Full parameter space exploration of microphase separation of block copolymer brushes within a single simulation framework,Molecular Systems Design & Engineering

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Full parameter space exploration of microphase separation of block copolymer brushes within a single simulation framework
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2021-10-11 , DOI: 10.1039/d1me00126d
Tae-Yi Kim ₁ , Ga Ryang Kang ₁ , Myungwoong Kim ₂ , Vikram Thapar _{1,

3} , Su-Mi Hur _{1,

3}

Affiliation

Block copolymer brushes where chains are grafted onto the substrate have been of special interest due to their capability to form various self-assembled nanoscale structures. The self-assembled structures depend on complex system variables, including block copolymer composition, segregation strength, grafting density, selectivity of top and bottom surfaces, and solvent quality. In spite of extensive previous efforts on understanding and controlling the microphase separation of diblock copolymer brushes, an individual study focuses only on the subset of the parameter space of system variables. This work systematically explores the full parameter space within a single simulation framework of a coarse-grained model with a generalized Hamiltonian. The topologically unconstrained free surface allowed in the model enables us to investigate brush systems under versatile and more realistic conditions. We show that melt brushes with non-selective surfaces can form previously unexplored structures such as “void” and “curvy” phases at a moderate grafting density; special emphasis is placed on the system's evolution to make such structures. Our simulations demonstrate that the surface selectivity further enriches the phase behavior with a diverse range of phases obtained even at a single composition. We also find out that the phases with a similar morphology from the top view can vary significantly in their internal structures; such variations are discussed when examining the effects of grafting density and surface selectivity. Finally, we studied the influence of exposure to a non-selective solvent on the morphology of block copolymer brushes and compared the topographical variation on the top at varied solvent qualities.

中文翻译：

单一模拟框架内嵌段共聚物刷微相分离的全参数空间探索

链接枝到基材上的嵌段共聚物刷子因其形成各种自组装纳米级结构的能力而受到特别关注。自组装结构取决于复杂的系统变量，包括嵌段共聚物组成、分离强度、接枝密度、顶部和底部表面的选择性以及溶剂质量。尽管之前在理解和控制二嵌段共聚物刷的微相分离方面做了大量努力，但一项单独的研究仅关注系统变量参数空间的子集。这项工作系统地探索了具有广义哈密顿量的粗粒度模型的单个模拟框架内的完整参数空间。模型中允许的拓扑不受约束的自由表面使我们能够在多功能和更现实的条件下研究笔刷系统。我们表明，具有非选择性表面的熔体刷可以在中等接枝密度下形成以前未探索过的结构，例如“空隙”和“弯曲”相；特别强调系统的演变以制造这种结构。我们的模拟表明，表面选择性进一步丰富了相行为，即使在单一组成下也能获得各种不同的相。我们还发现，从顶视图看，具有相似形态的相在其内部结构上可能会发生显着变化；在检查接枝密度和表面选择性的影响时讨论了这种变化。最后，

更新日期：2021-10-27

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