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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-12-01
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| Series: | Polymers |
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| Online Access: | https://www.mdpi.com/2073-4360/13/24/4466 |
| _version_ | 1797501207805165568 |
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| author | Dirk Grommes Martin R. Schenk Olaf Bruch Dirk Reith |
| author_facet | Dirk Grommes Martin R. Schenk Olaf Bruch Dirk Reith |
| author_sort | Dirk Grommes |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-03-10T03:15:04Z |
| format | Article |
| id | doaj.art-e7d48aab531b433fb26942648be5cd36 |
| institution | Directory Open Access Journal |
| issn | 2073-4360 |
| language | English |
| last_indexed | 2024-03-10T03:15:04Z |
| publishDate | 2021-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Polymers |
| spelling | doaj.art-e7d48aab531b433fb26942648be5cd362023-11-23T10:16:46ZengMDPI AGPolymers2073-43602021-12-011324446610.3390/polym13244466Investigation of Crystallization and Relaxation Effects in Coarse-Grained Polyethylene Systems after Uniaxial StretchingDirk Grommes0Martin R. Schenk1Olaf Bruch2Dirk Reith3Institute of Technology, Resource and Energy-Efficient Engineering (TREE), Bonn-Rhein-Sieg University of Applied Sciences, Grantham-Allee 20, 53757 Sankt Augustin, GermanyInstitute of Technology, Resource and Energy-Efficient Engineering (TREE), Bonn-Rhein-Sieg University of Applied Sciences, Grantham-Allee 20, 53757 Sankt Augustin, GermanyInstitute of Technology, Resource and Energy-Efficient Engineering (TREE), Bonn-Rhein-Sieg University of Applied Sciences, Grantham-Allee 20, 53757 Sankt Augustin, GermanyInstitute of Technology, Resource and Energy-Efficient Engineering (TREE), Bonn-Rhein-Sieg University of Applied Sciences, Grantham-Allee 20, 53757 Sankt Augustin, GermanyIn 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.https://www.mdpi.com/2073-4360/13/24/4466mesoscale coarse-grainingpolyethyleneuniaxial stretchingrelaxationshrinkagecrystallization |
| spellingShingle | Dirk Grommes Martin R. Schenk Olaf Bruch Dirk Reith Investigation of Crystallization and Relaxation Effects in Coarse-Grained Polyethylene Systems after Uniaxial Stretching Polymers mesoscale coarse-graining polyethylene uniaxial stretching relaxation shrinkage crystallization |
| 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 | mesoscale coarse-graining polyethylene uniaxial stretching relaxation shrinkage crystallization |
| url | https://www.mdpi.com/2073-4360/13/24/4466 |
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