Theoretical and Computational Chemistry

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



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.

Version notes

Updated the Modeling section to include fewer details. All the detailed modeling steps are now moved to the SI. Some additional text has been added to the Introduction and other sections to improve the narrative of the manuscript. Figures have been shuffled to limit the total number in the main document to 10, and the rest have been moved to the SI.


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Supplementary material

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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.