Boron Nitride Nanotubes: Force Field Parameterization, Epoxy Interactions, and Comparison with Carbon Nanotubes for High-Performance Composite Materials

Boron nitride nanotubes (BNNTs) are a very promising reinforcement for future high-performance composites because of their excellent thermo-mechanical properties. To take full advantage BNNTs in composite materials, it is necessary to have comprehensive understanding the wetting characteristics various resins. Molecular dynamics (MD) simulations provide an accurate and efficient approach establish contact angle values engineering polymers on surfaces, which offers measure interaction between polymer reinforcement. In this research, MD experiments used determine wettability epoxy systems BNNT surfaces. The reactive interface force field (IFF-R) parameterized utilized accurately describe monomers with surface. effect monomer type, hardener local atomic charges, temperature established. results show that angles decrease increases all epoxy/hardener systems. bisphenol-A-based system demonstrates better surface than bisphenol-F based system. Furthermore, predictions demonstrate these observations validated experimental results, wherein same trends observed macroscopic drops nonwoven nanotube papers. As properties drive resin infusion important manufacturing high-quality BNNT/epoxy nanocomposites applications such as aerospace aeronautical vehicles.