Abstract
Molecular dynamics (MD) simulations offer insights into high-performance polymer attributes and assist in creating novel materials. However, simulating cyanate resin systems remains a challenge due to the complexities of triazine ring formation. While earlier research efforts have been made, a consistent procedure for analyzing cyanate resins remains elusive. This research introduces a precise and replicable method for modeling cyanate resin systems, focusing on triazine ring formation processes. The technique combines a crosslinking method, a unique ring-formation algorithm, and a protocol for MD simulations. Using Bisphenol A dicyanate ester (BPACN) as the monomer, a polymer model is created. Predicted attributes like a glass transition temperature of 298.7 ± 3.7 °C and a Young's modulus of 2.95 ± 0.22 GPa align well with experimental data. This innovative method offers a blueprint for other triazine ring formations.
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