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Using a Multiscale Modeling Approach to Correlate Reaction Conditions with Polymer Microstructure and Rheology

Zentel, Kristina M. ; Degenkolb, Jonas ; Busch, Markus (2024)
Using a Multiscale Modeling Approach to Correlate Reaction Conditions with Polymer Microstructure and Rheology.
In: Macromolecular Theory and Simulations, 2021, 30 (1)
doi: 10.26083/tuprints-00017774
Article, Secondary publication, Publisher's Version

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Item Type: Article
Type of entry: Secondary publication
Title: Using a Multiscale Modeling Approach to Correlate Reaction Conditions with Polymer Microstructure and Rheology
Language: English
Date: 5 January 2024
Place of Publication: Darmstadt
Year of primary publication: 2021
Place of primary publication: Weinheim
Publisher: Wiley-VCH
Journal or Publication Title: Macromolecular Theory and Simulations
Volume of the journal: 30
Issue Number: 1
Collation: 15 Seiten
DOI: 10.26083/tuprints-00017774
Corresponding Links:
Origin: Secondary publication DeepGreen
Abstract:

Reaction conditions have a huge impact on the resulting polymer properties, but capturing this requires understanding the correlation of the underlying kinetics, the polymer architecture, and polymer flow behavior. Long‐chain branched polymers created randomly by free‐radical polymerization, such as low‐density polyethylene (LDPE), show complex rheological behavior and are thus interesting in this context. A study applying a multiscale modeling approach is used to simulate varying reaction conditions and predict the structure of the resulting LDPE polymer and its flow properties. A significant effect on the molecular weight distribution, but also the viscosity and extensional flow behavior can be predicted. Higher conversions, for example, lead to broader molecular weight distributions, increased long‐chain branching degrees, and a higher branching complexity. Consequently, also higher viscosities and increased strain hardening are observed in extension. Additionally, miniplant experiments are performed to resemble the simulations and compare the results. The accordance of predictions and analytical results are very good and validate the model over a wide range of reaction conditions.

Uncontrolled Keywords: long‐chain branching, low‐density polyethylene, multiscale modeling, structure‐property relationships
Identification Number: 2000047
Status: Publisher's Version
URN: urn:nbn:de:tuda-tuprints-177749
Classification DDC: 500 Science and mathematics > 540 Chemistry
600 Technology, medicine, applied sciences > 660 Chemical engineering
Divisions: 07 Department of Chemistry > Ernst-Berl-Institut > Fachgebiet Technische Chemie
Date Deposited: 05 Jan 2024 13:57
Last Modified: 10 Jan 2024 07:11
SWORD Depositor: Deep Green
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/17774
PPN: 514550244
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