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All-atomic and coar...
All-atomic and coarse-grained molecular dynamics investigation of deformation in semi-crystalline lamellar polyethylene
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- Olsson, Pär A T, 1981- (författare)
- Lund University,Lunds universitet,Malmö universitet,Institutionen för materialvetenskap och tillämpad matematik (MTM),Division of Mechanics, Lund University, Box 118, Lund, SE-22100, Sweden,Malmö University, Sweden;Lund University, Sweden,Malmö högskola, SWE,Mekanik,Institutionen för maskinvetenskaper,Institutioner vid LTH,Lunds Tekniska Högskola,Mechanics,Department of Mechanical Engineering Sciences,Departments at LTH,Faculty of Engineering, LTH
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- in ’t Veld, Pieter J. (författare)
- Polymer Physics, BASF SE, 38 Carl-Bosch Street, Ludwigshafen, D-67056, Germany
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- Andreasson, Eskil (författare)
- Blekinge Institute of Technology,Blekinge Tekniska Högskola,Institutionen för maskinteknik,Tetra Pak, Ruben Rausings Gata, Lund, SE-22186, Sweden; Department of Mechanical Engineering, Blekinge Institute of Technology, Karlskrona, SE-37179, Sweden
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- Bergvall, Erik (författare)
- Tetra Pak, Ruben Rausings Gata, Lund, SE-22186, Sweden,Tetra Pak, Sweden;Blekinge Institute of Technology, Sweden
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- Persson Jutemar, Elin (författare)
- Tetra Pak, Ruben Rausings Gata, Lund, SE-22186, Sweden
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- Petersson, Viktor (författare)
- Tetra Pak, Ruben Rausings Gata, Lund, SE-22186, Sweden
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- Rutledge, Gregory Charles (författare)
- Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA-02139, United States
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- Kroon, Martin (författare)
- Linnaeus University,Linnéuniversitetet,Institutionen för maskinteknik (MT),Linnéuniversitetet, SWE
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(creator_code:org_t)
- Elsevier Ltd, 2018
- 2018
- Engelska.
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Ingår i: Polymer. - : Elsevier Ltd. - 0032-3861 .- 1873-2291. ; 153, s. 305-316
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Abstract
Ämnesord
Stäng
- 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
Ämnesord
- TEKNIK OCH TEKNOLOGIER -- Maskinteknik -- Annan maskinteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Mechanical Engineering -- Other Mechanical Engineering (hsv//eng)
- NATURVETENSKAP -- Kemi -- Polymerkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Polymer Chemistry (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Textil-, gummi- och polymermaterial (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Textile, Rubber and Polymeric Materials (hsv//eng)
Nyckelord
- 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
- Maskinteknik
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