An Atomistic Evaluation of the Compatibility and Plasticization Efficacy of Phthalates in Poly(vinyl chloride)

Using full-atom molecular simulation, we report the first systematic investigation of common phthalate plasticizers for PVC. A multistep model generation and equilibration protocol are proposed for amorphous polymer–plasticizer mixtures, from which statistically robust prediction of materials properties is achieved. Plasticizer performance is evaluated with our molecular models, which considers both their plasticization efficacy and …