Molecular modeling of the piezoelectric properties of ferroelectric composites containing polyvinylidene fluoride (PVDF) and either graphene or graphene oxide.
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 d33effand its decrease in the presence of G/GO in comparison with the average computed piezoelectric coefficient <d33>. When models incorporating one or several G layers with 54 carbon atoms were investigated, the average piezoelectric coefficient <d33> 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 (<d33> = -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.
Institute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics, RAS, 142290, Pushchino, Moscow Region, Russia. vsbys@mail.ru.
Vladimir S
http://orcid.org/0000-0003-1487-9469
VS
Bystrov
National Research University of Electronic Technology "MIET", 124498, Moscow, Russia.|Department of Mechanical Eng. & TEMA, University of Aveiro, 3810-193, Aveiro, Portugal.
Igor K
IK
Bdikin
National Research University of Electronic Technology "MIET", 124498, Moscow, Russia.
Maksim
M
Silibin
National Research University of Electronic Technology "MIET", 124498, Moscow, Russia.|Scientific-Practical Materials Research Centre of NAS of Belarus, 220072, Minsk, Belarus.
Dmitry
D
Karpinsky
CICECO & Dept. Physics, University of Aveiro, Aveiro, Portugal.
Svitlana
S
Kopyl
Institute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics, RAS, 142290, Pushchino, Moscow Region, Russia.
Ekaterina V
EV
Paramonova
Department of Mechanical Eng. & TEMA, University of Aveiro, 3810-193, Aveiro, Portugal.
Gil
G
Goncalves
Composites; Ferroelectric polymers; Graphene/graphene oxide; Molecular modeling; Piezoelectrics