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Dynamics of various polymer–graphene interfacial systems through atomistic molecular dynamics simulations

机译:通过原子分子动力学模拟各种聚合物 - 石墨烯界面系统的动态

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摘要

The current work refers to a simulation study on hybrid polymer/graphene interfacial systems. We explore the effect of graphene on the mobility of polymers, by studying three well known and widely used polymers, polyethylene (PE), polystyrene (PS) and poly(methyl-methacrylate) (PMMA). Qualitative and quantitative differences in the dynamic properties of the polymer chains in particular at the polymer/graphene interface are detected. Results concerning both the segmental and the terminal dynamics render PE much faster than the other two polymers, PS follows, while PMMA is the slowest one. Clear spatial dynamic heterogeneity has been observed for all model systems, with different dynamical behavior of the adsorbed polymer segments. The segmental relaxation time of polymer (τseg) as a function of the distance from graphene shows an abrupt decrease beyond the first adsorption layer for PE, as a result of its the well-ordered layered structure close to graphene, though a more gradual decay for PS and PMMA. The distribution of the relaxation times of adsorbed segments was also found to be broader than the bulk ones for all three polymer/graphene systems.
机译:当前的工作是指对杂化聚合物/石墨烯界面体系的模拟研究。通过研究三种众所周知且广泛使用的聚合物,聚乙烯(PE),聚苯乙烯(PS)和聚(甲基丙烯酸甲酯)(PMMA),我们探索了石墨烯对聚合物迁移率的影响。检测到聚合物链的动力学性质,特别是在聚合物/石墨烯界面处的质和量的差异。有关分段动力学和末端动力学的结果使PE比其他两种聚合物快得多,PS紧随其后,而PMMA是最慢的一种。在所有模型系统中都观察到明显的空间动态异质性,吸附的聚合物链段具有不同的动力学行为。聚合物的节段弛豫时间(τseg)是与石墨烯的距离的函数,由于PE的第一层结构接近石墨烯,因此其在PE的第一吸附层之外突然减小,尽管随着时间的推移,其逐渐衰减PS和PMMA。对于所有三种聚合物/石墨烯系统,吸附链段的弛豫时间分布也比本体链宽。

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