Molecular Simulation of Carbon Dioxide and Methane Adsorption on 4A Molecular Sieve

Monte Carlo simulation of CO2 and methane adsorption on zeolite 4A is carried out in grand canonical Monte Carlo (GCMC). LTA framework was used to reproduce the structure of zeolite 4A. Universal force field was used for calculation of intermolecular. Ewald summation method was used for calculating electrostatic forces and atom based method was applied for van der Waals forces. The simulation results show good agreement with experimental results. Highest CO2 adsorption capacity of zeolite 4A was in good agreement with experiments at the same pressures ranges, and was found 3.17 mol/kg from GCMC. Isosteric heat of adsorption were calculated to find the heat released during adsorption of each gas.