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

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)14428-14438
Number of pages11
JournalLangmuir
Volume34
Issue number47
DOIs
Publication statusPublished - Nov 27 2018

Fingerprint

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

Cite this

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.

In: Langmuir, Vol. 34, No. 47, 27.11.2018, p. 14428-14438.

Research output: Contribution to journalArticle

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