Prediction of polyimide materials with high glass transition temperature

Prediction of chemical structures that possesses higher glass transition temperatures (T-g) is crucial for designing polyimides. Since due to lack of suitable parameters, several estimation methods cannot be used for this purpose. The present study therefore has used molecular dynamics with the DREIDING II force field to predict T-g for polyimides. Simulated results indicate a good agreement with experimental observations. This was validated here and compared with an estimation approach, "universal connectivity indices method," which made an unacceptable soothsay This study shows that the higher barrier for the bridging bonds between moieties along main chain backbone goes positively with higher T-g. The barrier height can be easily obtained using molecular mechanics. The prediction of T-g for polyimides was thus accelerated.