Using Probability Models to Design the Microstructure of Linear Olefin Block Copolymers

IF 5.1 1区化学 Q1 POLYMER SCIENCE Macromolecules Pub Date : 2024-06-17 DOI:10.1021/acs.macromol.3c02262

Tamaned Chayrattanaroj, Siripon Anantawaraskul* and João B. P. Soares,

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Abstract

Olefin block copolymers (OBCs)─a new type of linear thermoplastic ethylene/1-olefin elastomer─are made via chain-shuttling polymerization using two catalysts with different reactivity ratios and a chain-shuttling agent. The microstructure of the OBCs has been analyzed using standard characterization techniques, but these methods cannot reveal the details of their molecular architectures, such as the distribution of the number of blocks in the polymer population; these finer microstructural features fall in the realm of mathematical models. In this article, we developed probability model equations to describe the microstructure of the OBCs and validated our solutions with Monte Carlo simulations. These new equations describe the distributions of molecular weight, chemical composition, number and length of blocks in OBCs made in a continuous stirred-tank reactor operated at steady-state conditions. We also developed a new method to predict the multimodality of the chemical composition distribution of OBCs (which can be experimentally measured) to assist in the design of new OBC materials.

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使用概率模型设计线性烯烃嵌段共聚物的微观结构

烯烃嵌段共聚物（OBC）--一种新型线性热塑性乙烯/1-烯烃弹性体--是利用两种具有不同反应活性比的催化剂和一种缩链剂，通过缩链聚合反应制成的。我们使用标准表征技术分析了 OBC 的微观结构，但这些方法无法揭示其分子结构的细节，例如聚合物群体中嵌段数量的分布；这些更精细的微观结构特征属于数学模型的范畴。在本文中，我们建立了概率模型方程来描述 OBC 的微观结构，并通过蒙特卡罗模拟验证了我们的解决方案。这些新方程描述了在稳态条件下连续搅拌罐反应器中制造的 OBC 中分子量、化学成分、块数和长度的分布情况。我们还开发了一种新方法来预测 OBC 化学成分分布的多模态性（可通过实验测量），以帮助设计新型 OBC 材料。

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来源期刊

Macromolecules 工程技术-高分子科学

CiteScore

9.30

自引率

16.40%

发文量

942

审稿时长

2 months

期刊介绍： Macromolecules publishes original, fundamental, and impactful research on all aspects of polymer science. Topics of interest include synthesis (e.g., controlled polymerizations, polymerization catalysis, post polymerization modification, new monomer structures and polymer architectures, and polymerization mechanisms/kinetics analysis); phase behavior, thermodynamics, dynamic, and ordering/disordering phenomena (e.g., self-assembly, gelation, crystallization, solution/melt/solid-state characteristics); structure and properties (e.g., mechanical and rheological properties, surface/interfacial characteristics, electronic and transport properties); new state of the art characterization (e.g., spectroscopy, scattering, microscopy, rheology), simulation (e.g., Monte Carlo, molecular dynamics, multi-scale/coarse-grained modeling), and theoretical methods. Renewable/sustainable polymers, polymer networks, responsive polymers, electro-, magneto- and opto-active macromolecules, inorganic polymers, charge-transporting polymers (ion-containing, semiconducting, and conducting), nanostructured polymers, and polymer composites are also of interest. Typical papers published in Macromolecules showcase important and innovative concepts, experimental methods/observations, and theoretical/computational approaches that demonstrate a fundamental advance in the understanding of polymers.