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
|
Text
MATS_MATS202000047.pdf Copyright Information: CC BY-NC-ND 4.0 International - Creative Commons, Attribution NonCommercial, NoDerivs. Download (5MB) | Preview |
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 |
Export: |
View Item |