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:

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• Length

• Diameter

• Chirality

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

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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.

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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.