Thermomechanical Properties of Nontoxic Plasticizers for Polyvinyl Chloride Predicted from Molecular Dynamics Simulations

[Image: see text] Environmental and toxicity concerns dictate replacement of di(2-ethylhexyl) phthalate (DEHP) plasticizer used to impart flexibility and thermal stability to polyvinyl chloride (PVC). Potential alternatives to DEHP in PVC include diheptyl succinate (DHS), diethyl adipate (DEA), 1,4-butanediol dibenzoate (1,4-BDB), and dibutyl sebacate (DBS). To examine whether that these bio-based plasticizers can compete with DEHP, we need to compare their tensile, mechanical, and diffusional properties. This work focuses on predicting the effect these plasticizers have on T(g), Young’s modulus, shear modulus, fractional free volume, and diffusion for PVC–plasticizer systems. Where data was available, the results from this study are in good agreement with the experiment; we conclude that DBS and DHS are most promising green plasticizers for PVC, since they have properties comparable to DEHP but not the environmental and toxicity concerns.