文献类型：期刊文献

英文题名：Unveiling the microenvironments between ionic liquids and methanol for alcoholysis of poly(ethylene terephthalate)

作者：Liu, Chenyi[1];Ling, Yijie[1];Wang, Zhennan[1];Zheng, Weizhong[1];Sun, Weizhen[1];Zhao, Ling[1,2]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]Xinjiang Univ, Sch Chem & Chem Engn, Urumqi 830046, Peoples R China

年份：2022

卷号：247

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20213510823879);WOS:【SCI-EXPANDED(收录号:WOS:000703478600016)】；

基金：The financial support by the National Natural Science Founda-tion of China (22008065) , the fellowship of China Postdoctoral Science Foundation (2020M681205) , and 111 project (B20031) are gratefully acknowledged.

语种：英文

外文关键词：Ionic liquid; Poly(ethylene terephthalate); Alcoholysis; Molecular dynamics simulation

摘要：Ionic liquids (ILs) have proved to be efficient catalysts for the alcoholysis of poly(ethylene terephthalate) (PET). However, the in-depth understanding about the alcoholysis of PET at a molecular level remains scarce. Herein, the microstructures and dynamics of ILs/methanol systems with and without PET oligomer were investigated using molecular dynamics (MD) simulations. A better miscibility between [OAc]-containing ILs and methanol is observed. There exist hydrogen-bonding networks between cation, anion, and methanol, in which the cation serves as a donor and methanol as an acceptor, while the anion/ methanol hydrogen-bonding interaction follows the opposite donor-acceptor relationship. In ILs/methanol/PET ternary systems, the hydroxyl groups of [Cho] cations display a more significant interaction with carbonyl groups of PET oligomer than [Emim] cations. In addition, PET oligomer diffuses quite faster in [Cho][OAc] compared to [Emim][OAc]. The information obtained in this work is helpful to better understand the mechanism of the PET alcoholysis process. (c) 2021 Elsevier Ltd. All rights reserved.