Despite their inability to model bond breaking molecular dynamics simulations are shown to predict thermal degradation temperatures of polycyanurate (cyanate ester) homopolymers and nanocomposites in very close agreement with experimental data. Simulated polymer density, used to predict Tg also shows a reduction within the same temperature range as experimental values for the thermal degradation.

Cover: Molecular modeling and molecular dynamics simulations are shown to be capable of predicting the thermal degradation temperature of crosslinked thermosetting polymers and nanocomposites produced therefrom. Further details can be found in the article by A. Baggott, J. R. Bass, S. A. Hall, I. Hamerton, B. J. Howlin,* L. Mooring, and D. Sparks http://doi.wiley.com/10.1002/mats.201300141.