Reactive Molecular Dynamics Mechanical Properties Prediction of Furan Resin

Document Type

Conference Proceeding

Publication Date



Department of Mechanical Engineering-Engineering Mechanics


During the reentry of aerospace vehicles into the earth's atmosphere, the outer shell surface temperature can reach up to 2700°C, which would melt or degrade most materials. The high temperatures that aerospace vehicles face during reentry mean that these vehicles need a thermal protection system (TPS) to shield the rest of the structure and occupants. There are many categories of thermal protection systems and many materials have been used over the years, but the most notable are carbon-carbon composites (CCC). CCCs are usually manufactured by curing a polymer in a fiber preform and then heat-treating the composite until all non-carbon atoms are burnt out. Due to the complexity, it is desired to model the polymerization and carbonization process to fine-tune composite materials. The first step in modeling a CCC involves the polymerization of precursor material, and an atomistic model is to model the polymerization. Therefore, reactive molecular dynamics (MD) has been used to model the polymerization of precursor material. The precursor material selected for benchmarking and validation is furan resin (polyfurfuryl alcohol - PFA). Furan resin has been of interest for CCC ablatives since the 1950s due to its ability to achieve relatively high carbon yields, which reduces the number of carbonization cycles. Furan resin has also found uses in adhesives, corrosion protection, fuel propellants, and foundry molds. In this paper, you will find experimental curing of furan resin and an MD modeling approach for polymerization of furan resin.

Publication Title

Proceedings of the American Society for Composites - 37th Technical Conference, ASC 2022