Molecular Dynamic and Mesoscopic Dynamic Simulations for Polymer Blends

The compatibilities of polymer blends, Polypropylene (PP) and Polyamide12(PA12) with the quantity ratio 10/90, was simulated by Molecular Dynamics (MD) and Mesoscopic Dynamic simulation (MesoDyn) simulations. Cohesive energy density (CED) and solubility parameters (δ) of pure substances and PP/PA12 blends were got by MD simulations. Flory-Huggins parameter was calculated based on CED values. The mesoscale simulation was related to the molecular simulation through Flory-Huggins parameter. Free energy density and the density profiles were got through MesoDyn simulation. Results showed that solubility parameter difference (Δδ) of PP/PA12 is 4.092 and free energy density value is 0.17 in the equivalent system. And phase separation behavior was observed in the density profiles. All these indicates that PP and PA12 is not miscible which is the same as the experiment results.