Atomistic study of the influences of size, VDW distance and arrangement of carbon nanotubes on hydrogen storage

In this study, molecular dynamics (MD) simulation is employed to investigate the influences of three parameters on hydrogen storage, including the size, the Van der Waals (VDW) distance, and the arrangement of carbon nanotubes. From the observation of the simulation results, the size of the carbon nanotube has significant influence on the hydrogen molecule distribution and the storage amount inside the wall of the carbon nanotube, regardless of the type of the carbon nanotube itself. The value of the VDW distance mainly influences the hydrogen molecule distribution in the vicinity of the outside wall of carbon nanotube. With the same VDW distance and SWCNT type, the storage volumes surrounded by SWCNTs in a square array and in a triangular array lead to a difference in both volumetric and gravimetric storage amounts.