Molecular interaction mechanism in the separation of a binary azeotropic system by extractive distillation with ionic liquid

作     者：Hong Li Guanlun Sun Dongyang Li Li Xi Peng Zhou Xingang Li Ji Zhang Xin Gao Hong Li;Guanlun Sun;Dongyang Li;Li Xi;Peng Zhou;Xingang Li;Ji Zhang;Xin Gao

作者机构：School of Chemical Engineering and TechnologyNational Engineering Research Center of Distillation TechnologyCollaborative Innovation Center of Chemical Science and Engineering(Tianjin)Tianjin UniversityTianjin300072China Department of Chemical EngineeringMcMaster UniversityHamiltonOntarioL8S 4L7Canada 

出 版 物：《Green Energy & Environment》 (绿色能源与环境（英文版）)

年 卷 期：2021年第6卷第3期

页      面：329-338页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 081701[工学-化学工程] 0703[理学-化学] 

基　　金：support from the Program for the National Key R&D Program of China(2018YFB0604900) the National Natural Science Foundation of China(No.21878219) the financial support by the Natural Sciences and Engineering Research Council(NSERC)of Canada(RGPIN-4903-2014) China Scholarship Council(CSC)for supporting his doctoral study at McMaster University(No.201500090106) 

主　　题：Ionic liquids Azeotrope Density functional theory Separation Extractive distillation 

摘      要：Ionic liquids(ILs)have shown excellent performance in the separation of binary azeotropes through extractive distillation[1].But the role of the ionic liquid in azeotropic system is not well *** this paper,COSMO-RS model was applied to screen an appropriate IL to separate the binary azeotrope of ethyl acetate(EA)and ethanol and 1-octyl-3-methylimidazolium tetrafluoroborate([OMIM][BF4])was *** Quantum Mechanics(QM)calculations and molecular dynamics(MD)simulation are performed to study the interactions between the solvent molecules and[OMIM][BF4],in order to investigate the separation mechanism at the molecular *** nature of the interactions is studied through the reduced density gradient(RDG)function and quantum theory of Atom in Molecule(QTAIM).Hydrogen bonds and van der Waals interactions are the key interactions in the *** results of MD simulations indicate that the introduction of ILs has a prominent effect on the interaction between the solvent molecules,especially on reducing the number of hydrogen bonds among the solvent *** radial distribution function(RDF)reveals that the interaction between the cation and solvent molecules will increase while the concentration of ILs *** paper provides important information for understanding the role of ILs in the separation of the azeotropic system,which is valuable to the development of new entrainers.