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Negative thermal expansion of poly(vinylidene fluoride) and polyethylene tie molecules: A molecular dynamics study
RISE, SP – Sveriges Tekniska Forskningsinstitut, SP Energi och Bioekonomi.
2016 (English)In: Journal of Polymer Science Part B: Polymer Physics, ISSN 0887-6266, E-ISSN 1099-0488, Vol. 54, no 21, 2223-2232 p.Article in journal (Refereed) Published
Abstract [en]

The mechanism of thermal actuation for poly(vinylidene fluoride) (PVDF) and polyethylene (PE) tie molecules has been investigated using molecular dynamics simulations. Tie molecules are found in semicrystalline polymers and are polymer chains that link two (or more) crystalline lamellae, allowing for the transfer of force between these regions. A novel simulation technique has been developed to enable measurement of changes in the tie molecule length upon heating. We investigate the dependence of the percentage actuation observed upon heating, on the external applied force that stretches the tie molecules, the temperature range used for heating as well as the length and the number of tie molecules. Two molecular level mechanisms for actuation are identified. An entropically driven mechanism occurs at low applied forces and is applicable to all flexible polymers. A second mechanism due to conformational changes is observed for PVDF but not for PE at intermediate applied forces. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016, 54, 2223–2232. © 2016 Wiley Periodicals, Inc.

Place, publisher, year, edition, pages
2016. Vol. 54, no 21, 2223-2232 p.
Keyword [en]
actuators, molecular dynamics, poly (vinylidene fluoride), polyethylene, simulations and stimuli-sensitive polymers, tie molecules, Fluorine compounds, Molecules, Polyethylenes, Polymers, Thermal expansion, Molecular dynamics simulations, Molecular level mechanisms, Negative thermal expansion, Poly (vinylidene fluoride)(PVDF), Poly(vinylidene fluoride), Semi-crystalline polymer, Stimuli-sensitive polymers
National Category
Textile, Rubber and Polymeric Materials
Identifiers
URN: urn:nbn:se:ri:diva-27591DOI: 10.1002/polb.24131Scopus ID: 2-s2.0-84988019174OAI: oai:DiVA.org:ri-27591DiVA: diva2:1057876
Note

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