Glass Transition Temperature of Cross-Linked Epoxy Polymers: a Molecular Dynamics Study

Recently, epoxy polymers have been used in different applications and research fields due to their superior properties. In this study, the classical molecular dynamics (MD) was used to simulate formation of the epoxy polymer from cross linking of the EPON 828 with DETA curing agent, and calculate the glass transition temperature (Tg) of the material. A series of MD simulations were independently carried out on the cross-linked epoxy polymer in a range of temperatures from 600 K down to 250 K, and the density of the materials was calculated at the end of each run. Through the linear fitting between temperature and density above and below the glass transition temperature, Tg was estimated. The glass transition temperature of the pure DGEBA were also estimated through the same procedure and compared with those of the cross-linked polymer. Molecular simulations revealed significant increase in Tg of the cross-linked epoxy polymer as a result of newly created covalent bonds between individual chains. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/3510