文献类型：期刊文献

英文题名：Multi-criteria computational screening of [BMIM][DCA]@MOF composites for CO2 capture

作者：Sheng, Mengjia[1];Zhang, Xiang[1];Cheng, Hongye[1];Song, Zhen[1];Qi, Zhiwen[1]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2025

卷号：6

期号：2

起止页码：200

外文期刊名：GREEN CHEMICAL ENGINEERING

收录：EI(收录号：20243216819487);WOS:【ESCI(收录号:WOS:001447736500001)】；

基金：This work is supported by the National Natural Science Foundation of China (NSFC) under grant 22278134.

语种：英文

外文关键词：IL@MOF composite screening; Ionic liquid; Molecular simulation; Convolutional neural network; CO 2 capture

摘要：Ionic liquid (IL) can be inserted into metal organic framework (MOF) to form IL@MOF composite with enhanced properties. In this work, hypothetical IL@MOFs were computationally constructed and screened by integrating molecular simulation and convolutional neural network (CNN) for CO2 capture. First, the IL [BMIM][DCA] with a large CO2 solubility was inserted into 1631 pre-selected Computational-Ready Experimental (CoRE) MOFs to create hypothetical IL@MOFs. Then, given the temperature and pressure of adsorption and desorption, the CO2/ N2 selectivity and CO2 working capacity of 700 representative IL@MOFs were assessed via molecular simulations. Based on the results, two CNN models were trained and used to predict the performance of other IL@MOFs, which reduces the computational costs effectively. By combining the simulation results and CNN model predictions, 22 IL@MOFs with top-ranked performance were identified. Three distinct ones IL@HABDAS, IL@GUBKUL, and IL@MARJAQ were chosen for explicit analysis. It was found that a desired balance between CO2/N2 selectivity and CO2 working capacity can be obtained by inserting the optimal number of IL molecules. This helps guide a novel design of IL@MOF composites with advanced performance on carbon capture.