MOLECULAR-DYNAMICS SIMULATION OF AMORPHOUS POLY(ETHYLENE-TEREPHTHALATE)

A conformational energy model has been set up for poly(ethylene tereph thalate) (PET) for use in molecular dynamics simulations. The molecula r dimensions, as expressed by the characteristic ratio, and the dipola r correlation factor of PET are key parameters in the simulations beca use they depend very differently on the conformational characteristics of the individual bond types in the chain. These parameters as well a s the equation of state of the melt were emphasized in testing the mod el, and satisfactory representation was accomplished. It was found, ho wever, difficult to achieve the experimental glass volume in MD coolin g experiments below T-g. Packing features of bulk PET are discussed in terms of radial distribution functions. Dipolar correlation was found to be largely intramolecular in nature.