Macroscopic mechanistic modeling and optimization of a self-initiated high-temperature polymerization reactor

This paper presents a macroscopic mechanistic mathematical modeling and optimization study of a batch polymerization reactor in which self-initiated free-radical polymerization of n-butyl acrylate at 140 and 160°C takes place. The model is obtained using a comprehensive free-radical polymerization reaction mechanism. The rate constant of the monomer self-initiation is estimated from monomer conversion measurements. The model is validated using a different set of conversion measurements. The validation results show that the macroscopic mechanistic model is accurate enough for optimization of the self-initiated polymerization reactor to produce high quality acrylic resins. The model is then used to calculate an optimal batch-reactor temperature profile that yields an end-batch polymer product with desired properties (conversion and number-average molecular weight).