The scope of the Condor approach was illustrated by using equilibrium molecular dynamics to calculate the self-diffusivities of argon atoms diffusing through single-wall carbon nanotubes. The diameters of the tubes and their helicities were varied, and various argon loadings were studied. Also considered was the effect of the rigidity/flexibility of the tube upon the diffusivity. It was found that the helicity and flexibility of the tubes had almost no noticeable effect. The size of the pore had a small effect, but the diffusivity depended essentially upon the fluid loading.

Self Diffusion of Argon in Flexible, Single Wall, Carbon Nanotubes. A.Marmier, H.Spohr, D.J.Cooke, S.Kerisit, J.P.Brodholt, P.B.Wilson, S.C.Parker: Molecular Simulation, 2005, 31[5], 385-9