Investigation of Mechanical Properties of BaTiO3/PVDF Nanocomposites: a Molecular Dynamic Simulations

EasyChair Preprint 12953

Abstract

In the present research, MD simulations have been employed to study the mechanical properties of poly(vinylidene fluoride)- (PVDF) with and without reinforcement of barium titanate BTO by using Material Studio (MS) software. the stiffness matrix and mechanical parameters such as Young modulus, shear modulus, and bulk modulus of the unit cells were achieved after molecular dynamic (MD) optimizations and calculations. Finally, the mechanical properties for four different systems (PVDF-0, neat PVDF; PVDF-I, with 7.57 wt% BTO; PVDF-II, with 14.07 wt% BTO; PVDF-III, with 19.72 wt% BTO) were compared. The result shows that the mechanical properties of PVDF can be remarkably reinforced by being filled with a low volume fraction of BTO.

Keyphrases: BTO, Materials Studio, Nanocomposite, PVDF, mechanical properties

@booklet{EasyChair:12953,
  author    = {Imane El Bouchehati and Nadia Fakri and Lahcen Azrar},
  title     = {Investigation of Mechanical Properties of BaTiO3/PVDF Nanocomposites: a Molecular Dynamic Simulations},
  howpublished = {EasyChair Preprint 12953},
  year      = {EasyChair, 2024}}