Effects of molecular design parameters on plasticizer performance in poly(vinyl chloride): A comprehensive molecular simulation study

Plasticizers for poly(vinyl chloride) (PVC), including ortho- and tere-phthalates, trimellitates, citrates, and various aliphatic dicarboxylates, are systematically studied with all-atom molecular simulation. Effects of plasticizer molecular structure on its performance, as measured by performance metrics including its thermodynamic compatibility with PVC, effectiveness of reducing the material’s Young’s modulus, and migration rate in the PVC …