Application of computer simulation by the Monte Carlo method to the study of compositional heterogeneity of the product of copolymerization

Abstract

© 2020 Published under licence by IOP Publishing Ltd. The article presents the results of a study of the process of copolymerization in an industrial environment gathered by the software developed by the authors. The software is based on the modeling of the copolymerization process by the Monte Carlo method. The core algorithm is the simulation of the growth of each macromolecule of the resulting copolymer and tracking processes occurring with it. At the same time, we took into account that the industrial copolymerization process is carried out continuously in a cascade of reactors, which is reflected in the use of the residence time distribution of particles in the algorithm. The developed model makes it possible to calculate the molecular weight distribution, to construct the compositional distribution of macromolecules depending on the proportion of monomers, the distribution of macromolecules in size and composition for various variants of the ratio of monomers, as demonstrated by the results of computational experiments on modeling the process of copolymerization of butadiene with styrene in a cascade of reactors.