A molecular dynamics study of the distribution of molecular hydrogen physisorbed on single walled carbon nanotubes

Molecular dynamics simulations are performed for the physisorption of molecular Hydrogen in single walled carbon nanotubes (SWNTs). The distribution of the adsorbed H2 molecules in nanotube bundles of different size is analysed in detail. An interpretation of the observed distributions is given in terms of a simulated potential energy surface which considers all present pair interactions for a single hydrogen molecule. The effect of the nanotube diameter in the H2 adsorption capacity of SWNT bundles is also commented.

Graphical abstractThe physisorption of hydrogen molecules in (n,0) SWNTs and the distribution of the adsorbate molecules is studied using molecular dynamics.Download full-size image