Molecular understanding of the adhesive interactions between silica surface and epoxy resin

Effects of interfacial water

Chisa Higuchi, Hiromasa Tanaka, Kazunari Yoshizawa

研究成果: ジャーナルへの寄稿記事

2 引用 (Scopus)

抄録

The molecular mechanism of the adhesion between silica surface and epoxy resin under atmospheric conditions is investigated by periodic density-functional-theory (DFT) calculations. Slab models of the adhesion interface were built by integrating a fragment of epoxy resin and hydroxylated (0 0 1) surface of α-cristobalite in the presence of adsorbed water molecules. Effects of adsorbed water on the adhesion interaction are evaluated on the basis of geometry-optimized structures, adhesion energies, and forces. Calculated results demonstrate that adsorbed water molecules significantly reduce both the adhesion energies and forces of the silica surface–epoxy resin interface. The reduction of adhesion properties can be associated with structural deformation of water molecules confined in the tight space between the adhesive and adherend as well as structural flexibility of the hydrogen-bonding network in the interfacial region during detachment of the epoxy resin from the hydrophilic silica surface.

元の言語英語
ページ(範囲)164-171
ページ数8
ジャーナルJournal of Computational Chemistry
40
発行部数1
DOI
出版物ステータス出版済み - 1 5 2019

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Epoxy Resins
Epoxy Resin
Adhesives
Adhesion
Silica
Epoxy resins
Silicon Dioxide
Water
Interaction
Molecules
Energy
Density Functional
Hydrogen
Density functional theory
Hydrogen bonds
Fragment
Resins
Flexibility
Geometry
Demonstrate

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Computational Mathematics

これを引用

Molecular understanding of the adhesive interactions between silica surface and epoxy resin : Effects of interfacial water. / Higuchi, Chisa; Tanaka, Hiromasa; Yoshizawa, Kazunari.

:: Journal of Computational Chemistry, 巻 40, 番号 1, 05.01.2019, p. 164-171.

研究成果: ジャーナルへの寄稿記事

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