论文标题
相关的离子传输和室温离子液体中的凝胶相
Correlated Ion Transport and the Gel Phase in Room Temperature Ionic Liquids
论文作者
论文摘要
在这里，我们提出了室温离子液体（RTILS）的离子聚集和凝胶的理论。基于它，我们研究了离子聚集对相关离子传导率和转移数的影响 - 获得这些数量的闭合形式表达式。该理论取决于阳离子和阴离子可以形成的最大关联，以及其关联的强度。为了验证提出的理论，我们对几个RTIL进行了分子动力学模拟，并为一个RTIT进行了一系列温度。模拟表明大型簇的形成，甚至在某些情况下通过系统渗透，从而形成凝胶，理论在所有情况下都准确地描述了所获得的群集分布。我们讨论了在整洁的rtils中观察凝胶阶段的可能性，迄今为止，该阶段尚未详细讨论。
Here we present a theory of ion aggregation and gelation of room temperature ionic liquids (RTILs). Based on it, we investigate the effect of ion aggregation on correlated ion transport - ionic conductivity and transference numbers - obtaining closed-form expressions for these quantities.The theory depends on the maximum number of associations a cation and anion can form, and the strength of their association. To validate the presented theory, we perform molecular dynamics simulations on several RTILs, and a range of temperatures for one RTIL. The simulations indicate the formation of large clusters, even percolating through the system under certain circumstances, thus forming a gel, with the theory accurately describing the obtained cluster distributions in all cases. We discuss the possibility of observing a gel phase in neat RTILs, which has hitherto not been discussed in any detail.
