Di(cyanate ester)s are thermosetting materials used as high-temperature resins for composites in high-performance alternative energy, electronics, and aerospace applications. The di(cyanate ester) monomers crosslink via cyclotrimerization to form a triazine ring as the crosslink junction, leading to a highly crosslinked system. Modeling of thermosetting materials has largely been dominated by epoxy-based systems, while di(cyanate ester) systems have not been explored due in part to their complex crosslinking mechanism. A series of di(cyanate ester) resins was modeled using the Materials Science Suite from Schrodinger, LLC. A distance-based and highly modular crosslinking algorithm allows for diverse crosslinking chemistries, including di(cyanate ester) monomers, to be explored. Calculation of thermophysical properties like density, coefficient of thermal expansion (CTE), and glass transition temperature are possible. These properties, as well as the crosslinking mechanism and challenges therein, will be discussed.

Molecular modeling of polycyanurates to predict thermophysical properties

2019 Fall National Meeting

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