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Atomistic investigation of functionalized polyethylene-alumina interfacial strength and tensile behaviour
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).ORCID iD: 0000-0002-7606-1673
2021 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 187, article id 110075Article in journal (Refereed) Published
Abstract [en]

We study the adhesion and tensile behaviour of bi-layer interfaces comprising polyethylene, doped with carbonyl and hydroxyl functional groups emanating from ozone treatment, and α" role="presentation">-Al2O3" role="presentation"> by means of density functional theory and classical atomistic modelling. The results show that the deformations are localized within the polymer and comprise chain slip, disentanglement and detachment from the substrate, where only the latter is notably affected by the doping. The binding energies and excess forces associated with the detachment of functional groups from the alumina substrate are of the order of 1.7 eV and 1 nN, respectively, for both types. Although such forces do not affect the maximum peak stress notably, they give rise to spikes in the traction-separation curves following the fibril formation and promote increased total work of fracture.

Place, publisher, year, edition, pages
Elsevier, 2021. Vol. 187, article id 110075
Keywords [en]
Adhesion, Polyethylene, Alumina, Molecular dynamics, Density functional theory
National Category
Textile, Rubber and Polymeric Materials Applied Mechanics
Identifiers
URN: urn:nbn:se:mau:diva-28094DOI: 10.1016/j.commatsci.2020.110075ISI: 000600373200005Scopus ID: 2-s2.0-85094886106OAI: oai:DiVA.org:mau-28094DiVA, id: diva2:1489813
Funder
Swedish Foundation for Strategic Research , SM17-0020The Crafoord Foundation, 20160740Available from: 2020-11-03 Created: 2020-11-03 Last updated: 2024-02-05Bibliographically approved

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Olsson, Pär A T

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