作者
Xueping Wang, Fangjia Fu, Kuilin Peng, Zhen Yang, Na Hu, Xiangshu Chen, Wei Li
发表日期
2019/9/1
期刊
Chemical Physics
卷号
525
页码范围
110391
出版商
North-Holland
简介
Here we employ molecular dynamics simulation to study structures, dynamics, and hydrogen bonds of the imidazolium-based ionic liquid mixture, which consists of equimolar [Emim][BF4] and [Bmim][BF4]. Our simulation results demonstrate that the imidazolium rings of both different cations almost show identical structures with [BF4] anions regardless of the alkyl chain length. Meanwhile, both kinds of cations almost display the same association/dissociation dynamics with anions. By comparison, the order of diffusion speed is [Emim]+ > [Bmim]+ > [BF4] while that of rotation speed is [BF4] > [Emim]+ > [Bmim]+ in the ionic liquid mixture. By analyzing the average numbers of hydrogen bonds (HBs) and the relevant HB dynamics between cations and anions, we find that [Bmim]+ cations have more and stronger HBs with anions than [Emim]+ cations, which should be partly responsible for slower diffusion …
引用总数
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