Integrated solvent and process design exemplified for a Diels-Alder reaction

• Published in: AIChE journal Vol. 61; no. 1; pp. 147 - 158
• Main Authors: Zhou, Teng, McBride, Kevin, Zhang, Xiang, Qi, Zhiwen, Sundmacher, Kai
• Format: Journal Article
• Language: English
• Published: New York Blackwell Publishing Ltd 01.01.2015; American Institute of Chemical Engineers
• Subjects: Chemical engineers; Computer aided design; computer-aided molecular design; Correlation analysis; Diels-Alder reaction; Diels-Alder reactions; Experiments; Kinetics; Mathematical models; Optimization; process design; process optimization; Quantum chemistry; Quantum theory; Reaction kinetics; Regression analysis; solvent design; Solvents
• ISSN: 0001-1541; 1547-5905
• DOI: 10.1002/aic.14630

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. © 2014 American Institute of Chemical Engineers AIChE J, 61: 147–158, 2015