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首页> 外文期刊>ACS Macro Letters >Influence of Counterion Structure on Conductivity of Polymerized Ionic Liquids
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Influence of Counterion Structure on Conductivity of Polymerized Ionic Liquids

机译：抗衡离子结构对聚合离子液体电导率的影响

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摘要

We performed long-time all-atom molecular dynamics simulations of cationic polymerized ionic liquids with eight mobile counterions, systematically varying size and shape to probe their influence on the decoupling of conductivity from polymer segmental dynamics. We demonstrated rigorous identification of the dilatometric glass transition temperature (T-g) for polymerized ionic liquids using an all-atom force field. Polymer segmental relaxation rates are presumed to be consistent for different materials at the same glass-transition-normalized temperature (T-g/T), allowing us to extract a relative order of decoupling by examining conductivity at the same T-g/T. Size, or ionic volume, cannot fully explain decoupling trends, but within certain geometric and chemical-specific classes, small ions generally show a higher degree of decoupling. This size effect is not universal and appears to be overcome when structural results reveal substantial coordination delocalization. We also reveal a universal inverse correlation between ion-association structural relaxation time and absolute conductivity for these polymerized ionic liquids, supporting the ion-hopping interpretation of ion mobility in polymerized ionic liquids.
机译：我们对阳离子聚合离子液体进行了长期全原子分子动力学模拟，具有八个流动抗衡离子，系统地改变尺寸和形状，以探测它们对来自聚合物节段性动力学的电导率去耦的影响。我们用全原子力场展示了用于聚合离子液体的膨胀玻璃化转变温度（T-G）的严格鉴定。在相同的玻璃转换归一化温度（T-G / T）处，允许我们通过以相同的T-G / T检查电导率来提取去耦的相对顺序的不同材料一致。尺寸或离子体积，不能完全解释解耦趋势，但在某些几何和化学类别中，小离子通常显示出更高程度的去耦。这种尺寸的效果不是普遍的，当结构结果揭示实质性协调临床化时似乎被克服。我们还揭示了这些聚合离子液体的离子关联结构弛豫时间和绝对电导率之间的普通逆相关性，支持在聚合离子液体中离子迁移率的离子跳跃解释。

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