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

Autor:	Dirk Grommes, Martin R. Schenk, Olaf Bruch, Dirk Reith
Přispěvatelé:	Publica
Rok vydání:	2021
Předmět:	Condensed Matter::Soft Condensed Matter polyethylene QD241-441 shrinkage relaxation crystallization ddc:670 local chain orientation Organic chemistry uniaxial stretching mesoscale coarse-graining Article
Zdroj:	Polymers Polymers 2021, 13(24), 4466 Polymers, Vol 13, Iss 4466, p 4466 (2021)
ISSN:	2073-4360
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=pmid_dedup__::1c98a4d5963565a23bb0215dccba1ec5 https://pubmed.ncbi.nlm.nih.gov/34961016 Zobrazit plný text záznamu Plný text ve formátu PDF