Prediction of the Properties of Polyethylene Terephthalate and its Carbon Nanotube Composites

Molecular dynamics modelling was carried out for polyethylene terephthalate and composite materials derived from this polymer with different single‑walled carbon nanotubes as a filler. The effect of the supramolecular structure of this polymer composite material on some of its physicochemical and mechanical properties was studied. The interphase intermolecular interaction of the polymer matrix‑filler system was found to be the major factor determining the physicochemical and mechanical properties. Therefore, consideration of this interaction is necessary for predicting the properties of such materials.