Simulation of H 2 /CH 4 mixture permeation through MOF membranes using non-equilibrium molecular dynamics

were computed using the NEMD approach and results were compared with the predictions of the GCMC + EMD approach and experimental measurements reported in the literature. Our results showed that there is a good agreement between NEMD simulations and experiments for the permeability and selectivity of MOF membranes. NEMD simulations provided the direct observation of the mass transfer resistances on the pore mouth of MOF membranes, which is neglected in the GCMC + EMD approach. Our results suggested that once the very large numbers of MOF materials were screened using the GCMC + EMD approach, more detailed NEMD calculations can be performed for the best membrane candidates to unlock the actual gas transport mechanism before the experimental fabrication of MOF membranes.