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

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.