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.

Automated summary

Environmental and toxicity concerns necessitate the replacement of DEHP plasticizer with potential alternatives such as DHS, DEA, 1,4-BDB, and DBS for PVC. The comparison of their tensile, mechanical, and diffusional properties is crucial in determining their competitiveness. This study predicts the effects of these plasticizers on various properties of PVC, and concludes that DBS and DHS show promising potential as green plasticizers for PVC.