Influence of the shape of silica nanoparticles on the elastic properties and glass transition temperature of PLA-based nanocomposites: Molecular dynamics simulation
Restricted accessResearch articleFirst published online May, 2025
Influence of the shape of silica nanoparticles on the elastic properties and glass transition temperature of PLA-based nanocomposites: Molecular dynamics simulation
In this study, the influence of shape of silica nanoparticles (SiO2) on the thermal and mechanical properties of polymer-based composites was analysed using the molecular dynamics method in LAMMPS software. The matrix of all atomic samples was polylactic acid (PLA) and SiO2 particles, with various shapes including rod, and, wire shapes were used as reinforcements. All samples’ modulus of elasticity, Poisson's ratio and glass transition temperature (Tg) values were calculated separately after equilibrium and applying the constant-temperature, constant-volume ensemble (NVT). The results of the simulations showed that the spherical shape of SiO2 nanoparticles has the greatest effect on the modulus of elasticity with an increase of 232% compared to pure PLA. The rod shape of SiO2 nanoparticles had the greatest effect in reducing the Tg of pure PLA with a reduction of 24%. Regarding Poisson's ratio, the spherical shape of SiO2 nanoparticles had the greatest effect with an increase of 48%.
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