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2017•FerroelectricsRequires access

Graphene/graphene oxide and polyvinylidene fluoride polymer ferroelectric composites for multifunctional applications

Vladimir Sergeevich Bystrov, Igor K. Bdikin, M. V. Silibin, Dmitry V. Karpinsky, Svitlana Kopyl, Gil Gonçalves, Alla Sapronova, Tatiana G. Kuznetsova, V. V. Bystrova

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Abstract

We perform computational molecular modeling of graphene/graphene oxide (G/GO) and polyvinylidene fluoride (PVDF) ferroelectric polymer composite nanostructures, using semi-empirical quantum approximation PM3 in HyperChem. Piezoelectric properties of these nanostructures are analyzed in comparison with experimental data obtained for poly(vinylidene fluoride-trifluoroethylene) P(VDF-TrFE)-GO thin films. Modeling shows qualitative agreement of properties and lowering of piezoelectric coefficient d33eff values under influence of G/GO layers. Modeling of GO-methane-hydrates nanostructures based on hexagonal ice model shows that after relaxation the system keeps a stable deformed state. This can serve for gas-hydrates storage and separation. Modeled composites could be used as multifunctional molecular units.

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What this paper is about

We perform computational molecular modeling of graphene/graphene oxide (G/GO) and polyvinylidene fluoride (PVDF) ferroelectric polymer composite nanostructures, using semi-empirical quantum approximation PM3 in HyperChem. Piezoelectric properties of these nanostructures are analyzed in comparison with experimental data obtained for poly(vinylidene fluoride-trifluoroethylene) P(VDF-TrFE)-GO thin films. Modeling shows qualitative agreement of properties and lowering of piezoelectric coefficient d33eff values under influence of G/GO layers. Modeling of GO-methane-hydrates nanostructures based on hexagonal ice model shows that after relaxation the system keeps a stable deformed state. This can serve for gas-hydrates storage and separation. Modeled composites could be used as multifunctional molecular units.

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Available abstract

We perform computational molecular modeling of graphene/graphene oxide (G/GO) and polyvinylidene fluoride (PVDF) ferroelectric polymer composite nanostructures, using semi-empirical quantum approximation PM3 in HyperChem. Piezoelectric properties of these nanostructures are analyzed in comparison with experimental data obtained for poly(vinylidene fluoride-trifluoroethylene) P(VDF-TrFE)-GO thin films. Modeling shows qualitative agreement of properties and lowering of piezoelectric coefficient d33eff values under influence of G/GO layers. Modeling of GO-methane-hydrates nanostructures based on hexagonal ice model shows that after relaxation the system keeps a stable deformed state. This can serve for gas-hydrates storage and separation. Modeled composites could be used as multifunctional molecular units.

Key concepts: Polyvinylidene fluoride, Materials science, Graphene, Composite material, Oxide, Ferroelectricity, Fluoride, Ferroelectric polymers

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