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: Contribution to journalArticle査読

16 被引用数 (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.

本文言語英語
ページ(範囲)164-171
ページ数8
ジャーナルJournal of Computational Chemistry
40
1
DOI
出版ステータス出版済み - 1 5 2019

All Science Journal Classification (ASJC) codes

  • 化学 (全般)
  • 計算数学

フィンガープリント

「Molecular understanding of the adhesive interactions between silica surface and epoxy resin: Effects of interfacial water」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル