Abstract
Abstract Hydrogen sulphide removal from simple gas mixtures using a highly polar zeolite was studied by molecular simulation. The equilibrium adsorption properties of hydrogen sulphide, hydrogen, methane and their mixtures on dehydrated zeolite NaA were computed by Grand Canonical Monte Carlo simulations. Existing all-atom intermolecular potential models were optimized to reproduce the adsorption isotherms of the pure substances. The adsorption results of the mixture, also confirmed by IAST calculations, showed very high selectivities of hydrogen sulphide to the investigated non-polar gases, predicting an outstanding performance of zeolite NaA in technological applications that target hydrogen sulphide capture.
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