Author(s): Bystrov, Vladimir ; Silibin, Maxim ; Meng, Xiangjian ; Lin, Tie ; Shen, Hong ; Tian, Bobo ; Wang, Jianlu ; Karpynsky, Dmitry ; Bystrova, Anna ; Paramonova, Ekaterina
Date: 2020
Origin: Nanomaterials Science & Engineering
Subject(s): ferroelectric polymers; graphene/graphene oxide; modeling; piezoelectricity; pyroelectricity
Recent results in modelling and computational studies of new composite nanomaterials based on polymer ferroelectrics and graphene/graphene oxide structures are reviewed. Main findings of the computational molecular modelling and calculations of the plane layered and fibers nanostructures, as well as multi-layered structures, and the piezoelectric and pyroelectric properties of the composites, consisting of polyvinylidenefluoride (PVDF) thin films and graphene/graphene oxide are analysed. The piezoelectric and pyroelectric effects were modelled, both piezo- and pyro-electric coefficients were calculated for several models, using various methods from HyperChem software tool, including molecular dynamics (MD) simulation with quantum-chemical semi-empirical PM3 method. The results obtained provide important insights into our understanding of the mechanisms of piezoelectricity and pyroelectricity in these new nanocomposites, give us new perspectives for further studies of the ferroelectric polymer-graphene nanomaterials.
