A Glass Transition Temperatures of PET and PEV Polymers Using Molecular Model Simulations with United Atoms OPLSUA Model

In this study, the glass transition temperature (Tg) of polyethylene terephthalate (PET) and polyethylene vanillate (PEV) are obtained by molecular dynamics (MD) simulations using united atoms OPLS-UA model. The obtained Tg are found to be about 375K and 378K for PET and PEV polymers, respectively, which are a bit higher than those of previous experiments and computer simulation works. This imply the need of parameters optimized and validation to be fit for the specific PET and PEV systems before applied in further works of their blended systems.