Molecular understanding of the adhesive force between a metal oxide surface and an epoxy resin: Effects of surface water

Takayuki Semoto, Yuta Tsuji, Kazunari Yoshizawa

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

A mechanism of the adhesion interaction between an aluminum oxide surface and an epoxy resin is investigated by using density-functional-theory (DFT) calculations. To understand effects of adsorbed water molecules on the adhesion interaction, hydroxylated aluminum oxide surfaces with adsorbed water molecules are prepared. Geometry optimization is performed for a model of adhesiveadherend complex, which is comprised of a fragment of epoxy resin and a wateradsorbed aluminum oxide surface. DFT calculations demonstrate that hydroxy groups and ether groups of epoxy resin can interact with the adherend surface via a hydrogen-bond network of adsorbed water molecules, which leads to a critical factor in the adhesion interaction. Plots of energy versus vertical distance of the resin from the surface are nicely approximated by the Morse potential. The force required for detachment of the resin from the surface can be estimated from the maximum value of the forcedistance curve, which is obtained from the derivative of the potential energy curve. Obtained results demonstrate that the hydrogen-bond network via adsorbed water molecules significantly affects the adhesion mechanism. The adsorbed water molecules provide a long-distance adhesion interaction but exert little influence over the maximum value of the adhesion force.

Original languageEnglish
Pages (from-to)672-678
Number of pages7
JournalBulletin of the Chemical Society of Japan
Volume85
Issue number6
DOIs
Publication statusPublished - Jun 25 2012

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Epoxy Resins
Surface waters
Oxides
Adhesives
Adhesion
Metals
Aluminum Oxide
Molecules
Water
Density functional theory
Hydrogen bonds
Resins
Morse potential
Potential energy
Ether
Derivatives
Geometry

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

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abstract = "A mechanism of the adhesion interaction between an aluminum oxide surface and an epoxy resin is investigated by using density-functional-theory (DFT) calculations. To understand effects of adsorbed water molecules on the adhesion interaction, hydroxylated aluminum oxide surfaces with adsorbed water molecules are prepared. Geometry optimization is performed for a model of adhesiveadherend complex, which is comprised of a fragment of epoxy resin and a wateradsorbed aluminum oxide surface. DFT calculations demonstrate that hydroxy groups and ether groups of epoxy resin can interact with the adherend surface via a hydrogen-bond network of adsorbed water molecules, which leads to a critical factor in the adhesion interaction. Plots of energy versus vertical distance of the resin from the surface are nicely approximated by the Morse potential. The force required for detachment of the resin from the surface can be estimated from the maximum value of the forcedistance curve, which is obtained from the derivative of the potential energy curve. Obtained results demonstrate that the hydrogen-bond network via adsorbed water molecules significantly affects the adhesion mechanism. The adsorbed water molecules provide a long-distance adhesion interaction but exert little influence over the maximum value of the adhesion force.",
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AU - Semoto, Takayuki

AU - Tsuji, Yuta

AU - Yoshizawa, Kazunari

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N2 - A mechanism of the adhesion interaction between an aluminum oxide surface and an epoxy resin is investigated by using density-functional-theory (DFT) calculations. To understand effects of adsorbed water molecules on the adhesion interaction, hydroxylated aluminum oxide surfaces with adsorbed water molecules are prepared. Geometry optimization is performed for a model of adhesiveadherend complex, which is comprised of a fragment of epoxy resin and a wateradsorbed aluminum oxide surface. DFT calculations demonstrate that hydroxy groups and ether groups of epoxy resin can interact with the adherend surface via a hydrogen-bond network of adsorbed water molecules, which leads to a critical factor in the adhesion interaction. Plots of energy versus vertical distance of the resin from the surface are nicely approximated by the Morse potential. The force required for detachment of the resin from the surface can be estimated from the maximum value of the forcedistance curve, which is obtained from the derivative of the potential energy curve. Obtained results demonstrate that the hydrogen-bond network via adsorbed water molecules significantly affects the adhesion mechanism. The adsorbed water molecules provide a long-distance adhesion interaction but exert little influence over the maximum value of the adhesion force.

AB - A mechanism of the adhesion interaction between an aluminum oxide surface and an epoxy resin is investigated by using density-functional-theory (DFT) calculations. To understand effects of adsorbed water molecules on the adhesion interaction, hydroxylated aluminum oxide surfaces with adsorbed water molecules are prepared. Geometry optimization is performed for a model of adhesiveadherend complex, which is comprised of a fragment of epoxy resin and a wateradsorbed aluminum oxide surface. DFT calculations demonstrate that hydroxy groups and ether groups of epoxy resin can interact with the adherend surface via a hydrogen-bond network of adsorbed water molecules, which leads to a critical factor in the adhesion interaction. Plots of energy versus vertical distance of the resin from the surface are nicely approximated by the Morse potential. The force required for detachment of the resin from the surface can be estimated from the maximum value of the forcedistance curve, which is obtained from the derivative of the potential energy curve. Obtained results demonstrate that the hydrogen-bond network via adsorbed water molecules significantly affects the adhesion mechanism. The adsorbed water molecules provide a long-distance adhesion interaction but exert little influence over the maximum value of the adhesion force.

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