Accurate and Scalable Prediction of a Fast and Highly Exothermic Nonlinear Reaction System: Reaction Development Using Coupled Simulation of a Mechanism-Oriented Kinetic Model and a Customized Heat Removal Model

A precise reaction prediction method by coupled simulations of a reaction kinetic model and a heat removal model is demonstrated, incorporating the development of the selective monobenzylation of unprotected aniline as a model reaction. To enhance the accuracy of the technique, the extrapolatable kinetic model is built based on a detailed understanding of the reaction mechanism of a nonlinear reaction system including equilibria before the rate-determining step (rds), and the heat removal model is carefully adjusted for small reaction vessels by combining the heat transfer coefficient and the heat inertia caused by the reactor system setup. The simulation showed high accuracy prediction in temperature trend within ± 2 K to experimentally measured values as well as for chemical yield of the reaction. This systematic approach will lead to useful methodology to evaluate the accuracy of coupled process simulations involving reaction models and also runaway risk prior to scale-up, especially for fast and highly exothermic reactions that raise safety concerns in industrial chemistry.