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

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 comp...

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Bibliographic Details
Published in:Langmuir 2021-10, Vol.37 (39), p.11526-11534
Main Authors: Deshpande, Prathamesh P., Radue, Matthew S., Gaikwad, Prashik, Bamane, Swapnil, Patil, Sagar U., Pisani, William A., Odegard, Gregory M.
Format: Article
Language:English
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Summary: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.
ISSN:0743-7463
1520-5827
DOI:10.1021/acs.langmuir.1c01800