ArticleNanomaterials (Basel, Switzerland)2023
Probing the Influence of Surface Chemical Functionalization on Graphene Nanoplatelets-Epoxy Interfacial Shear Strength Using Molecular Dynamics.
Article in Nanomaterials (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- A molecular dynamics study on anticorrosion properties of graphene/epoxy nanocomposites in NaCl medium.RSC advances · 2026Article
- Molecular dynamics investigation of interfacial energy and mechanical behavior in braid-reinforced hollow fiber membranes.Scientific reports · 2026Article
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4 authors.
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Abstract
In this work, a characterization study of the interfacial interaction between different types of graphene nanoplatelets and an epoxy matrix is computationally performed. To quantify the discrete mutual graphene-epoxy "interfacial interaction energy" (IIE) within the nanocomposite, molecular dynamics simulations with a reactive force field are performed on a localized model of the suggested nanocomposite. Pull-out molecular dynamics simulations are also performed to predict the interfacial shear strength between the two constituents. The results indicate a significant increase in interfacial adhesion of functionalized nanoplatelets with the hosting epoxy matrix relative to virgin graphene nanoplatelets. The obtained results also demonstrate a dramatic increase in the interfacial interaction energy (IIE) (up to 570.0%) of the functionalized graphene/epoxy nanocomposites relative to the unmodified graphene/epoxy nanocomposites. In the same context, the surface functionalization of graphene nanoplatelets with the polymer matrix leads to a significant increase in the interfacial shear strength (ISS) (up to 750 times). The reported findings in this paper are essential and critical to producing the next generation of lightweight and ultra-strong polymer-based nanocomposite structural materials.
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