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DIFFUSION in NANOTUBES with Tali Mutat and M. Sheintuch

  1. MOTIVATION: Diffusion of gases thru CNT membranes relevant to gas separation and hydrogen storage.

  2. MODEL: Transport in narrow carbon NTs not described by continuum diffusion concepts. May be of single-file character, almost ballistic in nature due to the smooth surface potential field and hindered by counter diffusion. The model provides analytic expressions for transport probability ratios such as f12/f1N (the probability of molecules to be transported from CV1 to CV2) with a flight time of τ.

  3. CODE VALIDATION - SELF DIFFUSION: click on image at right to see movie of molecular dynamics simulation of diffusive flow of methane molecules though a nanotube.