Molecular Dynamic Simulation of adsorption of CO2and CH4 on Carbon Nanotubes

Nanotubes are a special form of adsorbents with high capacity for absorbing gases. In this research, interaction of CO2 and CH4 molecules on C-C nanotube surfaces was calculated by molecular dynamic methods shown that, in comparison to C-C nanotube higher tendency to adsorb the gases. Additionally, strength of CO2 interaction with C-C nanotube was relatively higher than CH4 interaction with nanotube. Radial distribution function of CO2 and CH4 around C-C nanotube was calculated and it was shown that adsorptions of these gases were pressure-dependent and, with increasing pressure, adsorption of gases decreased. Finally, gravimetric storage capacities of CO2and CH4 from the mixture of gases were calculated and it was illustrated that C-C nanotube could act as a separation medium of CO2 from mixture.

Keywords:

Molecular Dynamic Simulation , Nanotubes , adsorption