The adsorption selectivity of Three kinds of metal-organic frameworks (MOFs) including HKUST-1,PCN-14 and Ni-PCN-14 for 14CH4/N2 binary mixture were calculated by the method of Grand canonical Monte Carlo.The results shown that,Ni-PCN-14 had a strong adsorption capacity for 14CH4,and the largest selectivity of 14CH4/N2 which decreased with the increase of temperature.By molecular dynamics simulation,it was found that Ni-PCN-14 had the lowest self-diffusion coefficient because of its aperture was the closest to the kinetic diameter of 14CH4.Calculating the adsorption heat of infinite dilution,14CH4 in Ni-PCN-14 was the largest,4.671kcal/mol.
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基金资助
国家自然科学基金(21506006)
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