武汉工程大学学报2025，Vol.47Issue(5)：487-496,10.DOI:10.19843/j.cnki.CN42-1779/TQ.202304014
吸附分离CO2气体混合物的功能化多孔液体设计
Design of functionalized porous liquids for adsorptive separation of CO2 gas mixtures
摘要
Abstract
Porous liquids(PLs)represent a novel class of flowable porous materials with broad applications in gas storage and separation.Twenty-seven types of functionalized porous liquids were designed and evaluated via molecular dynamics(MD)simulations for adsorbing pure gases(CO2,N2,CH4)and separating CO2/N2 and CO2/CH4 binary gas mixtures.For pure gases,the cumulation of CO2 inside or around the organic cage molecules was greater than that of N2 and CH4.CO2 exhibited a high probability of presence within the core region of the cages.The Lennard-Jones(LJ)interaction potential between the cage and gas played a major role in the total interaction energy,with the LJ cage-CO2 interaction potential being higher than that of N2 and CH4.In binary gas mixtures,both the LJ cage-CO2 interaction and the storage capacity of CO2 in the core or cage regions exceeded those of N2 or CH4.The porous liquid containing B2:C4-b showed high selectivity towards CO2 in both mixtures.Statistical analysis and data fitting confirmed a positive correlation between the selectivity of the cage molecules for CO2 and the LJ cage-CO2 interaction potential.关键词
多孔液体/分子模拟/有机笼型分子/吸附分离Key words
porous liquid/molecular simulation/organic cage molecule/adsorptive separation分类
通用工业技术引用本文复制引用
张蓉,尹志坚,温博演,杨犁,覃远航..吸附分离CO2气体混合物的功能化多孔液体设计[J].武汉工程大学学报,2025,47(5):487-496,10.基金项目
国家自然科学基金(52000084) （52000084）
