Abstract
Experimental observations and the GCMC (Grand Canonical Monte Carlo) simulations with fixed and mobile cations in their cavities have been used to study nitrogen and carbon dioxide sorption in divalent cation (Ca, Sr, and Ba) exchanged Zeolite X. Simulations of carbon dioxide and nitrogen adsorption isotherms and the heat of adsorption in divalent cation exchanged zeolite X produced results that were similar to those found in experimental results. Both experimental and simulated isotherms showed that carbon dioxide adsorption capacity is saturated at lower pressure with high adsorption capacity than the nitrogen isotherm in all zeolite samples. In the order of electronegativity of the extra-framework cations, the isosteric heat of sorption results show that carbon dioxide as well as nitrogen molecules interact more with divalent metal ion exchanged zeolites. Simulations of carbon dioxide and the nitrogen sorption in zeolite -X revealed that the mobile extra-framework cations in the cages of zeolite X had a significant advantage over zeolite molecular sieves in the separation process. The simulation with mobile cations can be a good tool for developing selective and purposeful zeolite-based adsorbents by knowing the cation position and its migration upon the adsorption of various gases.
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