Molecular modeling of ferroelectric composites containing polyvinylidene fluoride (PVDF), graphene (G) and/or graphene oxide (GO), was performed
using the semi-empirical quantum approximation PM3 in the HyperChem software package. The piezoelectric properties of the composites were analyzed
and compared with the experimental data obtained for thin films containing poly(vinylidene-fluoride-trifluoroethylene) with graphene oxide
(P (VDF-TrFE)/GO). A qualitative agreement was obtained between the simulation results and the experimental measurements of the piezoelectric
coefficient, its decrease in the presence of G or GO was revealed. When models containing one or more layers of graphene with 54 carbon atoms
were investigated, it was found that the average piezoelectric coefficient was reduced to -9.8 pm/V for the one-sided PVDF/G model and
to -18.98 pm/V for the two-sided sandwich model G/PVDF/G in compare with the calculated piezoelectric coefficient for pure PVDF (-42.2 pm/V).
After computer modeling for models incorporating one or more layers of 96 carbon atoms in the oxide graphene, it was found that the piezoelectric
coefficient was reduced to a value of -14.6 pm/V for a one-sided PVDF / GO model and to a value of -29.8 pm/V for a two-sided sandwich model
GO/ PVDF/GO compared to the piezoelectric coefficient for pure PVDF.
Leveraging Shape Memory Coupled Piezoelectric Properties in Melt Extruded Composite Filament Based on Polyvinylidene Fluoride and Polyurethane
