Abstract
We use Grand Ensemble Monte Carlo (GCMC) simulations to study the adsorption of thiophene and benzene in Cu-BTC and IRMOF-1 metal–organic frameworks (MOFs). We calculated the adsorption isotherms of pure components and analyze the sitting of the molecules in the two types of structure for the different adsorption pressure. The simulations show that electrostatic interactions between adsorbate and MOF atoms dominate the adsorption mechanism. The bulk compositions of 10:90, 50:50 and 90:50 for thiophene–benzene were studied. The results show that thiophene molecules are preferentially adsorbed over benzene molecules in the pressure range under study for IRMOF-1 while preferentially adsorbed over benzene in the low pressure range for Cu-BTC. IRMOF-1 has a significantly higher adsorption capacity than Cu-BTC, while the adsorption selectivity of thiophene over benzene is observed to be higher in the latter at low pressure, which proves that the separation efficiency is largely affected by shape and nature of linkers of structure.
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