Assessment of Compositional Heterogeneity of Butadiene-Styrene Copolymerization Products Using Simulation Methods

Abstract

A mathematical approach to assessing the compositional heterogeneity of copolymerization products, arising due to different reactivity of the monomers involved in the formation of macromolecules, is proposed. The simulation approach is based on the idea of ​​organizing a series of numerous computational experiments aimed at reproducing the structure of the resulting copolymer. Continuous processing of the generated data and their subsequent analysis, including digital fractionation of macromolecules, allows us to construct size-composition distribution curves for different monomer ratios in the copolymer. This approach was tested for the continuous process of butadiene-styrene copolymerization in a reactor battery. The resulting size-composition distribution curves are a superposition of the distributions formed in each reactor. The calculation results showed that the resulting product is heterogeneous in composition, and the proportion of copolymers whose composition is closest to the average is maximum.