Molecular dynamics simulation study on the structural properties of poly (ethylene terephthalate) under uniaxial extension and thermal shrinkage processes

In thermal shrinkage process for polyethylene terephthalate (PET) films, PET film is uniaxially stretched and then thermally relaxed. We investigate the effect of heat relaxation temperature on the thermal shrinkage of uniaxially stretched PET film using molecular dynamics simulation method. Through our investigation, we find that the thermal shrinkage ratio of the amorphous PET film is reduced as a function of heat relaxation temperature, whereas the skirt ratio is weakly correlated with the heat relaxation temperature, exhibiting the most negative skirt ratio in the case of the highest thermal shrinkage ratio. Our analysis on the PET film at molecular level further verifies that the trans-gauche transformation observed in ethylene glycol units during the simulated process is a driving force for the thermal shrinkage of uniaxially stretched PET systems. (C) 2017 Elsevier B.V. All rights reserved.