A kinetic study on the mathematical modeling of polymerization rate and molar mass development in the ring opening bulk polymerization (ROP) of lactones under microwave irradiation (MI), for the production of biodegradable green polymers used in the biomedical sector, is presented. Two modeling approaches, one based on calculation of average properties using a self-developed code based on the method of moments, and the other one providing calculation of full molar mass distributions with the aid of the Predici software are contrasted. The observed enhancement on polymerization rate under MI is captured well by using a non-thermal microwave effect modeling approach, namely, a microwave-enhanced propagation model. The proposed approach is validated with available experimental data for ROP of ε-caprolactone, a monomer which can be obtained from biomasses, using benzyl alcohol (BzOH) and stannous octoate (SnOc)₂ as initiator and catalyst, respectively, at 150 °C. Seven case studies are analyzed, including ROPs carried out under both conventional heating (CH) and MI. The effect of initiator and alcohol initial concentrations on polymerization rate and molar mass distributions is analyzed. The advantages of using MI in ROP are assessed.

中文翻译：

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微波辐照下内酯开环聚合的动力学模型

介绍了在微波辐射 (MI) 下内酯的开环本体聚合 (ROP) 中聚合速率和摩尔质量发展的数学模型的动力学研究，用于生产用于生物医学领域的可生物降解的绿色聚合物。对比了两种建模方法，一种是使用基于矩方法的自行开发的代码计算平均性质，另一种是借助 Predici 软件提供全摩尔质量分布的计算。通过使用非热微波效应建模方法，即微波增强传播模型，可以很好地捕获在 MI 下观察到的聚合速率增强。所提出的方法通过可用的 ROP ε实验数据进行了验证-己内酯，一种可以从生物质中获得的单体，分别使用苯甲醇 (BzOH) 和辛酸亚锡 (SnOc) ₂作为引发剂和催化剂，在 150 °C 下。分析了七个案例研究，包括在传统加热 (CH) 和 MI 下进行的 ROP。分析了引发剂和醇初始浓度对聚合速率和摩尔质量分布的影响。评估了在 ROP 中使用 MI 的优势。