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Molecular modeling of the piezoelectric properties of ferroelectric composites containing polyvinylidene fluoride (PVDF) and either graphene or graphene oxide

Journal of Molecular Modeling volume 23, Article number: 128 (2017) Cite this article

Abstract

Molecular modeling of ferroelectric composites containing polyvinylidene fluoride (PVDF) and either graphene (G) or graphene oxide (GO) were performed using the semi-empirical quantum approximation PM3 in HyperChem. The piezo properties of the composites were analyzed and compared with experimental data obtained for P(VDF-TrFE)-GO films. Qualitative agreement was obtained between the results of the modeling and the experimental results in terms of the properties of the measured effective piezoelectric coefficient d 33eff and its decrease in the presence of G/GO in comparison with the average computed piezoelectric coefficient <d 33>. When models incorporating one or several G layers with 54 carbon atoms were investigated, the average piezoelectric coefficient <d 33> was found to decrease to −9.8 pm/V for the one-sided model PVDF/G and to −18.98 pm/V for the sandwich model G/PVDF/G as compared with the calculated piezoelectric coefficient for pure PVDF (<d 33> = −42.2 pm/V computed in present work, and <d33> = −38.5 pm/V, obtained from J Mol Model 35 (2013) 19:3591–3602). When models incorporating one or several GO layers with 98 carbon atoms were considered, the piezoelectric coefficient was found to decrease to −14.6 pm/V for the one-sided PVDF/GO model and to −29.8 pm/V for the sandwich GO/PVDF/GO model as compared with the same calculated piezoelectric coefficient for pure PVDF.

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Acknowledgements

The authors wish to acknowledge the Russian Science Foundation (grant 16-19-10112).

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Authors and Affiliations

  1. Institute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics, RAS, 142290, Pushchino, Moscow Region, Russia

    Vladimir S. Bystrov & Ekaterina V. Paramonova

  2. National Research University of Electronic Technology “MIET”, 124498, Moscow, Russia

    Igor K. Bdikin, Maksim Silibin & Dmitry Karpinsky

  3. Department of Mechanical Eng. & TEMA, University of Aveiro, 3810-193, Aveiro, Portugal

    Igor K. Bdikin & Gil Goncalves

  4. Scientific-Practical Materials Research Centre of NAS of Belarus, 220072, Minsk, Belarus

    Dmitry Karpinsky

  5. CICECO & Dept. Physics, University of Aveiro, Aveiro, Portugal

    Svitlana Kopyl

Authors
  1. Vladimir S. Bystrov
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Correspondence to Vladimir S. Bystrov.

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Bystrov, V.S., Bdikin, I.K., Silibin, M. et al. Molecular modeling of the piezoelectric properties of ferroelectric composites containing polyvinylidene fluoride (PVDF) and either graphene or graphene oxide. J Mol Model 23, 128 (2017). https://doi.org/10.1007/s00894-017-3291-2

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  • DOI: https://doi.org/10.1007/s00894-017-3291-2

Keywords

  • Ferroelectric polymers
  • Piezoelectrics
  • Molecular modeling
  • Graphene/graphene oxide
  • Composites