Trapping molecules in a covalent graphene-nanotube hybrid

Abstract

This study employs molecular dynamics simulations to examine the physisorption behavior of hydrocarbon molecules on a covalent graphene-nanotube hybrid nanostructure. The results indicate that the adsorbed molecules undergo self-diffusion into the nanotubes without the need for external driving forces, primarily driven by significant variations in binding energy throughout different regions. Notably, these molecules remain 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 typically hinder such trapping. This mechanism of passive mass transport and retention holds implications for the storage and separation of gas molecules.