Nonequilibrium Molecular Conformations in Polymer Self-Consistent Field Theory,Macromolecules

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Nonequilibrium Molecular Conformations in Polymer Self-Consistent Field Theory
Macromolecules ( IF 5.1 ) Pub Date : 2020-11-24 , DOI: 10.1021/acs.macromol.0c02002
Marcus Müller ₁ , Peter Sollich _{1,

2} , De-Wen Sun ₃

Affiliation

The morphology of a multicomponent polymer melt within self-consistent field theory (SCFT) is completely characterized by the spatial density distribution of the components. SCFT therefore assumes that the molecular conformations are fast variables that adopt their equilibrium statistics with respect to a given density distribution. There are multiple situations, e.g., the early stages of structure formation, where this assumption breaks down because the densities evolve significantly on the time scale of the single-chain relaxation. Here, we develop a SCFT that uses as slow variables both densities and the variance of the first, most slowly relaxing Rouse mode and we design a numerical scheme for its solution based on single-chain propagators. Applications to diblock and multiblock copolymers are presented.

中文翻译：

聚合物自洽场理论中的非平衡分子构象

自洽场论（SCFT）中的多组分聚合物熔体的形态完全以组分的空间密度分布为特征。因此，SCFT假设分子构象是快速变量，它们针对给定的密度分布采用其平衡统计量。有多种情况，例如结构形成的早期阶段，由于密度在单链弛豫的时间尺度上显着变化，因此该假设被打破了。在这里，我们开发了一种SCFT，它使用密度和第一个最缓慢松弛的Rouse模式的方差作为慢变量，并设计了一种基于单链传播子的数值方案。介绍了二嵌段和多嵌段共聚物的应用。

更新日期：2020-12-08

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