A Molecular Dynamics Study to Compute Glass Transition Temperature of Neat Epoxy

Nanodielectrics have gained significant interest due to their enhanced insulating properties in high-voltage equipment compared to conventional composite dielectrics. The considerable modification in composite properties despite the inclusion of only a minute amount of nano-filler is still under research. Dielectricity of a material is modified at nanoscale levels and therefore requires a molecular-level understanding of the behaviour of the material. Molecular dynamic (MD) simulations appear to be an attractive proposition to study nanodielectrics. First and foremost, this requires the preparation of a computational sample of the neat epoxy resin, whose properties must be studied in detail. In this work, neat epoxy is modelled at the atomistic level and materialistic property like glass transition temperature (Tg) is computed at different cross-linking percentages. Density and glass transition temperature obtained through MD is consistent with the experimental measurements reported from the authors’ laboratory.