文献类型：期刊文献

英文题名：CO2/CH4 Separation Performance in Polymers of Intrinsic Microporosity: All-Atom Simulations on Functional Group Effects

作者：Liu, Xiang[1,2];Shi, Ruifang[1,2];Zhang, Peibin[3];Gao, Qingwei[4];Xu, Xiaofei[1,2];Cui, Jing[3];Zhao, Shuangliang[5,6]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[3]SINOPEC Shanghai Res Inst Petrochem Technol Co Ltd, Shanghai 201208, Peoples R China;[4]Shanghai Univ Elect Power, Coll Environm & Chem Engn, Shanghai Key Lab Mat Protect & Adv Mat Elect Power, Shanghai 200090, Peoples R China;[5]Guangxi Univ, Guangxi Key Lab Petrochem Resource Proc & Proc Int, Nanning 530004, Peoples R China;[6]Guangxi Univ, Sch Chem & Chem Engn, Nanning 530004, Peoples R China

年份：2025

卷号：64

期号：16

起止页码：8506

外文期刊名：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

收录：;EI(收录号：20251618235598);WOS:【SCI-EXPANDED(收录号:WOS:001465842300001)】；

基金：This work is supported by the National Natural Science Foundation of China (Nos. 22178072 and 22108071) and Shanghai Municipal Education Commission (Nos. 22CGA69, Z2024-121, and Z2024-059).

语种：英文

外文关键词：Micropores - Microporosity - Molecular dynamics - Nafion membranes

摘要：The separation performance of the CO2/CH4 mixture in polymers of intrinsic microporosity (PIMs) is studied by using all-atom molecular dynamics simulations. Eight types of PIMs with different functional groups are considered, namely, cyano, amidoxime, hydroxyl, thioamide, amide, amine, carboxyl, and tetrazole groups. The separation performance of these membranes is mainly controlled by the preferential adsorption of CO2 over CH4. PIM with amidoxime (PIM-AO) and amine (PIM-AM) groups are the best two cases. The permeability selectivity of PIM-AO almost exceeds two times that of the original PIM membrane. The good separation performance is attributed to the strong adsorption of CO2 in membranes because of the interactions of CO2 molecules with -OH or -NH2 in amidoxime. In PIM-AM, the interaction strength of CO2 to the membrane is strong because of the coupling effect of covalent bonding and hydrogen bonding interactions. To give good separation performance, it is suggested to design PIMs with functional groups having strong interactions or multi-interaction sites to CO2.