Interfacial modeling of flattened CNT composites with cyanate ester and PEEK polymers

Flattened carbon nanotubes (flCNTs) are a promising form of composite material reinforcement because their capacity for self-assembly and packing efficiency, which could ultimately lead to improved thermo-mechanical properties relative current state-of-the-art materials. An important design parameter materials is the choice polymer matrix , as characteristics reinforcement/polymer interface can have significant effect on bulk-level properties. Because flCNT-based composites too expensive develop via experimental trail-and-error approaches, goal this research use computational methods drive efficient selection. Molecular dynamics modeling used predict flCNT/polymer thermoplastic resin (polyether ether ketone - PEEK), two thermosetting resins (fluorinated non-fluorinated cyanate esters). For each system interfacial interaction energy, flCNT shearing friction, transverse tension strength predicted. While PEEK esters demonstrate superior energies (23.1% 11.4% higher, respectively) compared fluorinated ester, ester has significantly higher resistance with surface (125% than ester). In pull-apart simulations, demonstrates highest peak (8.53% ester), while exhibits toughness stiffness (12.8% 4.89% respectively, Given equal weight, these predictions show that best overall compatibility flCNTs.