Investigation of CO2 and CH4 Adsorption on 5A Zeolite, Effect of Zeolite Structure

Adsorption on mesoporous adsorbent like zeolites is a promising method to replace energy consuming chemical absorption. Molecular simulation is a powerful calculation method that can be used in adsorption calculations. In this work Monte Carlo simulation of CO2 and CH4 adsorption on zeolite 5A is carried out. LTA framework was used to reproduce the structure of zeolite 5A. Universal forcefield was selected based on its good agreement to experimental data. Ewald summation method is used for electrostatic forces and atom based for van der Waals forces. The simulation results show good agreement with experimental results. Highest CO2 adsorption capacity of zeolite 5A is also similar its experimental equivalent at the same pressures ranges. Highest CO2 uptake for this zeolite was found 5.32 mol/kg from GCMC. Isosteric heat of adsoption were investigated to find the heat released during adsorption of each gas.

کلیدواژه ها:

Carbon Dioxide ، Adsorption ، Molecular Simulation ، zeolite 5A.