Prediction of polyimide materials with high glass‐transition temperatures

Abstract

Abstract 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 T g '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. © 2001 John Wiley & Sons, Inc. J Polym Sci Part B: Polym Phys 39: 2243–2251, 2001