Polycyanurates <i>via</i> Molecular Dynamics: <i>In Situ</i> Crosslinking from Di(Cyanate Ester) Resins and Model Validation through Comparison to Experiment
Levi M. J. Moore, Neil D. Redeker, Andrea Browning, Jeffrey M. Sanders, Kamran B. Ghiassi
Abstract
Molecular dynamics simulations were used to explore two crosslinking mechanisms for in situ formation of polycyanurate thermoset models. Model validation was achieved by comparison of simulated thermophysical properties to experimental values from previous works. Predicted density and coefficient of thermal expansion for the polycyanurate systems agree well with the literature. Glass transition temperature (Tg) and water uptake simulations were also consistent with the literature after applying a correction constant. Radial distribution function analysis showed that the absorbed water molecules tended to aggregate in void spaces, specifically around the phenol catalyst, unreacted chain ends, and triazine crosslink moieties. The localization of water around these moieties, as opposed to the canonical bridgehead, suggests an alternative mechanism previously not observed via experimental methods.