Molecular modelling of ionic liquids in the ordered mesoporous carbon CMK-5. Issue 9 (12th June 2016)

• Record Type: Journal Article
• Authors: He, Xiaoxia; Monk, Joshua; Singh, Ramesh; Hung, Francisco R.
• Is Part Of: Molecular simulation. Volume 42:Issue 9(2016)
• Page Start: 753
• Page End: 763
• Publication Date: 2016-06-12
• Subjects: Ionic liquid -- CMK-5 -- molecular dynamics; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2015.1089992
• Languages: English
• ISSNs: 0892-7022

Abstract

Abstract: 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).