文献类型：期刊文献

英文题名：Integrated Solvent and Process Design Exemplified for a Diels-Alder Reaction

作者：Zhou, Teng[1];McBride, Kevin[1];Zhang, Xiang[2];Qi, Zhiwen[3];Sundmacher, Kai[1,2]

机构：[1]Max Planck Inst Dynam Complex Tech Syst, D-39106 Magdeburg, Germany;[2]Univ Magdeburg, D-39106 Magdeburg, Germany;[3]E China Univ Sci & Technol, Max Planck Partner Grp, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2015

卷号：61

期号：1

起止页码：147

外文期刊名：AICHE JOURNAL

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000346598500013)】；

基金：This work was conducted partly in cooperation with the Collaborative Research Center SFB/TRR 63 "Integrated Chemical Processes in Liquid Multiphase Systems (InPROMPT)." The financial support from the Deutsche Forschungsgemeinschaft (DFG) is gratefully acknowledged. Moreover, the authors acknowledge the support from the International Max Planck Research School (IMPRS) in Magdeburg/Germany for Teng Zhou, the support of the Max Planck Society in Germany for the Max Planck Partner Group at the East China University of Science and Technology in Shanghai, and the support of the Specialized Research Fund for the Doctoral Program of Higher Education ( SRFDP 20120074110008) and the 111 Project in China (B08021).

语种：英文

外文关键词：computer-aided molecular design; solvent design; process design; process optimization; Diels-Alder reaction

摘要：A new kind of solvent descriptor obtained from quantum chemical calculations is introduced. Group contributions to each solvent descriptor are regressed for 71 UNIFAC groups. A reaction kinetic model is built by correlating a set of experimentally determined reaction rate constants in various solvents with the corresponding theoretical solvent descriptors. Based on the kinetic model and the developed group contribution method, a computer-aided molecular design problem is formulated and optimal solvents to achieve highest reaction rates are identified. For considering the multiple and complicated effects of solvents on a chemical process, an integrated solvent and process design is performed. Solvent molecular structures and process operations are simultaneously optimized by the formulation and solution of a mixed-integer nonlinear program. The proposed design methodology is exemplified for a selected Diels-Alder reaction. (c) 2014 American Institute of Chemical Engineers AIChE J, 61: 147-158, 2015