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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Bibliographic Details
Published in:Polymers 2021-12, Vol.13 (24), p.4466
Main Authors: Grommes, Dirk, Schenk, Martin R, Bruch, Olaf, Reith, Dirk
Format: Article
Language:English
Subjects:
Boundary conditions
Constraint modelling
Crystallization
Experiments
Molecular dynamics
Polyethylene
Polyethylenes
Polymer melts
Polymers
Shrinkage
Simulation
Stretching
Temperature dependence
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Summary: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.
ISSN:2073-4360
2073-4360
DOI:10.3390/polym13244466