Prediction of the Interfacial Properties of High-Performance Polymers and Flattened CNT-Reinforced Composites Using Molecular Dynamics

PP Deshpande and MS Radue and P Gaikwad and S Bamane and SU Patil and WA Pisani and GM Odegard, LANGMUIR, 37, 11526-11534 (2021).

DOI: 10.1021/acs.langmuir.1c01800

The next generation of ultrahigh-strength composites for structural components of vehicles for manned missions to deep space will likely incorporate flattened carbon nanotubes (flCNTs). With a wide range of high-performance polymers to choose from as the matrix component, efficient and accurate computational modeling can be used to efficiently downselect compatible resins and provide critical physical insight into the flCNT/polymer interface. In this study, molecular dynamics simulation is used to predict the interaction energy, frictional sliding resistance, and mechanical binding of flCNT/polymer interfaces for epoxy, bismaleimide (BMI), and benzoxazine high-performance resins. The results indicate that BMI has a stronger interfacial interaction and transverse tension binding with flCNT interfaces, while benzoxazine demonstrates the strongest levels of interfacial friction resistance.

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