Quantum confinement and torsional responses of single-wall carbon nanotubes filled with hydrogen molecules

Abstract

Molecular dynamics simulations are performed to investigate the torsional buckling behavior of single-walled carbon nanotubes (SWCNTs) filled with hydrogen gas. The considered key factors that affect the torsional responses of the SWCNTs are the pore radius and the hydrogen storage density. Our simulated results show that there presents strap-like morphology of the tube without filled particles and strand-like morphology is observed for the tube filled in H2 particle. The results further reveal that for SWCNTs with smaller pore size, the shear modulus of the filled nanotube is much greater than pristine one; however, the shear modulus increase moderately with the filled molecules. On the other hand, for SWCNTs with larger pore size, the shear modulus falls in a narrow band of variation. Finally, it is shown that the elastic coefficient, which reflects material property, is aspect ratio dependent.