The development of advanced and sustainable materials for green technologies aims to lessen the environmental impact of current systems. In this context, polymer-based nanocomposites have garnered increasing attention due to their lightweight nature, adjustable properties, and environmental friendliness. This study examines the mechanical properties of polyvinylidene fluoride (PVDF), known for its piezoelectricity and semi-crystalline structure, both in its pure form and reinforced with barium titanate (BTO), a non-toxic, lead-free ceramic known for its mechanical and dielectric performance.

Using molecular dynamics (MD) simulations via Materials Studio, we analyzed four distinct systems: pure PVDF (PVDF-0), as well as three composites containing one (PVDF-1), two (PVDF-2), and three (PVDF-3) BTO inclusions, corre- sponding to weight fractions of 7.57 wt%, 14.07 wt%, and 19.72 wt%, respectively.

After energy minimization and equilibration, stiffness matrices were calculated to derive key mechanical parameters, Young’s modulus, shear, and bulk moduli, to evaluate the impact of nanoparticle reinforcement.

The results show a substantial improvement in the stiffness and mechanical performance of PVDF with BTO addition, especially at low concentrations. These findings confirm that small amounts of BTO act as an effective reinforcement strategy for polymer matrices.

Molecular dynamics simulations are a crucial predictive tool for understanding mechanical properties at the nanoscale. They provide fundamental insights, essential for designing and optimizing high-performance composite materials.

By combining this approach with multi-scale modeling, we are paving the way for the development of eco-friendly materials, energy-harvesting devices, and smart systems, representing a key step in driving sustainable technological innovation.