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
Artikel, Zweitveröffentlichung, Verlagsversion
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Kurzbeschreibung (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.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2024 |
| Autor(en): | Zentel, Kristina M. ; Degenkolb, Jonas ; Busch, Markus |
| Art des Eintrags: | Zweitveröffentlichung |
| Titel: | Using a Multiscale Modeling Approach to Correlate Reaction Conditions with Polymer Microstructure and Rheology |
| Sprache: | Englisch |
| Publikationsjahr: | 5 Januar 2024 |
| Ort: | Darmstadt |
| Publikationsdatum der Erstveröffentlichung: | 2021 |
| Ort der Erstveröffentlichung: | Weinheim |
| Verlag: | Wiley-VCH |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Macromolecular Theory and Simulations |
| Jahrgang/Volume einer Zeitschrift: | 30 |
| (Heft-)Nummer: | 1 |
| Kollation: | 15 Seiten |
| DOI: | 10.26083/tuprints-00017774 |
| URL / URN: | https://tuprints.ulb.tu-darmstadt.de/17774 |
| Zugehörige Links: | |
| Herkunft: | Zweitveröffentlichung DeepGreen |
| Kurzbeschreibung (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. |
| Freie Schlagworte: | long‐chain branching, low‐density polyethylene, multiscale modeling, structure‐property relationships |
| ID-Nummer: | 2000047 |
| Status: | Verlagsversion |
| URN: | urn:nbn:de:tuda-tuprints-177749 |
| Sachgruppe der Dewey Dezimalklassifikatin (DDC): | 500 Naturwissenschaften und Mathematik > 540 Chemie 600 Technik, Medizin, angewandte Wissenschaften > 660 Technische Chemie |
| Fachbereich(e)/-gebiet(e): | 07 Fachbereich Chemie 07 Fachbereich Chemie > Ernst-Berl-Institut > Fachgebiet Technische Chemie |
| Hinterlegungsdatum: | 05 Jan 2024 13:57 |
| Letzte Änderung: | 08 Jan 2024 07:53 |
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| Suche nach Titel in: | TUfind oder in Google |
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