| Abstract
| - A conformational energy model has been set up forpoly(ethylene terephthalate) (PET) foruse in molecular dynamics simulations. The molecular dimensions,as expressed by the characteristicratio, and the dipolar correlation factor of PET are key parameters inthe simulations because they dependvery differently on the conformational characteristics of theindividual bond types in the chain. Theseparameters as well as the equation of state of the melt were emphasizedin testing the model, andsatisfactory representation was accomplished. It was found,however, difficult to achieve the experimentalglass volume in MD cooling experiments below Tg.Packing features of bulk PET are discussed in termsof radial distribution functions. Dipolar correlation was found tobe largely intramolecular in nature.
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