Simulation study of hydrogen storage in single walled carbon nanotubes

摘要

Hydrogen storage in single-walled carbon nanotubes (SWNTs) is studied by grand canonical Monte Carlo (GCMC) sim- ulation. Hydrogen-hydrogen and hydrogen-carbon interactions are both modeled with Lennard-Jones potential. Hydrogen- carbon interactions are integrated over the whole nanotube to get molecule-tube interactions. Three adsorption isotherms of different diameters at 293.15 K, one adsorption isostatics at 2.66 Mpa with radius of 0.587 nm, the amount of adsorption as a function of van der Waals (VDW) distance of nanotubes with three diameters at 3 Mpa (where the VDW distance is de- fined as the distance between the walls of the nearest neighbor tubes in the bundle, as measured from the carbon center) and the adsorption as function of continuously changing diameter are displayed.