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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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