Molecular Dynamic Simulations on the Compatibility of PP/PA12 Blends

The compatibilities of polymer blends, Polypropylene (PP) and Polyamide12(PA12), was simulated by molecular dynamics (MD) simulations. Density, cohesive energy density (CED) ,and solubility parameters (δ) of pure substances and PP/PA12 blends were calculated by MD simulations with the COMPASS force field for the prediction of polymer blends compatibility . Results showed that PP/PA12 is not miscrible by comparing the difference in the solubility parameter value ( Δδ), radial distribution function value. The predictions agreed well with the experimental results. So it can be showed that MD simulation is a valid method to provide information on miscibility of polymer blends.