Impact of cross-linking of polymers on transport of salt and water in polyelectrolyte membranes: A mesoscopic simulation study
Impact of cross-linking of polymers on transport of salt and water in polyelectrolyte membranes: A mesoscopic simulation study
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DOI：
10.1063/1.5057708
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发表时间：
2018-12-14
影响因子：
4.4
通讯作者：
Ganesan, Venkat
中科院分区：
文献类型：
--
作者：
Aryal, Dipak;Ganesan, Venkat
我们最近的原子模拟研究表明，盐离子和水在非交联型聚合物电解质膜中的迁移特性表现出与电解质溶液相反的对盐浓度的有趣依赖关系。在这里，我们的研究扩展到探索聚合物的交联度对聚合物电解质膜中盐和水的传输特性的影响。为此，我们使用了嵌入耗散粒子动力学(DPD)中尺度模拟的粗粒度模型，该模型允许我们访问研究交联聚合物系统所需的时间尺度。我们对非交联膜的DPD模拟再现了与原子模拟定性一致的结果。对于交联膜的情况，我们的结果表明，与交联膜相比，盐离子和水的扩散显著减少。然而，扩散系数的盐浓度依赖关系以及阳离子与阴离子和聚合物主链的配位表现出的趋势与在非交联膜中观察到的趋势保持着定性的相似。由AIP出版公司出版。
Our recent atomistic simulation studies demonstrated that the transport properties of salt ions and water in non-crosslinked polymer electrolyte membrane exhibit an intriguing dependence on salt concentration that is opposite to that seen in electrolyte solutions. Here, we extend our study to probe the influence of the degree of cross-linking of the polymer on the transport properties of salt and water in polymer electrolyte membranes. Towards this objective, we use a coarse-grained model embedded within dissipative particle dynamics (DPD) mesoscale simulations, which allows us to access time scales necessary for studying crosslinked polymer systems. Our DPD simulations on non-crosslinked membranes reproduce results that are in qualitative agreement with our atomistic simulations. For the case of crosslinked membranes, our results demonstrate that the diffusion of salt ions and water is reduced significantly relative to crosslinked systems. However, the trends exhibited by the salt concentration dependence of diffusivities and the coordination of the cations with anions and with the polymer backbone remain qualitatively similar to those observed in non-crosslinked membranes. Published by AIP Publishing.