A model of bilayer Graphene (BLG) including 144 atoms has been inserted in a hexagonal simulation box with cell parameters a = b = 14.81 Å and c = 30.00 Å. The AA stacking of Graphene layers has been adopted as initial configuration since it has been proposed as a reactive stacking for the formation of bilayer carbon sp 3 structures. The simulation box was then filled with 56 methanol molecules (d CH 3 OH ≃ 0.792 g•cm -3 ) using the PACKMOL software package. Five simulation boxes have been then generated by optimizing the positions and c cell parameter at T = 0 K by imposing five different values of the stress tensor P zz component going from 0.0001 to 10 GPa, while keeping a, b fixed to ambient pressure values. In all subsequent simulations, the cell parameters are not changed anymore. The distance between BLG periodic images ranges from 24.5 Å at 0.0001 GPa to 14.65 Å at 10 GPa. The pressure, the optimized c cell parameter, the theoretical and experimental methanol densities for each BLG/methanol system are reported in Table .