Self diffusion of argon in flexible, single wall, carbon nanotubes

The high-throughput Condor environment now allows many simulations to be performed on related systems, whether the focus is on improving the statistics or on broadening the range of conditions under which these simulations run. We illustrate the scope of the approach by using equilibrium molecular dynamics (EMD) to calculate self-diffusivities of argon atoms diffusing through single wall carbon nanotubes (SWNT). The diameters of the tubes and their helicities were varied and different argon loadings were studied. We also considered the effect of the rigidity/flexibility of the tube on the diffusivity. We 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 on the fluid loading.