Molecular Mass Transportation Via Carbon Nanoscrolls

Abstract

The open topology of a carbon nanoscroll (CNS) inspires potential applications such as high capacity hydrogen storage. Enthusiasm for this promising application aside, one crucial problem that remains largely unexplored is how to shuttle the hydrogen molecules adsorbed inside CNSs. Using molecular dynamics simulations, we demonstrate two effective transportation mechanisms of hydrogen molecules enabled by the torsional buckling instability of a CNS and the surface energy induced radial shrinkage of a CNS. As these two mechanisms essentially rely on the nonbonded interactions between the hydrogen molecules and the CNS, it is expected that similar mechanisms could be applicable to the transportation of molecular mass of other types, such as water molecules, deoxyribonucleic acids (DNAs), fullerenes, and nanoparticles.