title: Can chiral single walled carbon nanotubes be used as enantiospecific adsorbents?
abstract: Single-walled carbon nanotubes can exist in chiral forms and can adsorb a range of molecules. We use atomistic simulations to consider whether enantiopure carbon nanotubes might be effective enantiospecific adsorbents for chiral molecules. We examine the adsorption of both enantiomers of trans-1,2-dimethylcyclopropane and trans-1,2-dimethylcyclohexane in a range of chiral nanotubes. Our simulations indicate that these molecules are strongly adsorbed in nanotubes, that is, they have large heats of adsorption, but the energy differences between adsorbed enantiomers are negligible. We argue that this result is generic for chiral organic molecules adsorbed in carbon nanotubes, suggesting that these materials will not be effective enantiospecific adsorbents.
authors.affiliation: Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA.
authors.forename: Timothy D
authors.initials: TD
authors.lastname: Power
authors.forename: Anastasios I
authors.initials: AI
authors.lastname: Skoulidas
authors.forename: David S
authors.initials: DS
authors.lastname: Sholl