PREDICTION OF GAS-ADSORPTION IN 5A ZEOLITES USING MONTE-CARLO SIMULATION

Adsorption of air in 5A zeolites was studied using Monte Carlo simulations in the grand canonical ensemble (mu, V, T constant). Site-site potentials were used to model the adsorbate-zeolite and adsorbate-adsorbate interactions. The potential model contains one adjustable parameter that was fit to a single experimental isotherm data point. Adsorption isotherms and heats of adsorption were determined for pure argon, oxygen, and nitrogen at 203.15 K, 233.15 K, and 297.15 K from 0.1 bar to 4.0 bar. Multicomponent adsorption isotherms were determined for binary mixtures of oxygen and nitrogen at 203.15 K. The results for the pure-component isotherms are in excellent agreement with experimental data. The results for the heat of adsorption are in good agreement with experimental data for argon and oxygen, but not for nitrogen. The results for multicomponent adsorption isotherms are qualitatively correct; however, the simulation was not able to quantitatively predict mixture data.