吸附
化学
甲酰胺
天然气
金属有机骨架
分子动力学
溶剂
化学工程
有机化学
计算化学
工程类
作者
Mozhgan Parsaei,Kamran Akhbari,Satoshi Kawata
标识
DOI:10.1021/acs.cgd.3c00366
摘要
Natural gas purification and biogas recovery require efficient separation of CO2 from CH4, as CH4 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, [Cd2(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 CO2 and CH4 gases in both pure and binary states. The results acquired through the simulation-based analysis revealed that the adsorption of CO2 is dominant in all pressure and temperature conditions.
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