The high-throughput Condor environment permitted many simulations to be performed on related systems. The scope of the approach was illustrated here by using equilibrium molecular dynamics to calculate self-diffusivities of argon atoms diffusing through single wall carbon nanotubes. The diameters of the tubes and their helicities were varied and different 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 have almost no noticeable influences. 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. Marmier, A., Spohr, H., Cooke, D.J., Kerisit, S., Brodholt, J.P., Wilson, P.B., Parker, S.C.: Molecular Simulation, 2005, 31[5], 385-9