Predicting Polymer Properties via a Coupled Kinetic, Stochastic and Rheological Modeling Approach from Reaction Conditions,Macromolecular Reaction Engineering

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Predicting Polymer Properties via a Coupled Kinetic, Stochastic and Rheological Modeling Approach from Reaction Conditions
Macromolecular Reaction Engineering ( IF 1.8 ) Pub Date : 2021-09-08 , DOI: 10.1002/mren.202100027
Kristina M. Zentel ₁ , Markus Busch ₁

Affiliation

A three-step multiscale modeling approach to predict and thus control polymer properties, such as flow behavior and linear as well as non-linear rheology, based on polymerization conditions, is developed and applied for long-chain branched low-density polyethylene (LDPE). The approach consists of i) a deterministic kinetic model for the description of conversion and average polymer characteristics, ii) a hybrid stochastic Monte Carlo model for the description of the polymeric microstructure, and iii) a rheology model for the evaluation of polymer melt flow properties. The modeling approach is validated via high-pressure miniplant LDPE samples with a special focus on long-chain branching. In the next step, the modeling approach can be successfully transferred to a tubular reactor of industrial scale. Due to its universality the approach opens up possible applications for other polymer and also copolymer systems.

中文翻译：

从反应条件通过耦合动力学、随机和流变建模方法预测聚合物性质

基于聚合条件，开发并应用于长链支化低密度聚乙烯 (LDPE) 的三步多尺度建模方法，用于预测和控制聚合物特性，例如流动行为和线性以及非线性流变学. 该方法包括 i) 用于描述转化率和平均聚合物特性的确定性动力学模型，ii) 用于描述聚合物微观结构的混合随机 Monte Carlo 模型，以及 iii) 用于评估聚合物熔体流动性能的流变模型. 该建模方法通过高压小型 LDPE 样品进行验证，特别关注长链支化。在下一步中，建模方法可以成功地转移到工业规模的管式反应器中。

更新日期：2021-09-08

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