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

24 August 2021, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

Computational Materials
Molecular Dynamics
Interface
Interphase
Thermosets
High-performance polymers
Flattened CNTs

Supplementary materials

Title
Description
Actions
Title
Supporting Information
Description
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.
Actions

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.