The molecular-level simulation framework consists of a combination of the Grand Canonical Monte Carlo (GCMC) and Molecular Dynamics (MD) methods for simulating the adsorption isotherms and diffusion coefficients, respectively. In both cases, we choose RASPA as our simulation engine. The interaction energies between non-bonded atoms were computed using the Coulomb and Lennard-Jones (LJ) potentials with Lorentz-Berthelot mixing rules