Prediction of polyimide materials with high glass-transition temperatures

The prediction of chemical structures that possess higher glass-transition temperatures (T-g's) is crucial for designing polyimides. Because of a lack of suitable parameters, several estimation methods cannot be used for this purpose. In this study, therefore, we used molecular dynamic simulation with the DREIDING II force field to predict Tg's for polyimides. Simulated results indicated a good agreement with experimental observations. A barrier analysis of the bridging bonds between moieties along the main-chain backbone showed a correlation between T-g and the barrier height. This proved to be helpful in a preliminary selection before the molecular dynamic simulation for accelerating the process of research and development on new polyimides. (C) 2001 John Wiley & Sons, Inc.