1 Department of Physics, Chemistry and Pharmacy, Faculty of Science, SDU2 SDU eScience Centre, Department of Mathematics and Computer Science (IMADA), Faculty of Science, SDU3 unknown4 Department of Physics, Chemistry and Pharmacy, Faculty of Science, SDU
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