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Molecular understanding of the adhesive interactions between silica surface and epoxy resin: Effects of interfacial water
- Source :
- Journal of Computational Chemistry. 40:164-171
- Publication Year :
- 2018
- Publisher :
- Wiley, 2018.
-
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. © 2018 Wiley Periodicals, Inc.
- Subjects :
- Surface (mathematics)
Materials science
010304 chemical physics
Hydrogen bond
General Chemistry
Adhesion
Epoxy
010402 general chemistry
01 natural sciences
0104 chemical sciences
Computational Mathematics
Adsorption
Chemical engineering
visual_art
0103 physical sciences
Slab
visual_art.visual_art_medium
Molecule
Adhesive
Subjects
Details
- ISSN :
- 01928651
- Volume :
- 40
- Database :
- OpenAIRE
- Journal :
- Journal of Computational Chemistry
- Accession number :
- edsair.doi...........ca992df61f356b9174d21f318b70d60c