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DIFFUSION in NANOTUBE

nanotube
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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.
  • Visualization/animation tricks:
    1. Start with a rotation of nanotube drawn with bonds between carbon atoms to give spatial perspective and depth.
    2. Bonds block methane atoms from view.
    3. Once geometry established, bonds are erased to enable a clear view of diffusion.
  • Color selections designed to make diffusing molecules show clearly thru the nanotube walls.
  • The second phase of this project used a DCV-GCMC algorithm and visualization was crucial for the model design and implementation. [BACK]