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All-atomic and coarse-grained molecular dynamics investigation of deformation in semi-crystalline lamellar polyethylene
Malmö högskola, SWE.
BASF SE, Polymer Physics, DEU.
Blekinge Institute of Technology, Faculty of Engineering, Department of Mechanical Engineering.
Tetra Pak AB, SWE.
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2018 (English)In: Polymer, ISSN 0032-3861, E-ISSN 1873-2291, Vol. 153, p. 305-316Article in journal (Refereed) Published
Abstract [en]

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. © 2018 Elsevier Ltd

Place, publisher, year, edition, pages
Elsevier Ltd , 2018. Vol. 153, p. 305-316
Keywords [en]
Molecular dynamics, Plasticity, Semi-crystalline polyethylene, Atoms, Chains, Crystalline materials, Density functional theory, Polyethylenes, Shear stress, Classical molecular dynamics, Coarse-grained molecular dynamics, Critical resolved shear stress, Crystal reorientation, Linear polyethylene, Liquid simulations, Semicrystallines, Yielding mechanisms, Stress-strain curves
National Category
Other Mechanical Engineering
Identifiers
URN: urn:nbn:se:bth-16976DOI: 10.1016/j.polymer.2018.07.075ISI: 000445783300034Scopus ID: 2-s2.0-85051682841OAI: oai:DiVA.org:bth-16976DiVA, id: diva2:1245985
Available from: 2018-09-06 Created: 2018-09-06 Last updated: 2018-10-18Bibliographically approved

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Andreasson, Eskil

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