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

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 NaBF