Thermal risk evaluation in the preparation of epichlorohydrin: A combination of experimental testing and computational simulation

Abstract The production of epichlorohydrin (ECH) is of great importance in the chemical industry, but due to the exothermic reaction in its production and the instability of ECH itself, it is potentially thermally hazardous during the synthesis process. This study used a synergistic approach using both simulation and experimental methods to optimize the production process. The findings indicate that an initial temperature of 40°C and a sodium hydroxide concentration of 3 mol/L yield optimal results with minimal thermal risk. Furthermore, the risk level associated with ECH production was categorized as “low risk,” as per differential scanning calorimetry and accelerating rate calorimetry test results. These calorimetric results show that under the optimized condition obtained from the simulation, the likelihood of thermal accidents can be substantially mitigated. Additionally, calorimetric data analysis was conducted for both the ECH and ECH‐NaOH systems, which is recommended to reduce the risk through process optimization. Kinetic calculations further elucidated the mechanisms underlying thermal runaway reactions.