石油化工2023，Vol.52Issue(11)：1551-1558,8.DOI:10.3969/j.issn.1000-8144.2023.11.010
改性MIL-53(Al)吸附分离二甲苯异构体分子模拟
Adsorption separation of xylene isomers using modified MIL-53(Al)materials:A molecular simulation study
摘要
Abstract
The Forcite module was used to optimize the molecular structure of MIL-53(Al)modified with oxygen-containing functional groups,and to probe the pore structure.The adsorption properties of modified MIL-53(Al)to xylene isomers were evaluated using giant canonical Monte Carlo simulation.The effects of functional groups,temperature and pressure on the adsorption properties of modified MIL-53(Al)were analyzed,and the molecular adsorption configurations of different modified materials were compared.The simulation results show that the introduction of oxygen-containing functional groups can not change the pore size of MIL-53(Al),but reduced the porosity.The presence of carboxyl group significantly improves the selectivity of MIL-53(Al)to p-xylene(pX).For multi-component adsorption,343 K and low pressure favour the adsorption of pX by MIL-53(Al)-COOH.The adsorption-desorption curves of MIL-53(Al)-COOH to pX and ethylbenzene are Langmuir type Ⅳisotherms.The pX moleculesare distributed in the channel between the metal centers and oxygen-containing functional groups of the modified MIL-53(Al).关键词
蒙特卡罗模拟/二甲苯异构体/官能团改性/吸附分离/MIL-53(Al)Key words
Monte Carlo simulation/xylene isomer/functional group modification/adsorption separation/MIL-53(Al)分类
化学化工引用本文复制引用
邹逸风,吴楠桦,靳栋梁,丁理峰,钟璟..改性MIL-53(Al)吸附分离二甲苯异构体分子模拟[J].石油化工,2023,52(11):1551-1558,8.基金项目
江苏省教育厅国际合作联合实验室、常州市科技计划项目(CZ20220033). （CZ20220033）
