Simulating the Pyrolysis of Phenolic Resin Using Reactive Molecular Dynamics

Abstract

Phenolic resin is a thermosetting polymer that has historically been used as a carbon matrix precursor for carbon-carbon composite manufacturing due to its relatively high char yield. However, the complex structural and chemical changes occurring during pyrolysis are difficult to characterize in situ. This work presents a novel method for modeling the pyrolysis processes for a polymerized phenolic resin using reactive molecular dynamics. The characteristics of the pyrolyzed model structures agree with experimental X-ray diffraction studies on glassy carbon matrices, with interplanar spacings of 3.80 ± 0.06 Å and crystallite heights of 10.98 ± 0.35 Å. The resulting structures are free of defects, and the mass densities of 2.01 ± 0.03 g/cm3 and Young’s moduli of 123.29 ± 22 GPa are found to be in reasonable agreement when compared to skeletal mass densities of glassy carbon and Young’s moduli of nanoscale glassy carbon thin films, respectively