Influence of thermal runaway in styrene-acrylonitrile bulk copolymerization revealed by computational fluid dynamics modeling

The computational fluid dynamics (CFD) and kinetic-based moment methods coupled approach is adopted to simulate the bulk copolymerization of styrene-acrylonitrile (SAN) in a stirred tank reactor. Numerical simulations are carried out to investigate the impacts of impeller speed, monomer ratio, initiator ratio, and initial reaction temperature on the copolymerization process and product properties. Particularly, the Chaos theory is selected as a criterion for evaluating the occurrence of the thermal runaway. The Flory's and Stockmayer's distributions are employed to calculate chain length distribution and copolymer composition distribution of copolymer. The simulation results highlight that the appearance of thermal runaway can be postponed by properly increasing the rotation speed, decreasing the initiator loadings, initial acrylonitrile contents and initial reactor temperature. Furthermore, significant differences exist in the product properties that predicted by the ideal and non-ideal models, which demonstrates that the temperature heterogeneity plays a crucial role in SAN copolymerization. This study could offer references for the safe operation and design of polymerization processes.

Automated summary

The computational fluid dynamics (CFD) and kinetic-based moment methods are used to simulate the bulk copolymerization of styrene-acrylonitrile (SAN) in a stirred tank reactor. The study investigates the effects of reaction conditions on the copolymerization process and product properties, finding that adjusting speed, initiator loadings, monomer ratio, and initial temperature can delay thermal runaway. Temperature heterogeneity is crucial in SAN copolymerization and differences exist between ideal and non-ideal models in predicting product properties.