Increasing the Performance of Covalent Organic Frameworks in the Separation of the CO2/CH4 Mixture by Tuning the Structural Arrangement of Layers and Pore Size: An MD/GCMC Simulation Study

H Akbarzadeh and M Abbaspour and S Amiri and E Mehrjouei and C Izanloo, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 64, 17014-17025 (2025).

DOI: 10.1021/acs.iecr.4c04786

Nowadays, the improvement of gas adsorption and separation performance by COFs has been very much considered. In this study, the adsorption and separation of the CO2/CH4 gas mixture in covalent organic frameworks named N-COF, P-COF, and T-COF have been investigated using MD and GCMC simulations. The effect of the structural arrangement of layers, i.e. eclipsed AA and slipped AB structures, as well as the pore size in COFs, on the adsorption and separation of the CO2/CH4 gas mixture has been investigated. The simulation results show that N-COF with a slipped AB structure provides smaller pores and additional adsorption sites in the center of hexagonal channels, which shows the highest amount of CO2 and CH4 adsorption compared to T-COF and P-COF (with the larger pore size and eclipsed AA structures). The simulation results also show that N-COF with the smallest pore size demonstrates the highest amount of CO2/CH4 separation. It is expected that the results of this study can help researchers in the synthesis of COFs with the proper arrangement of layers and improving the separation of gases.

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