Prediction of the Oligomer Distribution after Degradation of (Co)Polymers with Inserted Break Points,Macromolecular Theory and Simulations

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Prediction of the Oligomer Distribution after Degradation of (Co)Polymers with Inserted Break Points
Macromolecular Theory and Simulations ( IF 1.8 ) Pub Date : 2021-07-29 , DOI: 10.1002/mats.202100038
Fiona Liausvia ₁ , Wendy Rusli ₂ , Alexander Herk ₂

Affiliation

Introduction of some weaker break points in otherwise all carbon backbone polymers produced via chain growth polymerizations can facilitate easy recycling and/or biodegradability. The break points are used to generate oligomers that then can be purified from additives and reconstituted into the circular polymers. In some cases, the oligomers can be biodegradable. For both purposes, predicting and controlling the oligomer length is of great importance. The authors look at chain growth polymerizations and compare the oligomer distributions obtained via Kinetic Monte Carlo (KMC) simulations by using the more easily accessible analytical solutions (AS). Before hydrolysis, the authors talk about the sequence length distribution; after hydrolysis, the resulting oligomer length distributions are dealt with. It turns out that for the targeted small oligomers, the AS approach is a fast alternative for the time-consuming KMC simulations. To account for termination to occur during long sequences being formed, a correction factor is successfully introduced. The correction is based on the average degree of polymerization. With the AS method it is then shown that applying optimal monomer addition profiles narrows down the width of the oligomer distributions, optimizes the use of the weak-bond-inserting monomers, and brings the oligomer length in the right desired range.

中文翻译：

插入断点的（共）聚合物降解后低聚物分布的预测

在通过链增长聚合产生的所有碳骨架聚合物中引入一些较弱的断裂点可以促进容易回收和/或生物降解。断裂点用于生成低聚物，然后可以将其从添加剂中纯化并重新构成圆形聚合物。在一些情况下，低聚物可以是可生物降解的。对于这两个目的，预测和控制低聚物长度非常重要。作者着眼于链增长聚合，并使用更容易获得的解析解 (AS) 比较通过动力学蒙特卡罗 (KMC) 模拟获得的低聚物分布。水解前，作者讲了序列长度分布；水解后，处理得到的低聚物长度分布。事实证明，对于目标小寡聚物，AS 方法是耗时的 KMC 模拟的快速替代方法。为了解决在形成长序列期间发生的终止，成功引入了一个校正因子。修正基于平均聚合度。使用 AS 方法，然后表明应用最佳单体添加曲线缩小了低聚物分布的宽度，优化了弱键插入单体的使用，并使低聚物长度处于正确的所需范围内。

更新日期：2021-07-29

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