Abstract
• Non-idealities are caused by inhomogeneous distribution of adsorbates. • The extent of thermodynamic non-idealities also depend on the Si/Al ratio. • Models for activity coefficients must include the influence of the adsorption potential. • Non-ideal adsorption may influence separation performance of fixed bed adsorbers. Cation-exchanged zeolites have significant potential for capture of CO 2 from a wide variety of mixtures containing N 2 , H 2 , alkanes and alkenes. The strong coulombic interactions of CO 2 with extra-framework cations result in strong binding and selective capture. Published experimental data on mixture adsorption indicate that the Ideal Adsorbed Solution Theory (IAST) fails to provide accurate estimates of mixture adsorption equilibrium. The reasons for the quantitative failure of IAST estimates are investigated with the aid of Configurational-Bias Monte Carlo (CBMC) simulations of mixture adsorption. Computational snapshots indicate that the failure of the IAST is traceable to inhomogeneous distribution of adsorbates within the zeolite framework.
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