Selective removal of ethyl mercaptan from natural gas is presently challenge in the gas industry. Nanoporous zeolite frameworks with different topologies have been known as the most appropriate compounds for the adsorption of ethyl mercaptan. Grand Canonical Monte Carlo (GCMC) simulation has been employed to predict the adsorption and separation properties of mixtures containing ethyl mercaptan under difficult experimental conditions. The adsorption isotherms of ethyl mercaptan in pure form and mixtures with methane on purely siliceous zeolites including BEA, FAU, LTL, MFI, and MOR have been obtained at the temperature of 298 K over the pressure range of 0???100 kPa. The results show that the adsorption capacity is a function of the pore diameter of zeolites. FAU has appeared as an adsorbent with high adsorption capacity. In contrast, it has shown considerably lower adsorption affinity for methane in comparison with ethyl mercaptan, confirming the competitive adsorption between them. Therefore, FAU could be the promising candidate for industrial desulfurization of natural gas. The effects of temperature, pressure, initial bulk concentration, and pore structure have been examined. Distribution snapshots displays the preferred positions of zeolites for the adsorption of sulfur species.
