lnu.sePublications
Change search
Refine search result
1 - 2 of 2
CiteExportLink to result list
Permanent link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Rows per page
  • 5
  • 10
  • 20
  • 50
  • 100
  • 250
Sort
  • Standard (Relevance)
  • Author A-Ö
  • Author Ö-A
  • Title A-Ö
  • Title Ö-A
  • Publication type A-Ö
  • Publication type Ö-A
  • Issued (Oldest first)
  • Issued (Newest first)
  • Created (Oldest first)
  • Created (Newest first)
  • Last updated (Oldest first)
  • Last updated (Newest first)
  • Disputation date (earliest first)
  • Disputation date (latest first)
  • Standard (Relevance)
  • Author A-Ö
  • Author Ö-A
  • Title A-Ö
  • Title Ö-A
  • Publication type A-Ö
  • Publication type Ö-A
  • Issued (Oldest first)
  • Issued (Newest first)
  • Created (Oldest first)
  • Created (Newest first)
  • Last updated (Oldest first)
  • Last updated (Newest first)
  • Disputation date (earliest first)
  • Disputation date (latest first)
Select
The maximal number of hits you can export is 250. When you want to export more records please use the Create feeds function.
  • 1.
    Olsson, Pär A. T.
    et al.
    Malmö University;Lund University.
    in't Veld, Pieter J.
    BASF SE, Germany.
    Andreasson, Eskil
    Tetra Pak, Lund.
    Bergvall, Erik
    Tetra Pak, Lund;Blekinge Institute of Technology.
    Jutemar, Elin Persson
    Tetra Pak, Lund.
    Petersson, Viktor
    Tetra Pak, Lund.
    Rutledge, Gregory C.
    MIT, USA.
    Kroon, Martin
    Linnaeus University, Faculty of Technology, Department of Mechanical Engineering.
    All-atomic and coarse-grained molecular dynamics investigation of deformation in semi-crystalline lamellar polyethylene2018In: Polymer, ISSN 0032-3861, E-ISSN 1873-2291, Vol. 153, p. 305-316Article in journal (Refereed)
    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.

  • 2.
    Olsson, Pär A. T.
    et al.
    Malmö University, Sweden.
    Schroder, Elsebeth
    Chalmers University of Technology, Sweden.
    Hyldgaard, Per
    Malmö University, Sweden;Chalmers University of Technology, Sweden.
    Kroon, Martin
    Linnaeus University, Faculty of Technology, Department of Mechanical Engineering.
    Andreasson, Eskil
    Tetra Pak, Sweden;Blekinge Institute of Technology, Sweden.
    Bergvall, Erik
    Tetra Pak, Sweden.
    Ab initio and classical atomistic modelling of structure and defects in crystalline orthorhombic polyethylene: Twin boundaries, slip interfaces, and nature of barriers2017In: Polymer, ISSN 0032-3861, E-ISSN 1873-2291, Vol. 121, p. 234-246Article in journal (Refereed)
    Abstract [en]

    We study the stability of twin boundaries and slip in crystalline orthorhombic polyethylene by means of density functional theory (DFT), using a nonempirical, truly nonlocal density function, and by means of classical molecular dynamics (MD). The results show that, in accordance with experimental observations, there is a clear preference to chain slip over transverse slip for all considered slip planes. The activation energy for pure chain slip lies in the range 10-20 mJ/m(2) while that for transverse slip corresponds to 40-280 mJ/m(2). For the (110)-slip plane the energy landscape is non-convex with multiple potential energy minima, indicating the presence of stable stacking faults. This suggests that dissociation of perfect dislocations into partials may occur. For the two low-energy twin boundaries considered in this work, {110} and {310}, we find that the former is more stable than the latter, with ground state energies corresponding to 8.9 and 28 mJ/m2, respectively. We have also evaluated how well the empirical MD simulations with the all-atom optimized potential for liquid MD simulations (OPLS-AA) and the coarsegrained united atom (UA) potential concur with the DFT results. It is found that an all-atom potential is necessary to partially capture the gamma-surface energy landscapes obtained from the DFT calculations. The OPLS-AA predicts chain slip activation energies comparable with DFT data, while the transverse slip energy thresholds are low in comparison, which is attributed to weak close ranged monomer repulsion. Finally, we find that the H-H interaction dominates the slip activation. While not explicitly represented in the UA potential, its key role is revealed by correlating the DFT energy landscape with changes in the electron distributions and by MD simulations in which components of the OPLS-AA intermolecular potential are selectively silenced. (C) 2017 Elsevier Ltd. All rights reserved.

1 - 2 of 2
CiteExportLink to result list
Permanent link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf