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Simulation of α- and β-PVDF melting mechanisms
University of Borås, School of Engineering.
University of Borås, School of Engineering.
2012 (English)In: Polymer, ISSN 0032-3861, E-ISSN 1873-2291, Vol. 53, no 14, 2919-2926 p.Article in journal (Refereed) Published
Abstract [en]

Molecular dynamics (MD) simulations have been used to study the melting of α- and β-poly (vinylidene fluoride) (α- and β-PVDF). It is seen that melting at the ends of the polymer chains precedes melting of the bulk crystal structure. Melting of α-PVDF initially occurs via transitions between the two gauche dihedral angles (G ↔ G′) followed by transitions between trans and gauche dihedral angles (T ↔ G/G′). Melting of β-PVDF initially occurs via T → G/G′ transitions and via transitions of complete β- (TTTT) to α- (TGTG') quartets. The melting point of β-PVDF is higher than that of α-PVDF, and the simulated melting points of both phases depend on the length of the polymer chains used in the simulations. Since melting starts at the chain ends, it is important to include these in the simulations, and simulations of infinitely long chains yield melting points far larger than the experimental values (at least for periodic cells of the size used in this work), especially for β-PVDF. The simulated heats of fusion are in agreement with available experimental data.

Place, publisher, year, edition, pages
Elsevier Ltd , 2012. Vol. 53, no 14, 2919-2926 p.
Keyword [en]
Poly(vinylidene fluoride), Melting mechanism, Molecular simulation, Resursåtervinning
National Category
Materials Chemistry
URN: urn:nbn:se:hb:diva-1387DOI: 10.1016/j.polymer.2012.04.045ISI: 000305590000014Local ID: 2320/11643OAI: diva2:869442
Available from: 2015-11-13 Created: 2015-11-13 Last updated: 2016-03-15

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Erdtman, EdvinBolton, Kim
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