Ion Mobilities, Transference Numbers, and Inverse Haven Ratios of Polymeric Ionic Liquids,ACS Macro Letters

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Ion Mobilities, Transference Numbers, and Inverse Haven Ratios of Polymeric Ionic Liquids
ACS Macro Letters ( IF 5.1 ) Pub Date : 2019-12-31 , DOI: 10.1021/acsmacrolett.9b00908
Zidan Zhang ₁ , Bill K Wheatle ₁ , Jakub Krajniak ₂ , Jordan R Keith ₁ , Venkat Ganesan ₁

Affiliation

We probe the ion mobilities, transference numbers, and inverse Haven ratio of ionic liquids and polymerized ionic liquids as a function of their molecular weight using a combination of atomistic equilibrium and nonequilibrium molecular dynamics simulations. In contrast to expectations, we demonstrate that the inverse Haven ratio increases with increasing degree of polymerization (N) and then decreases at larger N. For a fixed center of mass reference frame, we demonstrate that such results arise as a consequence of the strong cation–cation correlated motions, which exceed (in magnitude) the self-diffusivity of cations. Together, our findings challenge the premise underlying the pursuit of pure polymeric ionic liquids as high transference number, single-ion conducting electrolytes.

中文翻译：

聚合物离子液体的离子迁移率、迁移数和反向避风港比率

我们使用原子平衡和非平衡分子动力学模拟的组合来探测离子液体和聚合离子液体的离子迁移率、迁移数和反避风比作为其分子量的函数。与预期相反，我们证明逆避风港比率随着聚合度 ( N ) 的增加而增加，然后在N越大时减少。对于固定的质心参考系，我们证明了这种结果是由于强阳离子 - 阳离子相关运动的结果，其超过（在幅度上）阳离子的自扩散率。总之，我们的研究结果挑战了追求纯聚合离子液体作为高迁移数、单离子导电电解质的前提。

更新日期：2019-12-31

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