A Study on the Effect of Doping Metallic Nanoparticles on Fracture Properties of Polylactic Acid Nanofibres via Molecular Dynamics Simulation

All-atom molecular dynamics simulations are conducted to elucidate the fracture mechanism of polylactic acid nanofibres doped with metallic nanoparticles. Extensional deformation is applied on polymer nanofibres decorated with spherical silver nanoparticles on the surface layer. In the ob-tained stress–strain curve, the elastic, yield, strain softening and fracture regions are recognized, where mechanical parameters are evaluated by tracking the stress, strain energy and geometrical evolutions. The energy release rate during crack propagation, which is a crucial factor in fracture mechanics, is calculated. The results show that the presence of doping nanoparticles improves the fracture properties of the polymer nanofibre consistently with experimental observation. The na-noparticles bind together polymer chains on the surface layer, which hinders crack initiation and propagation. The effect of the distribution of nanoparticles is studied through different doping decorations. Additionally, a discussion on the variation of internal energy components during uniaxial tensile loading is provided to unravel the deformation mechanism of nanoparticle-doped nanofibres.