Adhesion of Epoxy Resin with Hexagonal Boron Nitride and Graphite

Tsuji, Yuta; Kitamura, Y.; Someya, Masao; Takano, Toshihiko; Yaginuma, Michio; Nakanishi, Kohei; Yoshizawa, Kazunari

doi:10.1021/acsomega.9b00129

Cited by 52 publications

(65 citation statements)

References 73 publications

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“…The potential energy curve is plotted in 0.1 Å increments. As in many previous studies, 8 − 12 , 17 , 21 , 22 , 27 − 29 there is one inflection point in the curve. The curve was fitted using the Morse potential shown in eq 1 .…”

Section: Resultssupporting

confidence: 75%

Peel Adhesion Strength between Epoxy Resin and Hydrated Silica Surfaces: A Density Functional Theory Study

2022

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Adhesive strength is known to change significantly depending on the direction of the force applied. In this study, the peel and tensile adhesive forces between the hydroxylated silica (001) surface and epoxy resin are estimated based on quantum chemical calculations. Here, density functional theory (DFT) with dispersion correction is used. In the peel process, the epoxy resin is pulled off from the terminal part, while in the tensile process, the entire epoxy resin is pulled off vertically. As a result of these calculations, the maximum adhesive force in the peel process is decreased to be about 40% of that in the tensile process. The adhesion force–displacement curve for the peeling process shows two characteristic peaks corresponding to the process where the adhesive molecule horizontally oriented to the surface shifts to a vertical orientation to the surface and the process where the vertical adhesive molecule is dissociated from the surface. Force decomposition analysis is performed to further understand the peel adhesion force; the contribution of the dispersion force is found to be slightly larger than that of the DFT force. This feature is common to the tensile process as well. Each force in the peel process is about 40% smaller than the corresponding force in the tensile process.

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Section: Resultssupporting

confidence: 75%

Peel Adhesion Strength between Epoxy Resin and Hydrated Silica Surfaces: A Density Functional Theory Study

2022

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“…Our previous study has investigated the adhesion of an epoxy fragment with the hydrophobic surface of hexagonal boron nitride: the interaction exerted at the interface is predominantly derived from dispersion forces. 25 The large contribution of dispersion energy to the adhesion of benzene investigated in the present study supports the idea that benzene rings are adsorbed on surfaces primarily through dispersion interactions. Compared to benzene adsorption, the ratios of Δ E disp to Δ E ad for the adsorption of water indicate a relatively low contribution of dispersion energy to adhesion energy.…”

Section: Results and Discussionsupporting

confidence: 86%

Role of Hydrogen-Bonding and OH−π Interactions in the Adhesion of Epoxy Resin on Hydrophilic Surfaces

2020

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Epoxy resin adhesives are widely used for joining metal alloys in various industrial fields. To elucidate the adhesion mechanism microscopically, we investigated the interfacial interactions of epoxy resin with hydroxylated silica (0 0 1) and γ-alumina (0 0 1) surfaces using periodic density functional theory calculations as well as density of states (DOS) and crystal orbital Hamilton population (COHP) analyses. To better understand the interfacial interactions, we employed and analyzed water and benzene molecules as hydrophilic and hydrophobic adsorbates, respectively. Structural features and calculated adhesion energies reveal that these small adsorbates have a higher affinity for the γ-alumina surface than that for the silica surface, while a fragmentary model for the epoxy resin exhibits a strong interaction with the silica surface. This discrepancy suggests that the structural features of the hydroxylated silica surface dictate its affinity to a specific species. Partial DOS and COHP curves provide evidence for the presence of OH−π interactions between the OH groups on the surfaces and the benzene rings of the epoxy resin fragments. The orbital interaction energies of the H-bonding and OH−π interactions evaluated from the integrated COHP indicate that the OH−π interaction is a nonnegligible origin of the adhesion interaction, even when polymers with hydrophobic benzene rings are adsorbed on hydroxylated surfaces.

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“…Many experimental and theoretical studies have shown that the hydrogen bond formed by the hydroxyl group and the ether group is involved in an important interaction in the adhesion mechanism. − Benzene rings can provide corrosion resistance and good thermal properties. Recent theoretical studies have shown that these rings in epoxy resins can interact with both hydrophilic and hydrophobic surfaces via OH−π interactions and π–π stacking, respectively. The epoxy group with its three-membered ring structure serves as a cross-linking site with curing agents and other materials .…”

Section: Introductionmentioning

confidence: 99%

“…5−16 Benzene rings can provide corrosion resistance and good thermal properties. Recent theoretical studies have shown that these rings in epoxy resins can interact with both hydrophilic and hydrophobic surfaces via OH−π interactions 17 and π−π stacking, 18 respectively. The epoxy group with its threemembered ring structure serves as a cross-linking site with curing agents and other materials.…”

Section: ■ Introductionmentioning

confidence: 99%

Molecular Dynamics Study on the Thermal Aspects of the Effect of Water Molecules at the Adhesive Interface on an Adhesive Structure

2021

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The presence of adsorbed water on hydrophilic solid surfaces should be taken into account, especially in humid environments. It significantly reduces the adhesive strength between the epoxy resin and the adherend surface. Here, the adhesion structure of interfacial water sandwiched between bisphenol A epoxy resin and a hydroxylated silica (001) surface is investigated with microsecond molecular dynamics simulations. Specifically, interfacial water layers with initial thicknesses of 7.5, 10, and 20 Å are modeled. The density curves of water and the diglycidyl ether of bisphenol A show that at room temperature, the surface of the silica with hydroxyl groups is completely covered with a thick layer of water. For water layers thinner than 10 Å, the density of epoxy resin on the silica surface increases when the system is heated and does not return to the original density when the system is cooled. Furthermore, calculation of the interaction energy revealed that the exclusion of water from the hydroxylated surface by epoxy resin during heating can contribute to the increase in the adhesive interaction between the epoxy resin and the silica surface with hydroxyl groups.Article pubs.acs.org/Langmuir

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Adhesion of Epoxy Resin with Hexagonal Boron Nitride and Graphite

Cited by 52 publications

References 73 publications

Peel Adhesion Strength between Epoxy Resin and Hydrated Silica Surfaces: A Density Functional Theory Study

Peel Adhesion Strength between Epoxy Resin and Hydrated Silica Surfaces: A Density Functional Theory Study

Role of Hydrogen-Bonding and OH−π Interactions in the Adhesion of Epoxy Resin on Hydrophilic Surfaces

Molecular Dynamics Study on the Thermal Aspects of the Effect of Water Molecules at the Adhesive Interface on an Adhesive Structure

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