Molecular simulations of adsorption and separation of natural gas on zeolitic imidazolate frameworks

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Grand canonical Monte Carlo simulations were employed to investigate the adsorption and separation of C2H6, CO2 and CH4 on two zeolitic imidazolate frameworks (ZIF-2 and ZIF-71). The adsorption isotherm and isosteric heat of pure gas, the separation performance of C2H6-CH4, CO2-CH4 and C2H6-CO2 binary mixtures and C2H6-CO2-CH4 ternary mixtures on two ZIFs were simulated and discussed. For single component gas adsorption at a low pressure, the adsorption amount depended on isosteric heat; at a high pressure, due to the limited pore volume, ZIFs preferably adsorbed smaller size gas molecules. For gas mixture separation, energetic effect dominated at low pressure, therefore, ZIFs selectively adsorbed gas component with strong interactions; packing effect usually played an important role at high pressures, consequently, smaller size component would be more entropically favorable. Results demonstrated that both ZIF-2 and ZIF-71 were of good separation performance for these three binary mixtures. For the ternary mixture separation, it was found that ZIF-2 cowld effectively separate C2H6 and CO2 from CH4 at 3000-4000 kPa and room temperature.