National Aeronautics and Space Administration


Date of this Version



Molecular Simulation, 2015


U.S. Government Work


We performed classical molecular dynamics simulations of the ionic liquids (ILs) [dmim+][Cl] and [emim+] [NTf2 ], confined in a model CMK-5 material, which consists of amorphous carbon nanopipes (ACNPs) arranged in a hexagonal array. We compare our findings against the behaviour of the same ILs inside an isolated ACNP (i.e. no IL adsorbed on the outer surface of the ACNP) and inside a model CMK-3 material (which is similar to CMK-5, but is formed by amorphous carbon nanorods). Our results indicate that the presence of IL adsorbed in the outer surface of an uncharged ACNP in CMK-5 affects the dynamics and the density of an IL adsorbed inside the ACNP and vice versa. ILs adsorbed outside the nanopipes in CMK-5 (i.e. with IL also adsorbed inside the nanopipes) have faster dynamics and remain closer to the carbon surfaces when compared to the same ILs adsorbed on CMK-3 materials. The trends are IL-specific: [dmim+][Cl] has slower dynamics when inside an isolated ACNP than when inside the ACNPs in CMK-5, but in contrast, [emim+][NTf2 ] moves faster when it is inside an isolated ACNP than when it is inside the ACNPs in CMK-5 (i.e. with IL adsorbed outside the nanopipes).