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Water-Mediated Epoxy/Surface Adhesion: Understanding the Interphase Region.

ABSTRACT: Epoxy resins coatings are commonly found in corrosion protection coatings but the presence of water can affect their adhesion to the substrate, often weakening the adhesion of the coating to the solid, reducing its efficiency. Nevertheless, small amounts of water can enhance the epoxy/substrate interactions. In this work, the interphase region of an epoxy precursor and metal oxide substrates is investigated using molecular simulations and it is found that water accumulates between the epoxy layer and the solid substrate. At high water concentrations (9 wt %) the interaction between the epoxy precursor and the solid surface is weakened regardless of the nature of the solid, but at low water concentrations the nature of the solid surface becomes important. For hematite, the presence of water decreases the strength of adhesion but for goethite the presence of a small amount of water (3 wt %) enhances the adhesion to the surface resulting in a densification at the interface.

SUBMITTER: Wand CR

PROVIDER: S-EPMC10091763 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature

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Water-Mediated Epoxy/Surface Adhesion: Understanding the Interphase Region.

Wand Charlie R CR Gibbon Simon S Visser Peter P Siperstein Flor R FR

Chemistry (Weinheim an der Bergstrasse, Germany) 20221001 68

Epoxy resins coatings are commonly found in corrosion protection coatings but the presence of water can affect their adhesion to the substrate, often weakening the adhesion of the coating to the solid, reducing its efficiency. Nevertheless, small amounts of water can enhance the epoxy/substrate interactions. In this work, the interphase region of an epoxy precursor and metal oxide substrates is investigated using molecular simulations and it is found that water accumulates between the epoxy laye ...[more]

PMID: 36040291

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Project description:Adhesion interaction of epoxy resin with the basal surfaces of h-BN and graphite is investigated with the first-principles density functional theory calculations in conjunction with the dispersion correction. The h-BN/epoxy and graphite/epoxy interfaces play an important role in producing nanocomposite materials with excellent thermal dissipation properties. The epoxy resin structure is simulated by using four kinds of fragmentary models. Their structures are optimized on the h-BN and graphite surfaces after an annealing simulation. The distance between the epoxy fragment and the surface is about 3 Å. At the interface between h-BN and epoxy resin, no H-bonding formation is observed, though one could expect that the active functional groups of epoxy resin, such as hydroxyl (-OH) group, would be involved in a hydrogen-bonding interaction with nitrogen atoms of the h-BN surface. The adhesion energies for the two interfaces are calculated, showing that these two interfaces are characterized by almost the same strength of adhesion interaction. To obtain the adhesion force-separation curve for the two interfaces, the potential energy surface associated with the detachment of the epoxy fragment from the surface is calculated with the help of the nudged elastic band method and then the adhesion force is obtained by using either the Morse-potential approximation or the Hellmann-Feynman force calculation. The results from both methods agree with each other. The maximum adhesion force for the h-BN/epoxy interface is as high as that for the graphite/epoxy interface. To better understand this result, a force-decomposition analysis is carried out, and it has been disclosed that the adhesion forces working at both interfaces mainly come from the dispersion force. The trend of increase in the C 6 parameters used for the dispersion correction for the atoms included in the h-BN or graphite surface is in the order: N < C < B, which reasonably explains why the strengths of the dispersion forces operating at the two interfaces are similar. Also, the electron localization function analysis can explain why the h-BN surface cannot form an H bond with the hydroxyl group in epoxy resin.

Dataset Information

Water-Mediated Epoxy/Surface Adhesion: Understanding the Interphase Region.

Publications

Water-Mediated Epoxy/Surface Adhesion: Understanding the Interphase Region.

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