Abstract
A set of grand canonical Monte Carlo molecular simulations has been performed over zeolite MFI (Zeolite Socony Mobil‐five) and disordered, activated carbon structures, to determine adsorption isotherms and thermodynamic characteristics of a gaseous mixture adsorbed into porous structures, activated carbon, all-silica MFI and hydrophilic FAU (Faujasite)–NaY zeolites. Simulations have been carried out over a multi-component mixture, in order to mimic a more realistic gaseous emission, when benzene has to be removed. Validation of the model has been obtained by comparison with available experimental data. Different conditions, as temperature and total pressure of the stream have been taken into account. Results give a ranking for the most appropriate process conditions, and for the best materials to be employed for the separation process. Data fitting with the Sips thermodynamic model has also been provided for benzene isotherms. Our procedure is simple and may be adapted to different temperature and pressure conditions, adsorbate or adsorbent characteristics, and gas composition.
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