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

06 August 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


The next generation of ultra-high 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 down-select compatible resins, drive the design of these composites by predicting interface behavior, 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 the BMI has stronger interfacial interaction and transverse tension binding with flCNT interfaces, while the benzoxazine demonstrates the strongest levels of interfacial friction resistance. Comparison of these results with similar results from the literature for other high-performance resins indicates that BMI demonstrates the best overall compatibility with flCNTs for use in high-performance structural composites.


Computational Materials
Molecular Dynamics
High-performance polymers
Flattened CNTs

Supplementary materials

Supporting Information
The document (PDF) includes details on the polymerization for the three resin systems, the configuration of all the nanocomposite models, qualitative analysis on BMPM planarization, and additional details on the frictional resistance results.


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