Density-Functional Tight-Binding Study on the Effects of Interfacial Water in the Adhesion Force between Epoxy Resin and Alumina Surface

Kazunari Yoshizawa, Hiroyuki Murata, Hiromasa Tanaka

研究成果: ジャーナルへの寄稿記事

抄録

Adhesion is one of the most interesting subjects in interface phenomena from the viewpoint of wide-range applications as well as basic science. Interfacial water has significant effects on coatings, adhesives, and fiber-reinforced polymer composites, often causing adhesion loss. The way of thinking based on quantum mechanics is essential for a better understanding of physical and chemical properties of adhesive interfaces. In this work, the molecular mechanism of the adhesion interaction between epoxy resin and hydroxylated alumina surface in the presence of interfacial water molecules is investigated by using density-functional tight-binding calculations. Periodic slab model calculations demonstrate that hydrogen bond is an important factor at the adhesion interface. Effects of interfacial water molecules located between epoxy resin and hydroxylated alumina surface are assessed by using a dry model without interfacial water and wet models with water layers of 3, 6, and 9 Å thicknesses. Interesting first- and second-layer structures are observed in the distribution of interfacial water molecules in the tight space between the adhesive and adherend. Energy plots with respect to the displacement of epoxy resin from the alumina surface are nicely approximated by the Morse potential. The adhesion force and stress are theoretically obtained by differentiating the potential curve with respect to the displacement of epoxy resin. Computational results show that the adhesion force and stress are significantly weakened with an increase in the thickness of interfacial water layer. Thus, interfacial water molecules have a clue as to the role of water in the loss of adhesion.

元の言語英語
ページ(範囲)14428-14438
ページ数11
ジャーナルLangmuir
34
発行部数47
DOI
出版物ステータス出版済み - 11 27 2018

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Epoxy Resins
Aluminum Oxide
epoxy resins
Epoxy resins
adhesion
Alumina
Adhesion
aluminum oxides
Water
water
adhesives
Adhesives
Molecules
molecules
Morse potential
Quantum theory
chemical properties
Chemical properties
quantum mechanics
Hydrogen bonds

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry

これを引用

Density-Functional Tight-Binding Study on the Effects of Interfacial Water in the Adhesion Force between Epoxy Resin and Alumina Surface. / Yoshizawa, Kazunari; Murata, Hiroyuki; Tanaka, Hiromasa.

:: Langmuir, 巻 34, 番号 47, 27.11.2018, p. 14428-14438.

研究成果: ジャーナルへの寄稿記事

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