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

Using all-atom molecular simulation, a wide range of plasticizers for poly(vinyl chlorid) (PVC), including ortho- and tere-phthalates, trimellitates, citrates, and various aliphatic dicarboxylates, are systematically studied. We focus on the 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 …