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An Efficient Monte Carlo Representation of Semi-Batch Starved-Feed Acrylate-Methacrylate Multicomponent Radical Polymerization
Macromolecular Reaction Engineering ( IF 1.8 ) Pub Date : 2021-09-01 , DOI: 10.1002/mren.202100030 Amin Nasresfahani 1 , Robin A. Hutchinson 1
Macromolecular Reaction Engineering ( IF 1.8 ) Pub Date : 2021-09-01 , DOI: 10.1002/mren.202100030 Amin Nasresfahani 1 , Robin A. Hutchinson 1
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The introduction of functional groups through radical copolymerization under starved-feed conditions is a cost-effective means to produce acrylate resins for coatings applications. The semi-batch recipes often include a large fraction of nonfunctional acrylates and methacrylates, with a low percentage of functional comonomer added to become statistically distributed within the chains. A previous kinetic Monte Carlo representation is extended to efficiently consider multicomponent recipes consisting of both functional and nonfunctional acrylate (or methacrylate) components by taking advantage of the family type behavior of polymerization mechanisms and rate coefficients. The extended model is used to simulate the semi-batch production of a terpolymer consisting of 2-hydroxyethyl acrylate (HEA), butyl acrylate, and butyl methacrylate, examining the impact of recipe formulation as well as HEA preloading on the distribution of HEA units within the polymer chain sequences. The preload strategy does not provide significant improvement, as the most important factor for minimizing the amount of nonfunctional chains produced is to maintain constant copolymer composition and polymer molecular weight throughout the course of the entire reaction.
中文翻译：
半批量饥饿进料丙烯酸酯-甲基丙烯酸酯多组分自由基聚合的有效蒙特卡罗表示
在进料不足的条件下通过自由基共聚引入官能团是生产用于涂料应用的丙烯酸酯树脂的一种经济有效的方法。半批量配方通常包括大部分非官能丙烯酸酯和甲基丙烯酸酯，添加低百分比的官能共聚单体以在链中统计分布。通过利用聚合机制和速率系数的族类型行为，将先前的动力学蒙特卡罗表示扩展到有效地考虑由功能性和非功能性丙烯酸酯（或甲基丙烯酸酯）组分组成的多组分配方。扩展模型用于模拟由丙烯酸 2-羟乙酯 (HEA)、丙烯酸丁酯和甲基丙烯酸丁酯组成的三元共聚物的半批量生产，检查配方配方以及 HEA 预加载对聚合物链序列中 HEA 单元分布的影响。预加载策略并没有提供显着的改进，因为最大限度地减少产生的非功能链数量的最重要因素是在整个反应过程中保持恒定的共聚物组成和聚合物分子量。
更新日期：2021-09-01
中文翻译：
半批量饥饿进料丙烯酸酯-甲基丙烯酸酯多组分自由基聚合的有效蒙特卡罗表示
在进料不足的条件下通过自由基共聚引入官能团是生产用于涂料应用的丙烯酸酯树脂的一种经济有效的方法。半批量配方通常包括大部分非官能丙烯酸酯和甲基丙烯酸酯，添加低百分比的官能共聚单体以在链中统计分布。通过利用聚合机制和速率系数的族类型行为，将先前的动力学蒙特卡罗表示扩展到有效地考虑由功能性和非功能性丙烯酸酯（或甲基丙烯酸酯）组分组成的多组分配方。扩展模型用于模拟由丙烯酸 2-羟乙酯 (HEA)、丙烯酸丁酯和甲基丙烯酸丁酯组成的三元共聚物的半批量生产，检查配方配方以及 HEA 预加载对聚合物链序列中 HEA 单元分布的影响。预加载策略并没有提供显着的改进，因为最大限度地减少产生的非功能链数量的最重要因素是在整个反应过程中保持恒定的共聚物组成和聚合物分子量。
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