A molecular-level computational study of the diffusion and solubility of water and oxygen in carbonaceous polyethylene nanocomposites
2016 (English)In: Journal of Polymer Science Part B: Polymer Physics, ISSN 0887-6266, E-ISSN 1099-0488, Vol. 54, no 5, 589-602 p.Article in journal (Refereed) PublishedText
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. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016, 54, 589–602
Place, publisher, year, edition, pages
2016. Vol. 54, no 5, 589-602 p.
diffusion, molecular modeling, nanocomposites, polyethylene (PE), solubility
Polymer Chemistry Theoretical Chemistry Textile, Rubber and Polymeric Materials Polymer Technologies Nano Technology
IdentifiersURN: urn:nbn:se:liu:diva-129607DOI: 10.1002/polb.23951OAI: oai:DiVA.org:liu-129607DiVA: diva2:941651