浓缩电解质中的 "异常 "筛分不足并不反常

Sophie Baker, Gareth R. Elliott, Erica J. Wanless, Grant B. Webber, Vincent S. J. Craig, Alister J. Page
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引用次数: 0

摘要

在过去的十年中,浓缩电解质中静电屏蔽长度的实验测量结果超出了理论预测的数量级。这种分歧导致了一种范式,即这类屏蔽长度被称为 "异常欠屏蔽",而其他屏蔽长度--主要是理论和分子模拟预测的屏蔽长度--被称为 "正常欠屏蔽"。在这里,我们利用分子动力学模拟得到的电荷密度离散傅立叶分析来揭示浓电解质中异常欠屏蔽的起源。柯克伍德点以上的正常筛下产生于静电势的低频衰减模式,而异常筛下产生于高频衰减模式,只有在高浓度下才能观察到。与特定衰减模式相关的屏蔽长度又取决于离子-离子相关函数之间的短程干扰程度。因此,与异常屏蔽不足相关的长程衰变最终是由体电解质中的短程结构决定的。这些结果调和了实验测量与理论预测之间在浓电解质中屏蔽长度的分歧。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
There is Nothing Anomalous about 'Anomalous' Underscreening in Concentrated Electrolytes
Over the last decade, experimental measurements of electrostatic screening lengths in concentrated electrolytes have exceeded theoretical predictions by orders of magnitude. This disagreement has led to a paradigm in which such screening lengths are referred to as 'anomalous underscreening', while others - predominantly those predicted by theory and molecular simulation - are referred to as 'normal underscreening'. Herein we use discrete Fourier analysis of the radial charge density obtained from molecular dynamics simulations to reveal the origin of anomalous underscreening in concentrated electrolytes. Normal underscreening above the Kirkwood point arises from low-frequency decay modes of the electrostatic potential, while anomalous underscreening arises from high-frequency decay modes that are observed only at high concentrations. The screening length associated with a particular decay mode is in turn determined by the degree of short-range interference between ion-ion correlation functions. The long-range decay associated with anomalous underscreening is thus ultimately determined by short range structure in the bulk electrolyte. These results reconcile the disagreement between experimental measurements and theoretical predictions of screening lengths in concentrated electrolytes.
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