At the Limits of Simulation: A New Method to Predict Thermal Degradation Behavior in Cyanate Esters and Nanocomposites Using Molecular Dynamics Simulation

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. The thermal degradation temperatures (Td) of a crosslinked cyanurate polymer and a nanocomposite of this containing 5 wt% of covalently bound trisilanolphenol POSS are predicted from molecular modeling and molecular dynamics simulations. The predicted Td values are in agreement with experimentally determined values despite conventional molecular dynamics simulation being unable to model bond breaking events.