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Molecular Dynamics Studies of the Influence of Single Wall Carbon Nanotubes on the Mechanical Properties of Poly(vinylidene fluoride)
University of Borås, School of Engineering.
University of Borås, School of Engineering.
2013 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 68, 73-80 p.Article in journal (Refereed)
Sustainable development
The content falls within the scope of Sustainable Development
Abstract [en]

Molecular dynamics simulations and geometry optimizations based on the Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) force field were performed to understand the effect of Single Wall Carbon Nanotubes (SWCNTs) on the mechanical properties of Poly(vinylidene fluoride) (PVDF). In particular, the Young’s modulus, bulk and shear modulus, pullout energy, pullout force, interfacial shear stress and interfacial bonding energy were calculated. The presence of the SWCNTs can increase the Young’s modulus of the systems studied here by 1 GPa in the direction of the SWCNT axis, although this depends on the distance between neighboring SWCNTs. The calculated interfacial shear stress was between 100 and 129 MPa, which is in agreement with results obtained for other SWCNT-polymer systems. The results, and in particular those obtained for the bulk and shear modulus, show that SWCNTs do not have a significant effect on the bulk mechanical properties. Functionalizing the SWCNTs may yield stronger adhesion between the nanotube and the polymer, thereby achieving improved mechanical properties. ⺠Computational studies using molecular dynamics and molecular mechanics. ⺠Effect of single wall carbon nanotubes on the mechanical properties of Poly(vinylidene fluoride). ⺠Alignment of the nanotubes plays a crucial role for the reinforcing effect. ⺠When aligned, an increase in Young’s modulus of approximately 1 GPa could be observed. ⺠The interfacial shear stress was calculated to be in the range of 100–129 MPa.

Place, publisher, year, edition, pages
Elsevier BV , 2013. Vol. 68, 73-80 p.
Keyword [en]
Poly(vinylidene fluoride), Carbon nanotube, Molecular dynamics, Mechanical properties, Resursåtervinning
National Category
Engineering and Technology
Research subject
Resource Recovery
Identifiers
URN: urn:nbn:se:hb:diva-1568DOI: 10.1016/j.commatsci.2012.10.010ISI: 000313561600011Local ID: 2320/12337OAI: oai:DiVA.org:hb-1568DiVA: diva2:869626
Available from: 2015-11-13 Created: 2015-11-13

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CiteExportLink to record
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Citation style
  • apa
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