Molecular understanding of the adhesive force between a metal oxide surface and an epoxy resin

Takayuki Semoto, Yuta Tsuji, Kazunari Yoshizawa

Research output: Contribution to journalArticle

61 Citations (Scopus)

Abstract

A mechanism of the adhesion between an aluminum oxide surface and an epoxy resin is investigated by using density functional theory (DFT) calculations. Force field simulations are carried out for a better understanding of the dynamic behavior of the resin on the surface and for constructing models for DFT calculations. Stable structures of a resinsurface complex, adhesion energies, and details about interaction sites are obtained from geometry optimizations for some models based on DFT calculations with a plane-wave basis set and periodic boundary conditions. DFT calculations reveal that hydroxyl groups of the epoxy resin interact with the surface of aluminum oxide to form hydrogen bonds, which work as a main force for the adhesion. Plots of energy versus vertical distance of the resin from the surface are nicely approximated by the Morse potential. The force required for detachment of the resin from the surface can be estimated from the maximum value of the force-distance curve, which is obtained from the derivative of the potential energy curve. Obtained results demonstrate that hydrogen bonds play a central role for the adhesion between an aluminum oxide surface and an epoxy resin.

Original languageEnglish
Pages (from-to)11701-11708
Number of pages8
JournalJournal of Physical Chemistry C
Volume115
Issue number23
DOIs
Publication statusPublished - Jun 16 2011

Fingerprint

Epoxy Resins
epoxy resins
Epoxy resins
Oxides
adhesives
metal oxides
Adhesives
Metals
Density functional theory
Aluminum Oxide
adhesion
Adhesion
resins
density functional theory
Resins
aluminum oxides
Aluminum
Hydrogen bonds
Morse potential
hydrogen bonds

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Molecular understanding of the adhesive force between a metal oxide surface and an epoxy resin. / Semoto, Takayuki; Tsuji, Yuta; Yoshizawa, Kazunari.

In: Journal of Physical Chemistry C, Vol. 115, No. 23, 16.06.2011, p. 11701-11708.

Research output: Contribution to journalArticle

@article{863adf3af6d646c3b437452ba2828068,
title = "Molecular understanding of the adhesive force between a metal oxide surface and an epoxy resin",
abstract = "A mechanism of the adhesion between an aluminum oxide surface and an epoxy resin is investigated by using density functional theory (DFT) calculations. Force field simulations are carried out for a better understanding of the dynamic behavior of the resin on the surface and for constructing models for DFT calculations. Stable structures of a resinsurface complex, adhesion energies, and details about interaction sites are obtained from geometry optimizations for some models based on DFT calculations with a plane-wave basis set and periodic boundary conditions. DFT calculations reveal that hydroxyl groups of the epoxy resin interact with the surface of aluminum oxide to form hydrogen bonds, which work as a main force for the adhesion. Plots of energy versus vertical distance of the resin from the surface are nicely approximated by the Morse potential. The force required for detachment of the resin from the surface can be estimated from the maximum value of the force-distance curve, which is obtained from the derivative of the potential energy curve. Obtained results demonstrate that hydrogen bonds play a central role for the adhesion between an aluminum oxide surface and an epoxy resin.",
author = "Takayuki Semoto and Yuta Tsuji and Kazunari Yoshizawa",
year = "2011",
month = "6",
day = "16",
doi = "10.1021/jp202785b",
language = "English",
volume = "115",
pages = "11701--11708",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "23",

}

TY - JOUR

T1 - Molecular understanding of the adhesive force between a metal oxide surface and an epoxy resin

AU - Semoto, Takayuki

AU - Tsuji, Yuta

AU - Yoshizawa, Kazunari

PY - 2011/6/16

Y1 - 2011/6/16

N2 - A mechanism of the adhesion between an aluminum oxide surface and an epoxy resin is investigated by using density functional theory (DFT) calculations. Force field simulations are carried out for a better understanding of the dynamic behavior of the resin on the surface and for constructing models for DFT calculations. Stable structures of a resinsurface complex, adhesion energies, and details about interaction sites are obtained from geometry optimizations for some models based on DFT calculations with a plane-wave basis set and periodic boundary conditions. DFT calculations reveal that hydroxyl groups of the epoxy resin interact with the surface of aluminum oxide to form hydrogen bonds, which work as a main force for the adhesion. Plots of energy versus vertical distance of the resin from the surface are nicely approximated by the Morse potential. The force required for detachment of the resin from the surface can be estimated from the maximum value of the force-distance curve, which is obtained from the derivative of the potential energy curve. Obtained results demonstrate that hydrogen bonds play a central role for the adhesion between an aluminum oxide surface and an epoxy resin.

AB - A mechanism of the adhesion between an aluminum oxide surface and an epoxy resin is investigated by using density functional theory (DFT) calculations. Force field simulations are carried out for a better understanding of the dynamic behavior of the resin on the surface and for constructing models for DFT calculations. Stable structures of a resinsurface complex, adhesion energies, and details about interaction sites are obtained from geometry optimizations for some models based on DFT calculations with a plane-wave basis set and periodic boundary conditions. DFT calculations reveal that hydroxyl groups of the epoxy resin interact with the surface of aluminum oxide to form hydrogen bonds, which work as a main force for the adhesion. Plots of energy versus vertical distance of the resin from the surface are nicely approximated by the Morse potential. The force required for detachment of the resin from the surface can be estimated from the maximum value of the force-distance curve, which is obtained from the derivative of the potential energy curve. Obtained results demonstrate that hydrogen bonds play a central role for the adhesion between an aluminum oxide surface and an epoxy resin.

UR - http://www.scopus.com/inward/record.url?scp=80054989540&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=80054989540&partnerID=8YFLogxK

U2 - 10.1021/jp202785b

DO - 10.1021/jp202785b

M3 - Article

AN - SCOPUS:80054989540

VL - 115

SP - 11701

EP - 11708

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 23

ER -