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Application Note

Adsorption on Carbon Nanotubes by GCMC Simulations

Carbon nanotubes are cylindrical structures formed by rolling sheets of graphene. Depending on their geometric characteristics they may be either metals or semiconductors.


They are characterized by their:

  • Length

  • Diameter

  • Chirality

  • Number of nested tubes (Single Wall Carbon Nanotubes / Multi Wall Carbon Nanotubes)

In this application, the adsorption of water on Single Wall Carbon Nanotubes (SWCNT) is studied by means of Grand Canonical Monte Carlo (GCMC) simulations. Hysteresis during the adsorption/desorption of water on SWCNT(11,0) is observed, in agreement with available experimental data.

The ability to start a simulation from the final configuration of the previous point (in this case) in the isotherm, allows us to observe such phenomena as desorption hysteresis, while maintaining a reasonable simulation time, as equilibration is much easier and faster reached when starting to a near-equilibrium point.

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