Mechanical properties prediction of phenolic resin: a molecular dynamics study

Carbon-carbon composites (CCCs) widely used in the aerospace and automotive industries due to their excellent mechanical and thermal properties. Phenolic resins have a relatively high carbon yield, which makes them a suitable candidate for CCCs manufacturing. Molecular Dynamics (MD) can further reduce costs by predicting properties of a material before manufacturing and testing. In the present work, a Molecular Dynamics (MD) model of a crosslinked phenolic resin was developed to predict mechanical properties by implementing the fix bond/react algorithm in LAMMPS. The predicted mass density (ρ) and Young’s Modulus (E) agree well with experimental values and highlights the validity of the topologybased approach to building stable molecular models of phenolic resins.