Monte Carlo simulation of single- and binary-component adsorption of CO2, N2, and H2 in zeolite Na-4A

摘要: We present a molecular model for the adsorption of CO2, N2, H2, and their mixtures in dehydrated zeolite Na-4A. The interatomic potentials this were developed by comparing results grand canonical Monte Carlo (GCMC) simulations single-component at room temperature with experimental measurements. GCMC simulation is also used to assess selectivity CO2/N2 CO2/H2 mixtures, as function gas-phase composition. At temperature, Na-4A strongly selective CO2 over both N2 although decreases slightly pressure increases. Ideal adsorbed solution theory shown give accurate predictions low partial pressures, provided that functional form accurately describes isotherm used. properties are compared same silicalite.