Modified calculation scheme for evaluation and prediction of glass transition temperatures of polymers

详细

A modified calculation scheme was developed for evaluating and predicting the glass transition temperatures of linear and cross-linked polymers. It was proposed to separate the contributions of weak (dispersion) and strong (dipole–dipole and hydrogen bonding) interactions between the same atoms and polar groups in the backbone and side chains of a polymer. The considered model is based on analyzing the system of anharmonic oscillators formed by pairs of atoms entering the intermolecular interaction. The critical temperature of destabilization of this system of oscillators on heating is the glass transition temperature T_g. As a result, without resorting to correction factors of various kinds, one can calculate the T_g of a large number of linear and cross-linked polymers of different classes and various structures with good accuracy.