Coordination Behavior of a Confined Ionic Liquid in Carbon Nanotubes from Molecular Dynamics Simulations.

Abstract

To understand the behavior of ionic liquids (ILs) at carbon material, i.e., carbon nanotube (CNT)-containing pores, we simulated different systems and analyzed their structural─in particular their coordination─behavior as well as their velocity distribution. The extension of our analysis tool CONAN presented here allowed us to study the coordination behavior as a function of the distance to the carbon material. Our systems were composed of three different CNTs combined with either the neat IL 1-ethyl-3-methylimidazolium tetrafluoroborate or with their NaBF4 salt mixtures. We investigated the impact of the force field charge scaling. As previously detected, the neat IL assumed radial layers within the confinement, with the radial density distribution depending strongly on the pore size. For the salt mixtures, the sodium cation remained in the bulk and was observed only once inside a tube. In all systems, the ions showed an overall decreased coordination behavior for regions in the bulk phase close to the carbon pore and within the confinement. The coordination number was always reduced with scaled charges. For charge scaling, higher dynamics was observed also in confinement. Interestingly, the average velocity of the atoms near the surface inside the confined space was higher than that in the center of the pore.