Computational Simulation of CO<sub>2</sub>/CH<sub>4</sub> Separation on a Three-Dimensional Cd-Based Metal–Organic Framework
Mozhgan Parsaei, Kamran Akhbari, Satoshi Kawata
Abstract
Natural gas purification and biogas recovery require efficient separation of CO 2 from CH 4, as CH 4 is increasingly being recognized as a promising substitute for petroleum due to its environmentally sustainable nature, abundance in natural resources, and economic benefits. In the present work, a 3D Cd-based metal–organic framework, [Cd 2 (DBrTPA) 2 (DMF) 3 ] ( MUT-11 ) 2,5-[dibromoterephthalic acid (DBrTPA) and dimethyl formamide (DMF)] was synthesized using a combination of different synthetic methods and fully characterized via several techniques. Additionally, a variety of organic solvents were employed to perform the solvent stability test. The MUT-11 structure was subjected to Grand Canonical Monte Carlo and molecular dynamics simulations to study the adsorption characteristics of CO 2 and CH 4 gases in both pure and binary states. The results acquired through the simulation-based analysis revealed that the adsorption of CO 2 is dominant in all pressure and temperature conditions.