MD Modeling of Epoxy-base Nanocomposites Reinforced with Functionalized Graphene Nanoplatelets

Mahmud, Hashim Al; Radue, Matthew S.; Chinkanjanarot, Sorayot; Odegard, Gregory M.

doi:10.12783/asc34/31377

Cited by 2 publications

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“…Table 2 includes the atomistic data and molecular structure parameters used in simulating the nanocomposite MD models. Additional details on the MD modeling and analysis can be found elsewhere [35,40]. The atomistic data used in establishing the MD models are given in Table 1, which contains a detailed list of the number of atoms, number of functional groups, and parameters used in the simulated MD models.…”

Section: Materials and Modelingmentioning

confidence: 99%

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Probing the Influence of Surface Chemical Functionalization on Graphene Nanoplatelets-Epoxy Interfacial Shear Strength Using Molecular Dynamics

et al. 2023

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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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Section: Materials and Modelingmentioning

confidence: 99%

Section: Materials and Modelingmentioning

confidence: 99%