Adsorption of Gases on Graphene

We simulate the adsorption of H2O, NO2, and N2 on graphene using the method of Molecular Dynamics. The simulations are done at constant temperature that ranged from 100K to 250K. The H2O and NO2 molecules are modeled as a rigid 3-point system with Lennard-Jones and Coulomb's interactions. The motivation of the work is to test the capability of graphene to separate water or Nitrogen Dioxide from the air. We have found that a film forms on graphene at the lowest temperatures. .