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

Zentel, Kristina M. ; Busch, Markus (2022)
Predicting Polymer Properties via a Coupled Kinetic, Stochastic and Rheological Modeling Approach from Reaction Conditions.
In: Macromolecular Reaction Engineering, 2022, 16 (1)
doi: 10.26083/tuprints-00021542
Article, Secondary publication, Publisher's Version

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Item Type: Article
Type of entry: Secondary publication
Title: Predicting Polymer Properties via a Coupled Kinetic, Stochastic and Rheological Modeling Approach from Reaction Conditions
Language: English
Date: 24 June 2022
Place of Publication: Darmstadt
Year of primary publication: 2022
Publisher: Wiley-VCH
Journal or Publication Title: Macromolecular Reaction Engineering
Volume of the journal: 16
Issue Number: 1
Collation: 16 Seiten
DOI: 10.26083/tuprints-00021542
Corresponding Links:
Origin: Secondary publication DeepGreen
Abstract:

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.

Uncontrolled Keywords: low‐density polyethylene, multiscale modeling, rheology, structure–property relationships
Status: Publisher's Version
URN: urn:nbn:de:tuda-tuprints-215429
Classification DDC: 500 Science and mathematics > 540 Chemistry
Divisions: 07 Department of Chemistry > Ernst-Berl-Institut > Fachgebiet Technische Chemie > Technische Chemie III
Date Deposited: 24 Jun 2022 13:10
Last Modified: 14 Nov 2023 19:04
SWORD Depositor: Deep Green
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/21542
PPN: 499656911
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