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A Detailed Examination of the Topological Constraints of Lamellae-Forming Block Copolymers
Macromolecules ( IF 5.1 ) Pub Date : 2018-03-05 00:00:00 , DOI: 10.1021/acs.macromol.7b01485 Abelardo Ramírez-Hernández 1 , Brandon L. Peters 1 , Ludwig Schneider 2 , Marat Andreev 1 , Jay D. Schieber 3 , Marcus Müller 2 , Martin Kröger 4 , Juan J. de Pablo 1
Macromolecules ( IF 5.1 ) Pub Date : 2018-03-05 00:00:00 , DOI: 10.1021/acs.macromol.7b01485 Abelardo Ramírez-Hernández 1 , Brandon L. Peters 1 , Ludwig Schneider 2 , Marat Andreev 1 , Jay D. Schieber 3 , Marcus Müller 2 , Martin Kröger 4 , Juan J. de Pablo 1
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A microscopic molecular model of polymeric molecules that captures the effects of topological constraints is used to consider how microphase segregation can alter the distribution of entanglements both in space and along chain contours. Such topological constraints are obtained by using the Z1 algorithm, and it is found that for diblock copolymers in the lamellar morphology they are not homogeneously distributed, but instead exhibit a spatial dependence as a consequence of the self-organization of the polymer blocks. The specific shape of the inhomogeneous distribution is affected by the molecular weight of the copolymer. The microscopic information obtained by these calculations is then compared with the corresponding results generated from a coarser description of entangled block copolymers that includes soft intermolecular interactions and slip-springs, whose role is to incorporate the effects of entanglements that are lost during coarse-graining. This comparison is helpful for improving coarse-grained simulation approaches for use in multiscale studies of large-scale, self-assembled multicomponent polymer systems.
中文翻译：
薄片形成嵌段共聚物的拓扑约束的详细检查
捕获拓扑约束影响的聚合物分子的微观分子模型用于考虑微相分离如何改变空间和沿链轮廓的缠结分布。通过使用Z1算法获得了这样的拓扑约束，并且发现对于层状形态的二嵌段共聚物，它们不是均匀分布的，而是由于聚合物嵌段的自组织而表现出空间依赖性。不均匀分布的具体形状受共聚物的分子量影响。然后将通过这些计算获得的微观信息与缠结嵌段共聚物的较粗略描述所产生的相应结果进行比较，缠结嵌段共聚物包括软的分子间相互作用和滑移弹簧，其作用是合并在粗粒过程中丢失的缠结效应。这种比较有助于改进粗粒度模拟方法，以用于大规模，自组装多组分聚合物系统的多尺度研究。
更新日期：2018-03-05
中文翻译：
薄片形成嵌段共聚物的拓扑约束的详细检查
捕获拓扑约束影响的聚合物分子的微观分子模型用于考虑微相分离如何改变空间和沿链轮廓的缠结分布。通过使用Z1算法获得了这样的拓扑约束，并且发现对于层状形态的二嵌段共聚物，它们不是均匀分布的，而是由于聚合物嵌段的自组织而表现出空间依赖性。不均匀分布的具体形状受共聚物的分子量影响。然后将通过这些计算获得的微观信息与缠结嵌段共聚物的较粗略描述所产生的相应结果进行比较，缠结嵌段共聚物包括软的分子间相互作用和滑移弹簧，其作用是合并在粗粒过程中丢失的缠结效应。这种比较有助于改进粗粒度模拟方法，以用于大规模，自组装多组分聚合物系统的多尺度研究。
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