本文采用GCMC 结合MD 的分子模拟研究了铝基金属有机框架膜在CO₂/N₂ 和CO₂/CH₄ 中的分离性能。通过计算气体分子在MOFs 中的吸附和扩散得到膜的通量和分离选择性。研究结果发现CAU-10 及其衍生物对CO₂ 具有高亲和力，其中CAU-10-F 和CAU-10-pydc 膜分离CO₂/N₂ 的性能超过了Robeson 上限。通过分析气体分子在不同膜中的扩散能垒，提出了采用混合配体合成MOFs 的策略。基于此设计的F_pydc 膜能够有效提升渗透性和选择性，为发展高性能MOFs 分离膜提供了新思路。

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.