A Multiscale Simulation Study of Influence of Morphology on Ion Transport in Block Copolymeric Ionic Liquids
A Multiscale Simulation Study of Influence of Morphology on Ion Transport in Block Copolymeric Ionic Liquids
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DOI：
10.1021/acs.macromol.1c00025
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发表时间：
2021-06
期刊：
影响因子：
5.5
通讯作者：
Zidan Zhang;Jakub Krajniak;V. Ganesan
中科院分区：
文献类型：
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作者：
Zidan Zhang;Jakub Krajniak;V. Ganesan
我们提出了多尺度模拟研究的结果，涉及粗粒度和反向映射步骤，以原子分辨率探测形态对嵌段共聚物聚合物离子液体中离子传输的影响。我们提供了多尺度模拟方法的详细描述，然后描述了四种微相分离形态的结果：两个薄片系统、一个圆柱体和一个螺旋体形态。对于本研究中采用的框架（其中离子总数保持固定），形态对分离到界面的离子比例以及此类界面存在的离子的配位和跳跃特性影响很小。这样的结果表明，一旦考虑到形态的维数，阴离子迁移率对形态不敏感。总体而言，我们的结果与以下假设一致：在考虑维度效应后，这种微相分离形态中的离子迁移率可以粗略地与基于本体阴离子和界面阴离子的比例的线性叠加相关，其中本体阴离子的迁移率不受其在导电均聚物中的值的影响，而界面阴离子则表现出低得多的迁移率。
We present results of a multiscale simulation study involving coarse-graining and reverse-mapping steps probing at an atomistic resolution the influence of morphology on ion transport in block copolymer polymeric ionic liquids. We provide a detailed description of the multiscale simulation methodology and then describe the results in the context of four microphase-separated morphologies: two lamella systems, a cylinder, and a gyroid morphology. For the framework adopted in this study (in which the total number of ions was maintained fixed), morphology had little influence on the fraction of ions segregating to the interface and the coordination and hopping characteristics of such interfacially present ions. Such results manifested in anion mobilities being insensitive to the morphology once the dimensionality of the morphology was accounted for. Overall, our results are consistent with the hypothesis that the mobility of ions in such microphase-separated morphologies, after accounting for the dimensionality effects, can be roughly correlated to a linear superposition based on the fraction of bulk anions, which possess mobilities unperturbed from their values in the conducting homopolymers, and the interfacial anions, which exhibit much lower mobilities.