A highly viscous imidazolium ionic liquid inside carbon nanotubes.
A highly viscous imidazolium ionic liquid inside carbon nanotubes.
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DOI：
10.1021/jp502798e
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发表时间：
2014-06
期刊：
影响因子：
--
通讯作者：
T. Ohba;V. Chaban
中科院分区：
文献类型：
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作者：
T. Ohba;V. Chaban
报道了1-乙基-3-甲基咪唑氯[C2C1MIM][Cl]在碳纳米管(CNTs)内部的实验(X射线衍射)和理论(分子动力学、杂化密度泛函理论)研究。我们发现，尽管[C2C1MIM][Cl]具有很高的粘度，但在较高的温度(323-363K)下，[C2C1MIM]很容易渗透到1-3 nm宽的碳纳米管中。分子模拟被用来指定原子-原子的峰。RTIL在碳纳米管内和体相的实验结构与模拟结果吻合较好。我们强调了碳纳米管与氯离子的相互作用对[C2C1MIM][Cl]在1-3 nm碳纳米管内壁上成功吸附的特殊作用。
We report a combined experimental (X-ray diffraction) and theoretical (molecular dynamics, hybrid density functional theory) study of 1-ethyl-3-methylimidazolium chloride, [C2C1MIM][Cl], inside carbon nanotubes (CNTs). We show that despite its huge viscosity [C2C1MIM][Cl] readily penetrates into 1-3 nm wide CNTs at slightly elevated temperatures (323-363 K). Molecular simulations were used to assign atom-atom peaks. Experimental and simulated structures of RTIL inside CNT and in bulk phase are in good agreement. We emphasize a special role of the CNT-chloride interactions in the successful adsorption of [C2C1MIM][Cl] on the inner sidewalls of 1-3 nm carbon nanotubes.