作者
Xueping Wang, Fangjia Fu, Kuilin Peng, Qin Huang, Wei Li, Xiangshu Chen, Zhen Yang
发表日期
2020/3/9
期刊
The Journal of Physical Chemistry C
卷号
124
期号
12
页码范围
6634-6645
出版商
American Chemical Society
简介
Here we have performed molecular dynamics simulations to investigate the structures, dynamics, and hydrogen bonds (HBs) of the imidazolium-based ionic liquid (IL) mixture containing equimolar 1-ethyl-3-methylimidazolium tetrafluoroborate ([Emim][BF4]) and 1-butyl-3-methylimidazolium hexafluorophosphate ([Bmim][PF6]) around the single-walled carbon nanotubes (CNTs) with three different diameters of 5.42, 10.85, and 21.70 Å. Our simulation results reveal for the first time that the [BF4] and [PF6] anions have an obvious competitive HB behavior for the IL mixture around the CNTs, and such HB competition can be further enhanced as the CNT diameter increases. The HBs between the [PF6] anions and cations are always more and stronger than those between the [BF4] anions and cations regardless of the CNT diameter, although the enhanced HBs are found for both kinds of anions in the first solvation …
引用总数
2020202120222023202426534
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