(517a) Utilization of Molecular Simulations in Aerospace Materials: Simulation of Thermoset Resin/Graphite Interactions

Molecular simulations have proven to be useful in improving the understanding of aerospace materials, particularly thermoset resins. Simulations tools such as molecular dynamics have allowed for the exploration of the relationship between monomer structure and bulk properties; relationships which in turn are useful in new resin development. In order to be able to simulate thermoset resins, a resin construction method that allows for a wide variety of monomers to be modeled and results in good property (e.g., density) agreement with experiments was developed. After construction of the resin, simulations methods can be used to estimate bulk properties and explore other behaviors of the resin. Of particular interest is the interaction between resin and graphite surfaces. This presentation will describe the construction method used for thermoset resin modeling, and the simulation of graphite/resin interactions. This recent work in material simulations demonstrates that the future of aerospace materials development includes simulation tools.