The study of ionic liquids that may be compatible with the type of radiation chemistry events occurring in nuclear separation processes is a topic of high current interest. In this article, we focus on two ionic liquids based on the benzylpyridinium cation. This cation has been proposed to be able to capture either an excess electron or hole without undergoing fast dissociation. Shkrob, Wishart, and collaborators ( J. Phys. Chem. B 2013, 117 (46), 14385–−14399) have indicated that the stabilization is likely in the form of dimers in solution with the excess electron localized on adjacent pyridinium rings and the excess hole localized on phenyl rings. Our first-principles dynamical studies support these ideas but present a more nuanced view of the time-dependent behavior that is likely to occur at short time for systems at room temperature.

中文翻译：

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1-苄基吡啶鎓离子液体中的过量电子和空穴

对可能与核分离过程中发生的辐射化学事件类型兼容的离子液体的研究是当前引起人们高度关注的主题。在本文中，我们重点介绍基于苄基吡啶鎓阳离子的两种离子液体。已经提出该阳离子能够捕获过量的电子或空穴而不经历快速离解。Shkrob，Wishart和合作者（J. Phys。Chem。B 2013年， 117 （46），14385–-14399）表明，稳定化很可能以溶液中的二聚体形式存在，多余的电子位于相邻的吡啶鎓环上，多余的空穴位于苯环上。我们的第一性原理动力学研究支持了这些观点，但对时间依赖性的行为提出了更为细微的看法，这种时间依赖性的行为很可能在室温下在短时间内发生。