Mechanical and Gas Barrier Properties of Poly(Lactic Acid) Modified by Blending with Poly(Butylene 2,5-Furandicarboxylate): Based on Molecular Dynamics

Three blends of Poly(butylene 2,5-furandicarboxylate) (PBF) and Poly(lactic acid) (PLA) blends were modeled using molecular dynamics simulations, with PBF contents of 10%, 20%, and 30%, respectively. The study investigated the compatibilities of the blends, as well as the mechanical and gas barrier properties of the composite systems. The molecular dynamics simulation results show that: (1) PLA and PBF have good compatibility in the blend system; (2) the optimal toughness modification was achieved with a 20% PBF content, resulting in a 17.3% increase in toughness compared to pure PLA; (3) the barrier properties of the blend for O(2), CO(2,) and N(2) increased when increasing the PBF content. Compared to pure PLA, the diffusion coefficients of the O(2), CO(2,) and N(2) of the blends with 30% PBF decreased by 75%, 122%, and 188%, respectively. Our simulation results are in good agreement with the actual experimental results.