期刊
AICHE JOURNAL
卷 61, 期 1, 页码 147-158出版社
WILEY
DOI: 10.1002/aic.14630
关键词
computer-aided molecular design; solvent design; process design; process optimization; Diels-Alder reaction
资金
- Deutsche Forschungsgemeinschaft (DFG)
- Max Planck Research School (IMPRS) in Magdeburg/Germany
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
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