The kinetics modeling and reactor simulation of propylene chlorination reaction process

Abstract

The kinetics experiments of fast reaction process of propylene chlorination at low temperature (30–90°C) and high temperature (420–480°C) are respectively conducted, and the corresponding reaction mechanisms and kinetics models are proposed. The radical mechanism at high temperature and the molecular mechanism at low temperature are found to be most likely with the experimental results. Specifically, the kinetics model, firstly considering the reversible reaction step of forming C3H6Cl· and direct hydrogen abstraction of forming C3H5·, shows better agreement with the experimental data. Furthermore, the critical reaction temperature Tcritical is firstly proposed to determine the dominant reaction mechanism in different conditions, and correspondingly the combination method of the high‐temperature and low‐temperature kinetics models has been adopted for tubular reactor simulation, which can reasonably reflect the influence of wide variation range of temperature in the reactor and guide the industrial reactor design in the further work.

Continuous Synthesis of 5-Oxohexanenitrile in a Microreactor: From Kinetic Study to Reactor Modeling

“…Moreover, the reaction kinetics under operating conditions close to the industrial process for the addition of AC to AN has not been reported up to now. Such a kinetics study is of great significance for better understanding the reaction mechanisms and designing industrial reactors. − Coupling the reaction kinetics with a suitable reactor model is beneficial to reducing repetitive workload and improving process control. The application of the reactor model for reaction characteristics research and process parameter optimization has been widely reported in the literature. − …”