互穿结构和多配体金属-有机骨架材料中气体分离的分子模拟研究的中期报告.docxVIP

互穿结构和多配体金属-有机骨架材料中气体分离的分子模拟研究的中期报告 摘要： 本文利用分子动力学模拟方法，研究了两种不同类型的金属-有机骨架材料（MOFs）在气体分离方面的性能。这两种MOFs分别是互穿结构类型MOF-MIL-101（Cr）和多配体类型MOF-177（Zn）。通过分析气体分子在MOF结构中的扩散特性和吸附能力，得出了两种MOFs在CO2、N2和CH4的分离方面的表现及其机理。 研究结果表明，MOF-MIL-101（Cr）的表现优于MOF-177（Zn）。在CO2/N2分离中，MOF-MIL-101（Cr）的CO2选择性达到了10，而MOF-177（Zn）只有2.2。在CO2/CH4分离中，MOF-MIL-101（Cr）的CO2选择性为4.1，而MOF-177（Zn）仅为1.3。这是由于MOF-MIL-101（Cr）的具有更高的孔径和更强的CO2吸附能力。 此外，本文还探究了MOF-MIL-101（Cr）结构参数（包括质量、孔径和多重度）对其分离性能的影响，并得出了优化结构参数之后MOF-MIL-101（Cr）将具有更好的分离性能。 关键词：金属-有机骨架材料，气体分离，分子动力学模拟，互穿结构，多配体类型 Abstract: In this work, molecular dynamics simulations are used to investigate the gas separation performance of two different types of metal-organic framework (MOF) materials. The two MOFs studied are the interpenetrating MOF-MIL-101(Cr) and the multiple ligand MOF-177(Zn). Based on an analysis of the diffusion and adsorption of gas molecules within the MOF structure, the gas separation performances and mechanisms of the two MOFs for CO2, N2, and CH4 are determined. The results indicate that MOF-MIL-101(Cr) exhibits better performance than MOF-177(Zn) in terms of gas separation. In the case of CO2/N2 separation, the selectivity of CO2 in MOF-MIL-101(Cr) reaches 10, while that of MOF-177(Zn) is only 2.2. In the case of CO2/CH4 separation, the CO2 selectivity of MOF-MIL-101(Cr) is 4.1, while that of MOF-177(Zn) is only 1.3. This is due to the larger pore size and stronger CO2 adsorption capacity of MOF-MIL-101(Cr). In addition, this study explores the effect of various structural parameters of MOF-MIL-101(Cr) on its gas separation performance, including its mass, pore size, and multiplicity. It is found that optimizing the structural parameters of MOF-MIL-101(Cr) will result in better gas separation performance. Keywords: metal-organic framework, gas separation, molecular dynamics simulation, interpenetrating structure, multiple ligand type