Open AccessApplication of computer simulation by the Monte Carlo method to the study of compositional heterogeneity of the product of copolymerization
Author(s) -
Т. А. Михайлова,
Светлана Мустафина,
Vladimir Mikhailov,
S. L. Podvalny
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1479/1/012073
Subject(s) - copolymer , monte carlo method , process (computing) , cascade , computer science , monomer , macromolecule , kinetic monte carlo , materials science , chemistry , statistical physics , polymer , mathematics , chromatography , physics , organic chemistry , statistics , biochemistry , operating system
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.