化工学报2025，Vol.76Issue(5)：2348-2357,10.DOI:10.11949/0438-1157.20241220
分子模拟研究三维扭曲催化芳烃-降冰片烯环化聚合物膜的CO2/N2分离机理
Molecular simulation study on CO2/N2 separation via 3D-contorted catalytic arene-norbornene annulation polymer membrane
摘要
Abstract
Membrane separation is an efficient and energy-saving CO2 separation technology.Intrinsic microporous ladder polymers are regarded as the superior materials for CO2 separation technology due to their high porosity,high selectivity and stable structure.In this work,based on molecular dynamics simulation,a 3D-contorted CANAL ladder polymer membrane(named CANAL-Me-S5F membrane)is constructed,and the sorption as well as permeation performance of CO2/N2 mixture are investigated.To fully consider the flexibility of polymer membrane,most polymer chains can freely move during the simulation.The results show that the adsorption quantity of CO2 in the membrane(4.00 mmol/g)is significantly larger than that of N2(0.30 mmol/g),which is mainly caused by the stronger interaction between CO2 and membrane.The permeabilities of CO2 and N2 through the CANAL-Me-S5F membrane are 22546.09 Barrer and 1094.01 Barrer,respectively.The permselectivity αP(CO2/N2)(20.61)is in good agreement with reported experiment.The CANAL-Me-S5F membrane exhibits high permeability selectivity for CO2 molecules,mainly due to the high solubility(i.e.,preferential adsorption)of CO2 in the membrane material.The research results provide theoretical support for the design and development of new polymer membranes for gas separati on.关键词
固有梯形聚合物/CO2/N2分离/膜/分离/分子模拟Key words
ladder polymers of intrinsic microporosity/CO2/N2 separation/membrane/separation/molecular simulation分类
化学化工引用本文复制引用
李紫鹃,谭晓艳,吴永盛,杨陈怡,陈红,毕小刚,刘捷,喻发全..分子模拟研究三维扭曲催化芳烃-降冰片烯环化聚合物膜的CO2/N2分离机理[J].化工学报,2025,76(5):2348-2357,10.基金项目
国家自然科学基金项目(22078251) （22078251）
武汉工程大学研究生教育创新基金项目(CX2024272) （CX2024272）
