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

Environmental and toxicity concerns dictate replacementof di-(2-ethylhexyl)phthalate (DEHP) plasticizer used to impart flexibility and thermalstability to polyvinyl chloride (PVC). Potential alternatives to DEHPin PVC include diheptyl succinate (DHS), diethyl adipate (DEA), 1,4-butanedioldibenzoate (1,4-BDB), and dibutyl sebacate (DBS). To examine whetherthat these bio-based plasticizers can compete with DEHP, we need tocompare their tensile, mechanical, and diffusional properties. Thiswork focuses on predicting the effect these plasticizers have on T (g), Young's modulus, shear modulus, fractionalfree volume, and diffusion for PVC-plasticizer systems. Wheredata was available, the results from this study are in good agreementwith the experiment; we conclude that DBS and DHS are most promisinggreen plasticizers for PVC, since they have properties comparableto DEHP but not the environmental and toxicity concerns.