All-atomic and coarse-grained molecular dynamics investigation of deformation in semi-crystalline lamellar polyethylene
© 2018 Elsevier Ltd In the present work we have performed classical molecular dynamics modelling to investigate the effects of different types of force-fields on the stress-strain and yielding behaviours in semi-crystalline lamellar stacked linear polyethylene. To this end, specifically the all-atom...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier BV
2021
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| Online Access: | https://hdl.handle.net/1721.1/135837 |
| _version_ | 1826200685526384640 |
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| author | Olsson, Pär AT in ’t Veld, Pieter J Andreasson, Eskil Bergvall, Erik Persson Jutemar, Elin Petersson, Viktor Rutledge, Gregory C Kroon, Martin |
| author_facet | Olsson, Pär AT in ’t Veld, Pieter J Andreasson, Eskil Bergvall, Erik Persson Jutemar, Elin Petersson, Viktor Rutledge, Gregory C Kroon, Martin |
| author_sort | Olsson, Pär AT |
| collection | MIT |
| description | © 2018 Elsevier Ltd In the present work we have performed classical molecular dynamics modelling to investigate the effects of different types of force-fields on the stress-strain and yielding behaviours in semi-crystalline lamellar stacked linear polyethylene. To this end, specifically the all-atomic optimized potential for liquid simulations (OPLS-AA) and the coarse-grained united-atom (UA) force-fields are used to simulate the yielding and tensile behaviour for the lamellar separation mode. Despite that the considered samples and their topologies are identical for both approaches, the results show that they predict widely different stress-strain and yielding behaviours. For all UA simulations we obtain oscillating stress-strain curves accompanied by repetitive chain transport to the amorphous region, along with substantial chain slip and crystal reorientation. For the OPLS-AA modelling primarily cavitation formation is observed, with small amounts of chain slip to reorient the crystal such that the chains align in the tensile direction. This force-field dependence is rooted in the lack of explicit H-H and C-H repulsion in the UA approach, which gives rise to underestimated ideal critical resolved shear stress. The computed critical resolved shear stress for the OPLS-AA approach is in good agreement with density functional theory calculations and the yielding mechanisms resemble those of the lamellar separation mode. The disparate energy and shear stress barriers for chain slip of the different models can be interpreted as differently predicted intrinsic activation rates for the mechanism, which ultimately are responsible for the observed diverse responses of the two modelling approaches. |
| first_indexed | 2024-09-23T11:39:59Z |
| format | Article |
| id | mit-1721.1/135837 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T11:39:59Z |
| publishDate | 2021 |
| publisher | Elsevier BV |
| record_format | dspace |
| spelling | mit-1721.1/1358372021-10-28T04:13:12Z All-atomic and coarse-grained molecular dynamics investigation of deformation in semi-crystalline lamellar polyethylene Olsson, Pär AT in ’t Veld, Pieter J Andreasson, Eskil Bergvall, Erik Persson Jutemar, Elin Petersson, Viktor Rutledge, Gregory C Kroon, Martin © 2018 Elsevier Ltd In the present work we have performed classical molecular dynamics modelling to investigate the effects of different types of force-fields on the stress-strain and yielding behaviours in semi-crystalline lamellar stacked linear polyethylene. To this end, specifically the all-atomic optimized potential for liquid simulations (OPLS-AA) and the coarse-grained united-atom (UA) force-fields are used to simulate the yielding and tensile behaviour for the lamellar separation mode. Despite that the considered samples and their topologies are identical for both approaches, the results show that they predict widely different stress-strain and yielding behaviours. For all UA simulations we obtain oscillating stress-strain curves accompanied by repetitive chain transport to the amorphous region, along with substantial chain slip and crystal reorientation. For the OPLS-AA modelling primarily cavitation formation is observed, with small amounts of chain slip to reorient the crystal such that the chains align in the tensile direction. This force-field dependence is rooted in the lack of explicit H-H and C-H repulsion in the UA approach, which gives rise to underestimated ideal critical resolved shear stress. The computed critical resolved shear stress for the OPLS-AA approach is in good agreement with density functional theory calculations and the yielding mechanisms resemble those of the lamellar separation mode. The disparate energy and shear stress barriers for chain slip of the different models can be interpreted as differently predicted intrinsic activation rates for the mechanism, which ultimately are responsible for the observed diverse responses of the two modelling approaches. 2021-10-27T20:29:34Z 2021-10-27T20:29:34Z 2018 2019-09-11T15:32:15Z Article http://purl.org/eprint/type/JournalArticle https://hdl.handle.net/1721.1/135837 en 10.1016/J.POLYMER.2018.07.075 Polymer Creative Commons Attribution-NonCommercial-NoDerivs License http://creativecommons.org/licenses/by-nc-nd/4.0/ application/pdf Elsevier BV Other repository |
| spellingShingle | Olsson, Pär AT in ’t Veld, Pieter J Andreasson, Eskil Bergvall, Erik Persson Jutemar, Elin Petersson, Viktor Rutledge, Gregory C Kroon, Martin All-atomic and coarse-grained molecular dynamics investigation of deformation in semi-crystalline lamellar polyethylene |
| title | All-atomic and coarse-grained molecular dynamics investigation of deformation in semi-crystalline lamellar polyethylene |
| title_full | All-atomic and coarse-grained molecular dynamics investigation of deformation in semi-crystalline lamellar polyethylene |
| title_fullStr | All-atomic and coarse-grained molecular dynamics investigation of deformation in semi-crystalline lamellar polyethylene |
| title_full_unstemmed | All-atomic and coarse-grained molecular dynamics investigation of deformation in semi-crystalline lamellar polyethylene |
| title_short | All-atomic and coarse-grained molecular dynamics investigation of deformation in semi-crystalline lamellar polyethylene |
| title_sort | all atomic and coarse grained molecular dynamics investigation of deformation in semi crystalline lamellar polyethylene |
| url | https://hdl.handle.net/1721.1/135837 |
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