Theoretical and Computational Chemistry

Force field parameterization and molecular dynamics simulation of epoxy resin interaction with boron nitride nanotube surfaces



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 of BNNTs in composite materials, it is necessary to have a comprehensive understanding of the wetting characteristics of various high-performance resins. Molecular dynamics (MD) simulation provides an accurate and efficient approach to establish the contact angle values of engineering polymers on reinforcement surfaces. In this research, MD simulations are used to predict the contact angle values of different epoxy systems on a BNNT surface. A reactive INTERFACE force field was parameterized and utilized in the simulations to accurately describe the interaction of the epoxy monomers with the BNNT surface. The effect of epoxy monomer type, hardener type, and temperature on the contact angle is established. The results show that contact angles decrease with increases in temperature for all the epoxy/hardener systems. The bisphenol-A based epoxy system demonstrates better wettability with the BNNT surface than the bisphenol-f based epoxy system. As wetting properties drive the resin infusion in the reinforcement materials, these results are important for the future manufacturing of high-quality BNNT/epoxy nanocomposites for high-performance applications.


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