Visualizations of Molecular Transport in Carbon Nanotube
Two Equilibrium Molecular Dynamics simulations of molecular transport inside flexible armchair (12,12) SWCNT of length 50Å at 300K. Brenner potential is used to model the covalent bonding within both the transported molecules and the carbon nanotubes. Periodic boundary conditions are applied to the system.
DCV-GCMD simulations. Diffusive molecules are modelled as spherical particles which interact with each other and with the carbon atoms of SWCNT via the LJ potential. Single file diffusion simulations in frozen (6,6) SWCNT of length 100Å at 600K with the following conditions:
Gradient of single species (CH4) between two control volumes.
The animations were made using Aviz program. Last updated: August, 2010