Model-Assisted Optimization of RAFT Polymerization in Micro-Scale Reactors—A Fast Screening Approach,Macromolecular Reaction Engineering

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Model-Assisted Optimization of RAFT Polymerization in Micro-Scale Reactors—A Fast Screening Approach
Macromolecular Reaction Engineering ( IF 1.8 ) Pub Date : 2021-01-26 , DOI: 10.1002/mren.202000058
Felix Kandelhard ₁ , Karina Schuldt ₁ , Juliane Schymura ₁ , Prokopios Georgopanos ₁ , Volker Abetz _{1,

2}

Affiliation

In this work, the combination of different modeling approaches with in-line proton nuclear magnetic resonance (¹H-NMR) spectroscopy is used to assist the transfer of a reversible addition-fragmentation chain transfer (RAFT) polymerization of methyl methacrylate to a micro-scale reactor. This approach is then applied to find the optimal process parameters like temperature or residence time as well as the best composition of the reaction mixture in order to optimize the conversion and molecular characteristics of the synthesized polymer. A kinetic model based on ordinary differential equations implemented in the program Predici is first validated based on experimental data of reactions performed at various temperatures. Further on, two glass chip reactors and a coil reactor are used and combined in different ways to investigate the influence of the reactor geometry on the polymerization process. This optimization step is assisted by multiphysics modeling that focuses on the heat transfer properties of specific areas inside the reactors. This experimental setup is used successfully to carry out a stationary polymerization. This study shows that instationary experiments in a micro-fluidic reactor system equipped with in-line analytics allow for the fast development of a kinetic model for RAFT polymerizations.

中文翻译：

微型反应器中 RAFT 聚合的模型辅助优化——一种快速筛选方法

在这项工作中，不同建模方法的组合与在线质子核磁共振 ( ¹H-NMR) 光谱用于协助将甲基丙烯酸甲酯的可逆加成-断裂链转移 (RAFT) 聚合转移到微型反应器中。然后应用这种方法来寻找最佳工艺参数，如温度或停留时间以及反应混合物的最佳组成，以优化合成聚合物的转化率和分子特性。基于在程序 Predici 中实现的常微分方程的动力学模型首先根据在不同温度下进行的反应的实验数据进行验证。此外，使用两个玻璃碎片反应器和一个盘管反应器并以不同方式组合，以研究反应器几何形状对聚合过程的影响。该优化步骤由多物理场建模辅助，该建模侧重于反应堆内特定区域的传热特性。该实验装置成功地用于进行固定聚合。这项研究表明，在配备在线分析的微流体反应器系统中进行的固定实验可以快速开发 RAFT 聚合的动力学模型。

更新日期：2021-01-26

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