Lattice-Cluster-Theory-Informed Cross-Fractionation Chromatography Revealing Degree of Crystallinity of Single Macromolecular Species,ACS Macro Letters

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Lattice-Cluster-Theory-Informed Cross-Fractionation Chromatography Revealing Degree of Crystallinity of Single Macromolecular Species
ACS Macro Letters ( IF 5.1 ) Pub Date : 2024-07-30 , DOI: 10.1021/acsmacrolett.4c00288
Zengxuan Fan ₁ , Jana Zimmermann ₁ , Lucio Colombi Ciacchi ₂ , Michael Fischlschweiger ₁

Affiliation

The relationship between macromolecular architecture and crystallization properties is a relevant research topic in polymer science and technology. The average degree of crystallinity of disperse polymers is a well-studied quantity and is accessible by various experimental methods. However, how the different macromolecular species contribute to the degree of crystallinity and, in particular, the relationship between a certain macromolecular architecture and the degree of crystallinity are not accessible today, neither experimentally nor theoretically. Therefore, in this work, a lattice cluster theory (LCT)-informed cross-fractionation chromatography (CFC) approach is developed to access the degree of crystallinity of single and nonlinear macromolecular species crystallizing from solution. The method entangles high-throughput experimental data from CFC with the LCT for semicrystalline polymers to predict the degree of crystallinity of polymer species with different molecular weights and branching. The approach is applied to a linear low-density polyethylene (ethylene/1-octene copolymer) and a high-density polyethylene, which have specific and different bivariate distributions. The degree of crystallinity of individual macromolecular species of these polymer samples is calculated, and the predicted average degree of crystallinity is compared with experimental measurements, thus successfully validating the approach. Furthermore, the average segment length between branches is introduced as a characteristic molecular feature of branched polyethylene, and its relationship with the degree of crystallinity of certain species is established.

中文翻译：

晶格簇理论指导的交叉分级色谱法揭示单一大分子物质的结晶度

大分子结构与结晶性能之间的关系是高分子科学与技术的相关研究课题。分散聚合物的平均结晶度是一个经过充分研究的量，并且可以通过各种实验方法获得。然而，不同的大分子种类如何影响结晶度，特别是某种大分子结构与结晶度之间的关系，无论是在实验上还是在理论上，目前都无法得知。因此，在这项工作中，开发了一种基于晶格簇理论（LCT）的交叉分级色谱（CFC）方法来获取从溶液中结晶的单一和非线性大分子物质的结晶度。该方法将来自 CFC 的高通量实验数据与半结晶聚合物的 LCT 相结合，以预测具有不同分子量和支化的聚合物种类的结晶度。该方法适用于线性低密度聚乙烯（乙烯/1-辛烯共聚物）和高密度聚乙烯，它们具有特定且不同的二元分布。计算了这些聚合物样品的各个大分子种类的结晶度，并将预测的平均结晶度与实验测量值进行了比较，从而成功地验证了该方法。此外，引入支链之间的平均链段长度作为支化聚乙烯的特征性分子特征，并建立了其与某些物种的结晶度的关系。

更新日期：2024-07-30

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