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, various aliphatic dicarboxylates, are systematically studied with all-atom molecular simulation. Effects of plasticizer structure on its performance, as measured by performance metrics thermodynamic compatibility PVC, effectiveness reducing the material’s Young’s modulus, migration rate in PVC matrix, evaluated framework seven design parameters. Previous experimental findings structure-performance relationship also reviewed. Comparison experiments establishes reliability our simulation predictions. The study aims to provide a comprehensive set guidelines selection high-performance plasticizers at level. Molecular mechanisms how each parameter influences discussed. Moreover, we report nontrivial dependence temperature, which reconciles seemingly conflicting reports tendency different plasticizers.