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Prior to an extensive investigation of diffusion in nanotubes,
the influence of different CH4 loadings on the self diffusivity
was investigated together with Tali Mutat and Moshe Sheintuch.
Two different flexible (10,10) and (12,12) SWNTs, (diameters of 13.56 and 16.28 Angstroms respectively), and lengths of 50 Angstrom.
We used MD with Brenner potentials,
equilibration after 20 ps to 50 ps, followed by production time, ranging from 100 ps to 300 ps depending on the amount of CH4 in the tubes.