High Pressure Methane Adsorption on a Series of MOF-74: Molecular Simulation Study

Metal-Organic Frameworks (MOFs) are the most promising materials which could reach to DOE target on methane adsorption in practical situations. So finding the best combination of metals and linkers that show the highest adsorption capacity is the most important step in MOFs production process. In this article, the methane storage capacity on a series of the metal-organic frameworks known as M-MOF-74 (M=Mg, Mn, Zn, Co, Ni) has been investigated by using molecular simulation method. Grand Canonical Monte Carlo (GCMC) simulation is employed to predict methane adsorption isotherms at ambient temperature and up to 45 bar pressure. Simulation results show Ni-MOF-74 has the highest methane capacity amongst others (Ni>Co>Zn>Mn>Mg). Finally, the obtained results are compared with experimental adsorption isotherms data and another simulation study, borrowed from literature, to determine the validity of the proposed simulation. Use of universal force field instead TraPPE force field to extract the Lenard-Jones parameters for methane is the main difference between present simulation and another existing simulation (Ye et al.). Results demonstrate high fitness between our simulation and experimental data

Keywords:

Methane , Adsorption , Molecular Simulation , GCMC , High Pressure