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

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.