Molecular understanding of the adhesive interactions between silica surface and epoxy resin: Effects of interfacial water

Chisa Higuchi, Hiromasa Tanaka, Kazunari Yoshizawa

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)164-171
Number of pages8
JournalJournal of Computational Chemistry
Volume40
Issue number1
DOIs
Publication statusPublished - Jan 5 2019

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Computational Mathematics

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