Self Diffusion of Methane Molecules inside Carbon Nanotube

We use Equilibrium Molecular Dynamics (EMD) to simulate diffusion for different loadings of methane molecules at room temperature inside flexible armchair SWNT. The forces on the atoms are calculated using the Brenner potential that models the covalent bonding within both the methane molecules and the carbon nanotubes. Here we present a simulation of methane molecules inside (12,12) carbon nanotube, radius of 8.14Å and length of 50Å using periodic boundary conditions. The animation was made using Aviz program. The total time of the simulation is 500 ps, at 300K.

CH4 molecule,  r=1.9Å
modeled by REBO potential
          
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