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 onTg, 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.