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Computational Studies of Poly(vinylidene fluoride)-Single Wall Carbon Nanotube Systems
University of Borås, School of Engineering.
University of Borås, School of Engineering.
2013 (English)In: Journal of Computational and Theoretical Nanoscience, ISSN 1546-1955, E-ISSN 1546-1963, Vol. 10, no 6, 1317-1325 p.Article in journal (Refereed)
Abstract [en]

First principles and molecular mechanics methods have been used to study poly(vinylidene fluoride)—single wall carbon nanotube systems. First principles calculations (Møller-Plesset second order perturbation theory and density functional theory with B3LYP exchange correlation functional with and without dispersion correction) using short poly(vinylidene fluoride) segments and short hydrogen-capped single wall carbon nanotubes show that the polymer segments prefer to have the β-rather than the β-conformation both in the absence and presence of the single wall carbon nanotube. The lowest energy structure is obtained when the poly(vinylidene fluoride) has an β-conformation and is located parallel to the single wall carbon nanotube wall. In contrast to the Dreiding and Universal force fields, the COMPASS force field predicts the structures containing the β-conformation of poly(vinylidene fluoride) to be the lowest in energy in agreement with first principles results. The COMPASS force field was consequently used in preliminary studies of a longer poly(vinylidene fluoride) chain and a longer single wall carbon nanotube using molecular dynamics.

Place, publisher, year, edition, pages
American Scientific Publishers , 2013. Vol. 10, no 6, 1317-1325 p.
Keyword [en]
Carbon nanotube, First principles, Force field, Molecular mechanics, PVDF, Materials Chemistry
National Category
Materials Chemistry
Research subject
Resource Recovery
Identifiers
URN: urn:nbn:se:hb:diva-1791DOI: 10.1166/jctn.2013.2849ISI: 000321600700005Local ID: 2320/13278OAI: oai:DiVA.org:hb-1791DiVA: diva2:869869
Available from: 2015-11-13 Created: 2015-11-13

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Bohlén, MartinBolton, Kim
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Citation style
  • apa
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  • vancouver
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  • de-DE
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  • Other locale
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