Parameter Estimation and Kinetic Monte Carlo Simulation of Styrene andn-Butyl Acrylate Copolymerization through ATRP

Abstract

Controlled polymerization causes the final product to have predictable properties, allowing it to have a more diverse application, in turn, increasing its added value. In the present work, a dynamic Monte Carlo (MC) model is used to describe the copolymerization of styrene and n-butyl acrylate through atom transfer radical polymerization (ATRP). A further investigation was performed to estimate the values of kinetic constants with no explicit value reported in the literature using particle swarm optimization (PSO). The model had excellent performance when compared with the experimental data from the literature. The model also provided access to the molecular weight and chemical composition distributions and the polymer microstructures. The results show that the propagation and termination constants’ difference affected the polymer structure directly and significantly impacted the distribution curves’ broadening. The developed model might be used in the future for monitoring and controlling the average molecular weights and the molecular weight distributions in the chemical process industry.