Trapping Molecules in a Covalent Graphene-Nanotube Hybrid

Thisstudy employs molecular dynamics simulations to examine thephysisorption behavior of hydrocarbon molecules on a covalent graphene-nanotubehybrid nanostructure. The results indicate that the adsorbed moleculesundergo self-diffusion into the nanotubes without the need for externaldriving forces, primarily driven by significant variations in thebinding energy throughout different regions. Notably, these moleculesremain securely trapped within the tubes even at room temperature,thanks to a "gate" effect observed at the neck region,despite the presence of a concentration gradient that would typicallyhinder such trapping. This mechanism of passive mass transport andretention holds implications for the storage and separation of gasmolecules.