铝基金属有机框架膜分离 CO₂ 的计算研究

In this study, the GCMC and MD simulation methods were performed to study the CO₂/N₂ and CO₂/CH₄ separation performance of the Al-based metal-organic frameworks (MOFs) membrane. The flux and selectivity of the membranes were estimated by calculating the adsorption and diffusion of the gas molecules in the MOFs. The results show that CAU-10 and its derivatives have good affinity with CO₂, and the CO₂/N₂ separation performance of CAU-10-F and CAU-10-pydc membranes exceed the Robeson upper bound. By analyzing the diffusion energy barrier of gas molecules in different membranes, the strategy that using mixed ligands to synthesize the MOFs was proposed, and the F_pydc membrane based on the strategy was designed with improved permeability and selectivity. This study provides a new idea for development of high-performance MOFs membranes.