文献类型：期刊文献

英文题名：Extractive Mechanism and Process Design of Hydroxyl-Functionalized Pyridinium-Based Ionic Liquids for Separating m-Cresol and Cumene

作者：Liu, Qian[1,2]; Zhang, Xianglan[2]; Qi, Zhiwen[1]

机构：[1] State Key Laboratory of Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, 130 Meilong Road, Shanghai, 200237, China; [2] School of Chemical and Environmental Engineering, China University of Mining and Technology [Beijing], Ding-11 Xueyuan Road, Beijing, 100083, China

年份：2024

卷号：12

期号：1

起止页码：310

外文期刊名：ACS Sustainable Chemistry and Engineering

收录：EI(收录号：20240115312455)

语种：英文

外文关键词：Computer software - Energy utilization - Hydrogen bonds - Ionic liquids - Physical properties - Process design - Quantum chemistry - Wave functions

摘要：In this work, we adopt hydroxyl-functionalized pyridinium-based ionic liquids (ILs) as extractants for separating m-cresol and cumene with higher product purity and lower energy consumption. First, a systematic approach combining thermodynamic property calculation and physical property estimation was employed to screen suitable ILs. Second, the extraction conditions, including stirring time, temperature, and IL dosage were optimized to obtain good separation performance of the identified ILs. The recycling performance of identified ILs were further explored. Then, the combination of quantum chemical calculation, wave function analysis, and FT-IR characterization was applied to explore the separation mechanism. Finally, Aspen Plus software was applied to simulate the extraction process of the optimal IL. The results indicate that two pyridinium-based ILs ([HO-C3py][SCN] and [HO-C3py][N(CN)2]) are identified because of their high separation performance and suitable physical property. The m-cresol extraction efficiencies of [HO-C3py][SCN] and [HO-C3py][N(CN)2] at optimized extraction conditions are 98.02 and 98.03%, and their cumene entrainments are 11.33 and 14.37%, respectively. Hydrogen bonding interaction with covalent character between pyridinium-based IL and m-cresol is the key driving force in the separation process. The process simulation results show that [HO-C3py][SCN] is a promising IL in industrial applications. ? 2023 American Chemical Society