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A molecular-level computational study of the diffusion and solubility of water and oxygen in carbonaceous polyethylene nanocomposites
Linköping Universitet.
University of Borås, Faculty of Textiles, Engineering and Business.
University of Borås, Faculty of Textiles, Engineering and Business.
Borealis AB.
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2016 (English)In: Journal of Polymer Science Part B: Polymer Physics, ISSN 0887-6266, E-ISSN 1099-0488, Vol. 54, 589-602 p.Article in journal (Refereed) Published
Abstract [en]

Monte Carlo and molecular dynamics simulations were performed to investigate the effect on the solubility, diffusion, and permeability of water and oxygen when adding graphene or single-walled carbon nanotubes (SWCNTs) to polyethylene (PE). When compared with pure PE, addition of graphene lowered the solubility of water, whereas at lower temperatures, the oxygen solubility increased because of the oxygen–graphene interaction. Addition of SWCNTs lowered the solubility of both water and oxygen when compared with pure PE. A detailed analysis showed that an ordered structure of PE is induced near the additive surface, which leads to a decrease in the diffusion coefficient of both penetrants in this region. The addition of graphene does not change the permeation coefficient of oxygen (in the direction parallel to the filler) and, in fact, may even increase this coefficient when compared with pure PE. In contrast, the water permeability is decreased when graphene is added to PE. The addition of SWCNTs decreases the permeability of both penetrants. Graphene can consequently be added to selectively increase the solubility and permeation of oxygen over water, at least at lower temperatures. 

Place, publisher, year, edition, pages
2016. Vol. 54, 589-602 p.
Keyword [en]
diffusion, molecular modeling, nanocomposites, polyethylene (PE), solubility
National Category
Polymer Chemistry
Research subject
Textiles and Fashion (General)
Identifiers
URN: urn:nbn:se:hb:diva-10816DOI: 10.1002/polb.23951ISI: 000368942900007Scopus ID: 84956976939OAI: oai:DiVA.org:hb-10816DiVA: diva2:1010247
Available from: 2016-10-03 Created: 2016-10-03 Last updated: 2016-12-28Bibliographically approved

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Erdtman, EdvinBohlén, MartinAhlström, PeterBolton, Kim
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CiteExportLink to record
Permanent link

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Citation style
  • apa
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  • vancouver
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