The effect of impurity on the separation of CO2 from N2 by MCM-41: A simulation study

Abstract

Abstract Pure CO2 and N2 adsorption isotherms on MCM-41 were simulated by Grand Canonical Monte Carlo method. The results showed a reasonable agreement with literature reported data. The CO2/N2 selectivity was determined for the pure phase and binary mixture. Nevertheless, competitive adsorption improved the selectivity but decreased adsorption amount of each gas. The effect of impurity on CO2/N2 selectivity was also simulated in a ternary mixture in the presence of water, NO2, and SO2 molecules. Also, an isosteric heat calculation and radial distribution function analysis were performed to prove that the water molecules interact more with MCM-41 than other gases.