Reactive Molecular Dynamics Simulations of the Furan Pyrolysis Process for Carbon-Carbon Composite Fabrication

Carbon-Carbon composites (C/C composites) are an excellent thermal protection system for aerospace vehicles. The matrix material of most C/C composites, glassy carbon (GC), demonstrates excellent thermal stability and mechanical response with low mass densities. Although GC materials have been in development and use for decades, molecular simulation protocols need to be developed to accelerate the optimization of processing cycles and to drive the development of the next generation of C/C composites. This research aims to establish molecular dynamics (MD) simulation protocols to accurately predict the evolution of the molecular structure and properties of furan resin during the pyrolysis processes that convert the polymer into a GC material. MD workflows are developed using a reactive force field to simulate the evolution of the molecular structure, mass density, and elastic properties of furan resin-derived GC. MD simulation parameters are optimized, and the predicted structures and properties are shown to agree with experimental measurements from the literature. The modeling methodology established in this work can provide guidance in driving the development of the next-generation C/C composite precursor chemistries.