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Computational Studies of Poly(vinylidene fluoride)-Single Wall Carbon Nanotube Systems
Högskolan i Borås, Institutionen Ingenjörshögskolan.
Högskolan i Borås, Institutionen Ingenjörshögskolan.
2013 (engelsk)Inngår i: Journal of Computational and Theoretical Nanoscience, ISSN 1546-1955, E-ISSN 1546-1963, Vol. 10, nr 6, s. 1317-1325Artikkel i tidsskrift (Fagfellevurdert) Published
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.

sted, utgiver, år, opplag, sider
American Scientific Publishers , 2013. Vol. 10, nr 6, s. 1317-1325
Emneord [en]
Carbon nanotube, First principles, Force field, Molecular mechanics, PVDF, Materials Chemistry
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URN: urn:nbn:se:hb:diva-1791DOI: 10.1166/jctn.2013.2849ISI: 000321600700005Lokal ID: 2320/13278OAI: oai:DiVA.org:hb-1791DiVA, id: diva2:869869
Tilgjengelig fra: 2015-11-13 Laget: 2015-11-13 Sist oppdatert: 2017-11-24bibliografisk kontrollert

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