. Significant improvement of numerical accuracy and stability is achieved by a hybrid numerical implementation of SCFT, in which the space-dependent functions are treated using a spectral method and the orientation-dependent functions are discretized on a unit sphere (3D Euclidean space) with an icosahedron triangular mesh. The angular Laplacian is solved in real-space using a finite volume algorithm. Phase diagrams of the model system are constructed from SCFT. Phase transitions between various smectic phases such as monolayer and bilayer smectic-A, monolayer and bilayer smectic-C, as well as folded smectic phases, are predicted. In particular, the stability of the monolayer and bilayer smectic phases is associated with the competition between interfacial energy and coil-stretching entropy, which strongly depends on the interplay between orientational interaction and microphase separation and the topological disparity between the semiflexible and coil blocks.
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