离子配对与能斯特-爱因斯坦方程的关联
Correlations from ion-pairing and the Nernst-Einstein equation
摘要：
我们提出了一个新的近似离子电导率非常适合于动态原子尺度的模拟，基于能斯特-爱因斯坦方程。在我们的近似中，离子聚集体构成的元电荷载体，并被认为是非相互作用的物种。这种方法方便地捕获离子-离子相关性对电导率的主导作用，以聚类的形式的短程相互作用。除了以比精确方法更低的计算成本提供更好的电导率估计之外，这种新方法还可以理解浓电解质中驱动离子传导的物理机制。作为一个例子，我们认为锂$^+$导电聚（环氧乙烷），一个标准的固态聚合物电解质。使用我们新开发的方法，我们能够重现最近的实验结果报告负阳离子迁移数在高盐浓度，并确认这种效果可以引起大量的负电荷的集群涉及阳离子。
英文摘要：
We present a new approximation to ionic conductivity well suited to dynamical atomic-scale simulations, based on the Nernst-Einstein equation. In our approximation, ionic aggregates constitute the elementary charge carriers, and are considered as non-interacting species. This approach conveniently captures the dominant effect of ion-ion correlations on conductivity, short range interactions in the form of clustering. In addition to providing better estimates to the conductivity at a lower computational cost than exact approaches, this new method allows to understand the physical mechanisms driving ion conduction in concentrated electrolytes. As an example, we consider Li$^+$ conduction in poly(ethylene oxide), a standard solid-state polymer electrolyte. Using our newly developed approach, we are able to reproduce recent experimental results reporting negative cation transference numbers at high salt concentrations, and to confirm that this effect can be caused by a large population of negatively charged clusters involving cations.
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