Study of Methane, Ethane and Propane Adsorptions on ZJU-9a Using GCMC Method

In this work, we studied the adsorption of methane, ethane and propane and their mixtures into a MOF porous material, ZJU-9a using Grand Canonical Monte Carlo (GCMC) molecular simulations. also the separation of C2/C1 and C3/C1 from their binary mixtures by ZJU-9a was examined. The adsorption isotherms of pure components were studied in different temperatures and pressures. The obtained results revealed that that propane adsorption was higher than that of ethane and methane at 298k and 1 bar, due to the stronger interactions between adsorbate and adsorbent. The calculated isosteric heats of adsorption followed the order C3H8 C2H6 CH4. Moreover, the adsorption selectivity of ZJU-9a toward C2/C1 and C3/C1 binary mixtures reached 17.07 and 109.06, respectively