Thermal risk modeling and safety optimization of an arylamine diazo reaction based on PLS algorithm

Abstract

In this study, a multi-factor reaction thermal risk model and a safety optimization method based on partial least squares (PLS) method were proposed. First, orthogonal experiments of key influencing factors were designed to obtain the correlation data between influencing factors and characteristic indicators of thermal risk. Then, the PLS method was employed to establish the reaction thermal risk model between them. Finally, this model was utilized to predict the worst-case scenario and optimize the permissible scope of influencing factors. The proposed method was applied to an arylamine diazo reaction as a representative example. The influencing factors included sulfuric acid concentration and diazonium salt concentration, while the characteristic indicator of thermal risk was the initiation temperature of adiabatic induction period of x hours (TDx). Setting TD24 > 30 °C, TD8 > 35 °C, TD4 > 40 °C, and TD1 > 45 °C as constraints, the optimal result was sulfuric acid concentration ≥ 72.8% and diazonium salt concentration ≤ 41.2%. Moreover, if 5% industrial deviation was tolerated, the optimal result was sulfuric acid concentration ≥ 76.2% and diazonium salt concentration ≤ 38.2%.