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.
Journal of Physical Chemistry B, 2014, Vol 118, Issue 23, p. 6234-6240