Thermal Decomposition and Explosion Characteristics of Benzoyl Peroxide: An Experimental and Kinetic Modeling Study

Benzoyl peroxide (BPO), commonly used in industry, with highly susceptible to thermal decomposition and explosion. It is essential to understand its explosive properties and to develop a comprehensive chemical kinetic model. This work investigates the thermal decomposition and explosion characteristics and analyze the explosion products. A kinetics model for BPO was developed using quantum chemistry methods. By integrating reaction kinetics and thermodynamic mechanisms from the Reaction Mechanism Generator (RMG) and ReaxFF molecular dynamics simulation, the kinetic mechanism of small molecules was introduced, optimizing the BPO reaction kinetic model. This analysis revealed additional pathways and changes in reaction intermediates. The kinetic model accurately predicts BPO explosion behavior when compared with experimental results for various BPO concentrations.