Prediction of the Glass Transition Temperature in Polyethylene Terephthalate/Polyethylene Vanillate (PET/PEV) Blends: A Molecular Dynamics Study

Abstract

Polyethylene terephthalate (PET) is one of the most common polymers used in industries. However, its accumulation in the environment is a health risk to humans and animals. Polyethylene vanillate (PEV) is a bio-based material with topological, mechanical, and thermal properties similar to PET, allowing it to be used as a PET replacement or blending material. This study aimed to investigate some structural and dynamical properties as well as the estimated glass transition temperature (Tg) of PET/PEV blended polymers by molecular dynamics (MD) simulations with an all-atom force field model. Four blended systems of PET/PEV with different composition ratios (4/1, 3/2, 2/3, and 1/4) were investigated and compared to the parent polymers, PET and PEV. The results show that the polymers with all blended ratios have Tg values around 344–347 K, which are not significantly different from each other and are close to the Tg of PET at 345 K. Among all the ratios, the 3/2 blended polymer showed the highest number of contacting atoms and possible hydrogen bonds between the two chain types. Moreover, the radial distribution results suggested the proper interactions in this system, which indicates that this is the most suitable ratio model for further experimental studies of the PET/PEV polymer blend.