面向丙烯/丙烷吸附分离的金属有机骨架材料的高通量计算筛选

丙烯、丙烷作为分子尺寸相近的共沸物，其分离一直是化工领域研究热点。金属有机骨架(MOFs)材料因其高度可调的孔道结构，在丙烯/丙烷分离应用上已展现出诱人潜能。本文基于Core MOF 2019数据库，采用巨正则蒙特卡洛基高通量计算筛选技术，获得了分离性优异的MOFs结构，发现其拥有适中的丙烯吸附量和较弱的丙烷吸附能力，且骨架孔径为3.70～4.10?、孔隙率中等(0.35～0.44),并揭示了孔道中心吸附位的选择性与丙烯/丙烷分离系数间关系。本研究阐明了高丙烯/丙烷分离性的骨架材料的结构和性能特征，为设计MOFs实现丙烯/丙烷的高效分离提供理论指导和数据支撑。

High-throughput computational screening of metal-organic frameworks materials for propylene/propane adsorption separation

Due to their similar size and azeotropic character, propylene/propane separation has attracted a lot of attentions in petrochemical field. Metal-organic frameworks with highly tunable pore structures behave attractive promising in the separation of propylene from propane. In this work, the Core MOF 2019 database was employed by grand canonical Monte Carlo simulation and the high-throughput computational technology to screen the metal-organic frameworks with excellent separation properties of propylene/propane. We found that the candidate metal-organic frameworks for propylene/propane separation own moderate and low adsorption capacity for propylene and propane respectively. While, the optimized pore sizes (3.70 - 4.10 ?) and porosity (0.35 - 0.44) for candidate metal-organic frameworks were obtained. Further, the adsorption sites for both propylene and propane inside pores were analyzed to understand the high selectivity of propylene/propane. The candidate metal-organic frameworks were proposed in this work, which was expected to provide guidance for designing materials with high-efficiency separation of propylene/propane.