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Investigation of Crystallization and Relaxation Effects in Coarse-Grained Polyethylene Systems after Uniaxial Stretching

In this study, we investigate the thermo-mechanical relaxation and crystallization behavior of polyethylene using mesoscale molecular dynamics simulations. Our models specifically mimic constraints that occur in real-life polymer processing: After strong uniaxial stretching of the melt, we quench an...

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Detalles Bibliográficos
Autores principales: Grommes, Dirk, Schenk, Martin R., Bruch, Olaf, Reith, Dirk
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8703326/
https://www.ncbi.nlm.nih.gov/pubmed/34961016
http://dx.doi.org/10.3390/polym13244466
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author Grommes, Dirk
Schenk, Martin R.
Bruch, Olaf
Reith, Dirk
author_facet Grommes, Dirk
Schenk, Martin R.
Bruch, Olaf
Reith, Dirk
author_sort Grommes, Dirk
collection PubMed
description In this study, we investigate the thermo-mechanical relaxation and crystallization behavior of polyethylene using mesoscale molecular dynamics simulations. Our models specifically mimic constraints that occur in real-life polymer processing: After strong uniaxial stretching of the melt, we quench and release the polymer chains at different loading conditions. These conditions allow for free or hindered shrinkage, respectively. We present the shrinkage and swelling behavior as well as the crystallization kinetics over up to 600 ns simulation time. We are able to precisely evaluate how the interplay of chain length, temperature, local entanglements and orientation of chain segments influences crystallization and relaxation behavior. From our models, we determine the temperature dependent crystallization rate of polyethylene, including crystallization onset temperature.
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spelling pubmed-87033262021-12-25 Investigation of Crystallization and Relaxation Effects in Coarse-Grained Polyethylene Systems after Uniaxial Stretching Grommes, Dirk Schenk, Martin R. Bruch, Olaf Reith, Dirk Polymers (Basel) Article In this study, we investigate the thermo-mechanical relaxation and crystallization behavior of polyethylene using mesoscale molecular dynamics simulations. Our models specifically mimic constraints that occur in real-life polymer processing: After strong uniaxial stretching of the melt, we quench and release the polymer chains at different loading conditions. These conditions allow for free or hindered shrinkage, respectively. We present the shrinkage and swelling behavior as well as the crystallization kinetics over up to 600 ns simulation time. We are able to precisely evaluate how the interplay of chain length, temperature, local entanglements and orientation of chain segments influences crystallization and relaxation behavior. From our models, we determine the temperature dependent crystallization rate of polyethylene, including crystallization onset temperature. MDPI 2021-12-20 /pmc/articles/PMC8703326/ /pubmed/34961016 http://dx.doi.org/10.3390/polym13244466 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Grommes, Dirk
Schenk, Martin R.
Bruch, Olaf
Reith, Dirk
Investigation of Crystallization and Relaxation Effects in Coarse-Grained Polyethylene Systems after Uniaxial Stretching
title Investigation of Crystallization and Relaxation Effects in Coarse-Grained Polyethylene Systems after Uniaxial Stretching
title_full Investigation of Crystallization and Relaxation Effects in Coarse-Grained Polyethylene Systems after Uniaxial Stretching
title_fullStr Investigation of Crystallization and Relaxation Effects in Coarse-Grained Polyethylene Systems after Uniaxial Stretching
title_full_unstemmed Investigation of Crystallization and Relaxation Effects in Coarse-Grained Polyethylene Systems after Uniaxial Stretching
title_short Investigation of Crystallization and Relaxation Effects in Coarse-Grained Polyethylene Systems after Uniaxial Stretching
title_sort investigation of crystallization and relaxation effects in coarse-grained polyethylene systems after uniaxial stretching
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8703326/
https://www.ncbi.nlm.nih.gov/pubmed/34961016
http://dx.doi.org/10.3390/polym13244466
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