Molecular Simulation Study of CO2 Adsorption on Zeolite 13X

CO2 is one of the most important air pollutant causing global warming and greenhouse effects. Adsorption on mesoporous adsorbent like zeolites is a promising method to replace energy consuming chemical absorption. Molecular simulation is a powerful calculation method based on statistical thermodynamics that can be used in adsorption calculations. Using molecular simulation can save considerable time and money. Its results is so reliable that is called theoretical or computational experiment. In this work Monte Carlo simulation of CO2 adsorption on zeolite 13X is carried out in grand canonical Monte Carlo (GCMC) using Material Studio 4.3. This zeolite has the FAU framework but its Si/Al ratio is different from that of FAU. In addition 13X contains Na cations. Its structure is produced by means of three dimensional atomistic module. COMPASS force field is used for energy calculations. Ewald summation method is used for electrostatic forces and atom based method is used for van der Waals forces. Metropolis method is used for calculating adsorption isotherm of CO2 on 13X. The simulation results show good agreement with experimental results. Highest CO2 adsorption capacity of zeolite 13X is also similar its experimental equivalent at the same pressures and temperatures

کلیدواژه ها:

CO2 ، Adsorption ، Molecular Simulation ، zeolite 13X