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Integrated solvent and process design exemplified for a Diels–Alder reaction
Author(s) -
Zhou Teng,
McBride Kevin,
Zhang Xiang,
Qi Zhiwen,
Sundmacher Kai
Publication year - 2015
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.14630
Subject(s) - solvent , diels–alder reaction , solvent effects , process (computing) , chemistry , computational chemistry , kinetic energy , unifac , process design , thermodynamics , organic chemistry , process engineering , computer science , catalysis , physics , activity coefficient , engineering , process integration , aqueous solution , quantum mechanics , operating system
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