A Highly Viscous Imidazolium Ionic Liquid inside Carbon Nanotubes

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...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2014-06, Vol.118 (23), p.6234-6240
Main Authors: Ohba, Tomonori, Chaban, Vitaly V
Format: Article
Language:English
Subjects:
Anions - chemistry
Carbon nanotubes
Chlorides
Chlorides - chemistry
Density functional theory
Diffraction
Diffusion
Hydrogen - chemistry
Imidazoles - chemistry
Ionic liquids
Ionic Liquids - chemistry
Molecular dynamics
Molecular Dynamics Simulation
Nanotubes, Carbon - chemistry
Simulation
Static Electricity
Temperature
Viscosity
X-Ray Diffraction
X-rays
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Summary: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.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp502798e