The kinetics modeling and reactor simulation of propylene chlorination reaction process

Abstract

AbstractThe 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.