The glass transition temperature measurements of polyethylene: determined by using molecular dynamic method

Abstract

The unit cell of the polyethylene molecular structure was established to investigate the glass transition temperature (T_g). The properties of interest predicted by the molecular dynamics method were density, free volume, specific volume, radial distribution function, non-bond energy, torsion energy, mean squared displacement and modulus. The T_g of the polyethylene unit cell were determined by means of analyzing these properties. The simulated value of the T_g is about 200 K, which is in good agreement with available data of 195 K in the literature. The method used in this work can be used in studying glass transition of other polymers.