Predicting of Covalent Organic Frameworks for Membrane-based Isobutene/1,3-Butadiene Separation:Combining Molecular Simulation and Machine Learning  

作　　者：CAO Xiaohao HE Yanjing ZHANG Zhengqing SUN Yuxiu HAN Qi GUO Yandong ZHONG Chongli 

机构地区：[1]State Key Laboratory of Separation Membranes and Membrane Processes,Tiangong University,Tianjin 300387,P.R.China [2]School of Material Science and Engineering,Tiangong University,Tianjin 300387,P.R.China [3]School of Textile Science and Engineering,Tiangong University,Tianjin 300387,P.R.China [4]School of Chemical Engineering and Technology,Tiangong University,Tianjin 300387,P.R.China [5]College of Mathematics Science,Bohai University,Jinzhou 121013,P.R.China

出　　处：《Chemical Research in Chinese Universities》2022年第2期421-427,共7页高等学校化学研究（英文版）

基　　金：supported by the National Natural Science Foundation of China (Nos.22038010,21878229,22108202,22008179,21978212,22078024);the Science and Technology Plans of Tianjin,China(Nos.19PTSYJC00020,20ZYJDJC00110,21ZYJDJC00040).

摘　　要：Efficient separation of C4 olefins is of critical importance and a challenging task in petrochemical industry. Covalent organic frameworks(COFs) could be used as promising candidates for membrane-based isobutene/1,3-butadiene(i-C4H8/C4H6) separation. Owing to large amounts of COFs appearing, however, the rapid prediction of optimal COFs is imperative before experimental efforts. In this work, we combine molecular simulation and machine learning to study COF membranes for efficient isolation of i-C4H8 over C4H6. Using molecular simulation, four potential COF membranes, which possess both high membrane performance score (MPS) value and moderate membrane selectivity were screened out and the mechanism of membrane separation further revealed is an adsorption dominated process. Further, random forest(RF) model with high prediction accuracy(R2>0.84) was obtained and used for elucidating key factors in controlling the membrane selectivity and i-C4H8 permeability. Ultimately, the optimal COF features were obtained through structure-performance relationship study. Our results may trigger experimental efforts to accelerate the design of novel COFs with better i-C4H8/C4H6separation performance.

关 键 词：Covalent organic framework Isobutene/1 3-butadiene separation Molecular simulation Machine learning 

分 类 号：O657.7[理学—分析化学]