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 wi
th the DREIDING II force field to predict Tg's for polyimides. Simulated re
sults indicated a good agreement with experimental observations. A barrier
analysis of the bridging bonds between moieties along the main-chain backbo
ne showed a correlation between T-g and the barrier height. This proved to
be helpful in a preliminary selection before the molecular dynamic simulati
on for accelerating the process of research and development on new polyimid
es. (C) 2001 John Wiley & Sons, Inc.