The kinetics modeling and reactor simulation of propylene chlorination reaction process

The kinetics experiments of fast reaction process of propylene chlorination at low temperature (30-90 degrees C) and high temperature (420-480 degrees 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 center dot and direct hydrogen abstraction of forming C3H5 center dot, shows better agreement with the experimental data. Furthermore, the critical reaction temperature T-critical 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.

Automated summary

In this study, kinetics experiments of the propylene chlorination fast reaction were conducted at low and high temperatures, proposing corresponding reaction mechanisms and models. It was found that radical mechanism occurs at high temperatures while molecular mechanism at low temperatures. By considering reversible reaction steps and hydrogen extraction processes, the proposed kinetics model shows good agreement with experimental data, introducing the concept of critical reaction temperature for determining dominant reaction mechanisms. The combination of high and low-temperature kinetics models in tubular reactor simulation can reflect the wide temperature variation influence and guide industrial reactor design.