Numerical simulation of the thermal decomposition of tert-butyl peroxyacetate in adiabatic tests

Adiabatic calorimeters (ARCs) are critical in thermal analysis and thermal hazard assessment. As testing equipment continually improves, analyzing changes in physical fields in sample pools during thermal decomposition reactions is increasingly essential. Therefore, this study analyzed the thermal decomposition of tert-butyl peroxyacetate (TBPA). On the basis of the computational fluid dynamics (CFD) numerical simulation method and the kinetic model of TBPA thermal decomposition, a full-scale model of an adiabatic reactor for the thermal decomposition of TBPA was constructed. The temperature rise curve obtained after monitoring the temperature of the system during thermal decomposition was compared with that obtained during the experiment; thus, the rationality of the CFD model was verified. Accordingly, the temperature field, temperature rate, and velocity field in the reactor were analyzed. The temperature distribution of the system was relatively uniform during thermal decomposition under completely adiabatic conditions, resulting in an effectively nonexistent temperature gradient. At the same time, the self-heat rate (dT/dt) of the system in the process of thermal decomposition was analyzed. It was found that self-heat rate (dT/dt) of the system in the full sensing state was much larger than that in the experimental process, maximum self-heat rate ((dT/dt)(max)) reaching 15 degrees C/min, while in the experimental process was only 1.074 degrees C/min. (C) 2021 Institution of Chemical Engineers. Published by Elsevier B.V. All rights reserved.

Automated summary

This study analyzed the thermal decomposition of tert-butyl peroxyacetate (TBPA) in an adiabatic reactor using computational fluid dynamics (CFD) numerical simulation method. The results showed that under completely adiabatic conditions, the temperature distribution in the reactor was relatively uniform and the temperature gradient was effectively nonexistent. Additionally, the self-heat rate of the system during thermal decomposition was significantly higher in the full sensing state compared to the experimental process.