Parameter Estimation and Kinetic Monte Carlo Simulation of Styrene and n-Butyl Acrylate Copolymerization through ATRP,Industrial & Engineering Chemistry Research

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Parameter Estimation and Kinetic Monte Carlo Simulation of Styrene and n-Butyl Acrylate Copolymerization through ATRP
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2021-06-01 , DOI: 10.1021/acs.iecr.1c00943
Artur S. C. Rego ₁ , Amanda L. T. Brandão ₁

Affiliation

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.

中文翻译：

苯乙烯和丙烯酸正丁酯通过ATRP共聚的参数估计和动力学蒙特卡罗模拟

受控聚合使最终产品具有可预测的特性，使其具有更多样化的应用，进而增加其附加值。在目前的工作中，动态蒙特卡罗 (MC) 模型用于描述苯乙烯和n的共聚-丙烯酸丁酯通过原子转移自由基聚合（ATRP）。使用粒子群优化 (PSO) 进行了进一步研究以估计动力学常数的值，文献中没有报告明确的值。与文献中的实验数据相比，该模型具有优异的性能。该模型还提供了对分子量和化学成分分布以及聚合物微观结构的访问。结果表明，传播常数和终止常数的差异直接影响了聚合物结构，并显着影响了分布曲线的展宽。开发的模型将来可能用于监测和控制化学加工工业中的平均分子量和分子量分布。

更新日期：2021-06-17

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