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Molecular Modeling Of Aerospace Polymer Matrices Including Carbon Nanotube-Enhanced Epoxy, Matthew Radue

Dissertations, Master's Theses and Master's Reports

Carbon fiber (CF) composites are increasingly replacing metals used in major structural parts of aircraft, spacecraft, and automobiles. The current limitations of carbon fiber composites are addressed through computational material design by modeling the salient aerospace matrix materials. Molecular Dynamics (MD) models of epoxies with and without carbon nanotube (CNT) reinforcement and models of pure bismaleimides (BMIs) were developed to elucidate structure-property relationships for improved selection and tailoring of matrices.

The influence of monomer functionality on the mechanical properties of epoxies is studied using the Reax Force Field (ReaxFF). From deformation simulations, the Young’s modulus, yield point, and Poisson’s ratio …