乙腈对离子液体电导率的影响
Acetonitrile Drastically Boosts Conductivity of Ionic Liquids
摘要：
我们应用一种新的力场生成方法（PCCP 2011，13，7910）来研究五种咪唑类室温离子液体（RTIL）与乙腈（ACN）的二元混合物。所研究的RTIL由四氟硼酸根（BF 4）阴离子和二烷基咪唑阳离子组成，其中对于所有RTIL，其中一个烷基是甲基，并且对于每个RTIL，另一个基团是不同的，是乙基（EMIM）、丁基（BMIM）、己基（HMIM）、辛基（OMIM）和癸基（DMIM）。比密度，径向分布函数，离子簇分布，蒸发热，扩散常数，剪切粘度，离子电导率，和它们的相关性进行了讨论。在添加ACN后，发现RTIL的离子电导率增加超过50倍，这显著超过了大多数已知溶剂的影响。值得注意的是，发现最尖锐的电导率增长的长尾咪唑基阳离子。这一新的事实促使重新审视这些二元体系作为先进电解质的应用。离子电导率通常与离子簇的组成相关，简化了其可预测性。反过来，添加的ACN指数增加扩散和降低粘度的咪唑类RTIL/ACN混合物。大量的乙腈稳定离子对，但破坏更大的离子簇。
英文摘要：
We apply a new methodology in the force field generation (PCCP 2011, 13, 7910) to study the binary mixtures of five imidazolium-based room-temperature ionic liquids (RTILs) with acetonitrile (ACN). The investigated RTILs are composed of tetrafluoroborate (BF4) anion and dialkylimidazolium cations, where one of the alkyl groups is methyl for all RTILs, and the other group is different for each RTILs, being ethyl (EMIM), butyl (BMIM), hexyl (HMIM), octyl (OMIM), and decyl (DMIM). Specific densities, radial distribution functions, ionic cluster distributions, heats of vaporization, diffusion constants, shear viscosities, ionic conductivities, and their correlations are discussed. Upon addition of ACN, the ionic conductivity of RTILs is found to increase by more than 50 times, that significantly exceeds an impact of most known solvents. Remarkably, the sharpest conductivity growth is found for the long-tailed imidazolium-based cations. This new fact motivates to revisit an application of these binary systems as advanced electrolytes. The ionic conductivity correlates generally with a composition of ionic clusters, simplifying its predictability. In turn, the addition of ACN exponentially increases diffusion and decreases viscosity of the imidazolium-based RTILs/ACN mixtures. Large amounts of acetonitrile stabilize ion pairs, but ruin greater ionic clusters.
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