Adsorption capacity prediction on zeolite-5A

Computer simulation was done to determine the extent to which the Zeolite-5A (LTA) molecular sieve is able to adsorb a number of unwanted gases and liquids, as a first step for designing a filter device using honeycomb tailored zeolite-5A, directed to reduce environment pollution problems. Since the presence of stored water in the sieve plays an important role in the course of the adsorption process of certain systems, simulation was focused to predict the zeolite's capacity having different H₂O content for several adsorbates. Moreover, Ca² cations of the mineral were replaced by various cations to get an insight on its adsorption capacity for both CO₂ and NH₃ gases. The results confirm the hydrophilic character of the mineral and afford several adsorption isotherms at 300K. In all studied cases, the zeolite-5A's adsorption capacity decreases asymptotically as the H2O content within its cavities is higher. The replacement of Ca²⁺ with Li⁺ or Na⁺ cations enhances the sieve's efficiency in about 20 and 10% for the CO₂ and NH₃, adsorbates cases, respectively.