文献类型：期刊文献

英文题名：Modeling the liquid phase autoxidation of cyclohexylbenzene to hydroperoxide

作者：Sun, Weizhen[1];Zhang, Shenglu[1];Qiu, Junfeng[1];Xu, Zhimei[1];Zhao, Ling[1,2]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Engn Res Ctr Proc Syst Engn, Minist Educ, Shanghai 200237, Peoples R China

年份：2017

卷号：124

起止页码：202

外文期刊名：CHEMICAL ENGINEERING RESEARCH & DESIGN

收录：;EI(收录号：20174504367230);WOS:【SCI-EXPANDED(收录号:WOS:000407661500019)】；

基金：The financial support from the Shanghai Excellent Technical Leaders Program (14xd1425500), the Fundamental Research Funds for the Central Universities, and the 111 Project (B08021) is gratefully acknowledged.

语种：英文

外文关键词：Kinetic model; Autoxidation; Free radical chain mechanism; Cyclohexylbenzene

摘要：The liquid phase autoxidation of cyclohexylbenzene (CHB) to CHB hydroperoxide (CHBHP) is the key step of green production of phenol. The CHB oxidation kinetics was originally investigated by semibatch experiments under various oxygen partial pressures. Kinetic models to deal with oxygen-rich and oxygen-poor conditions were developed on the basis of free radical chain mechanism. It was found that the activation energy of the rupture of the bond O-O of molecule CHBHP was close to that of cumene hydroperoxide, while the activation energy of hydrogen abstraction from the tert-butyl carbon of CHB was reasonably larger than that of cumene due to the steric effect. The kinetic model involving the oxygen addition to R-center dot (Model II) can be used to deal with various oxygen partial pressure conditions. Based on the developed kinetic model, the simulation of well-mixed reactor operated under continuous conditions was performed, and the results were in good agreement with continuous experiments. (C) 2017 Institution of Chemical Engineers. Published by Elsevier B.V. All rights reserved.