Structure and dynamics of melts of copolymers with an ABCBA topology, where C is an ionizable block, have been studied by fully atomistic molecular dynamics (MD) simulations. Introducing an ionizable block for functionality adds a significant element to the coupled set of interactions that determine the structure and dynamics of the macromolecule. The polymer consists of a randomly sulfonated polystyrene C block tethered to a flexible poly(ethylene-r-propylene) bridge B and end-capped with poly(tert-butylstyrene) A. The chemical structure and topology of these polymers constitute a model for incorporation of ionic blocks within a framework that provides tactility and mechanical stability. Here we resolve the structure and dynamics of a structured polymer on the nanoscale constrained by ionic clusters. We find that the melts form intertwined networks of the A and C blocks independent of the degree of sulfonation of the C block with no long-range order. The cluster cohesiveness and morphology affect both macroscopic translational motion and segmental dynamics of all the blocks.

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离子嵌段共聚物熔体的结构和动力学：计算研究

已经通过完全原子分子动力学（MD）模拟研究了具有ABCBA拓扑结构（其中C是可电离的嵌段）的共聚物熔体的结构和动力学。引入功能性可电离的嵌段会为确定大分子的结构和动力学的相互作用的耦合集合增加重要的元素。所述聚合物由栓系到柔性聚随机磺化聚苯乙烯C座（乙烯的[R -丙烯）桥B和封端的聚（叔-丁基苯乙烯）A.这些聚合物的化学结构和拓扑构成了将离子嵌段并入提供触感和机械稳定性的骨架中的模型。在这里，我们解决了离子簇约束的纳米尺度上结构化聚合物的结构和动力学。我们发现，熔体形成了A和C嵌段的交织网络，而与C嵌段的磺化程度无关，没有长程顺序。团簇的内聚力和形态影响所有块的宏观平移运动和分段动力学。