Investigation of mechanical properties of BaTiO₃/PVDF nanocomposites: molecular dynamics simulations

In this study, molecular dynamics (MD) simulations were conducted to thoroughly investigate the mechanical properties of poly(vinylidene fluoride) (PVDF), both in its pure form and when reinforced with barium titanate (BTO) nanoparticles, using the advanced Materials Studio software package. After performing detailed MD optimization and the subsequent in-depth analysis, the stiffness matrix along with key mechanical parameters—including the Young’s modulus, shear modulus, and bulk modulus—were precisely calculated for each system. Four different configurations were carefully examined to assess the influence of varying BTO contents on the composite’s overall mechanical behavior: PVDF-0, representing neat PVDF without any reinforcement; PVDF-I, containing 7.57 wt% BTO; PVDF-II, with 14.07 wt% BTO; and PVDF-III, with 19.72 wt% BTO. The comparative analysis of these configurations revealed that even a low weight fraction of BTO nanoparticles leads to a significant improvement in the mechanical performance of PVDF, particularly in terms of its stiffness and resistance to deformation under various mechanical loading conditions and environmental factors. These important findings clearly demonstrate the promising potential of BTO as an effective reinforcing agent to enhance the mechanical properties of PVDF-based nanocomposites, thus opening new avenues for their practical application in advanced materials science and engineering fields where enhanced mechanical and functional properties are critically desired.