Molecular Dynamics Study on the Thermal Aspects of the Effect of Water Molecules at the Adhesive Interface on an Adhesive Structure

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

The presence of adsorbed water on hydrophilic solid surfaces should be taken into account, especially in humid environments. It significantly reduces the adhesive strength between the epoxy resin and the adherend surface. Here, the adhesion structure of interfacial water sandwiched between bisphenol A epoxy resin and a hydroxylated silica (001) surface is investigated with microsecond molecular dynamics simulations. Specifically, interfacial water layers with initial thicknesses of 7.5, 10, and 20 Å are modeled. The density curves of water and the diglycidyl ether of bisphenol A show that at room temperature, the surface of the silica with hydroxyl groups is completely covered with a thick layer of water. For water layers thinner than 10 Å, the density of epoxy resin on the silica surface increases when the system is heated and does not return to the original density when the system is cooled. Furthermore, calculation of the interaction energy revealed that the exclusion of water from the hydroxylated surface by epoxy resin during heating can contribute to the increase in the adhesive interaction between the epoxy resin and the silica surface with hydroxyl groups.

Original languageEnglish
Pages (from-to)14724-14732
Number of pages9
JournalLangmuir
Volume37
Issue number50
DOIs
Publication statusPublished - Dec 21 2021

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry

Fingerprint

Dive into the research topics of 'Molecular Dynamics Study on the Thermal Aspects of the Effect of Water Molecules at the Adhesive Interface on an Adhesive Structure'. Together they form a unique fingerprint.

Cite this