Estimating the polymer-metal work of adhesion from molecular dynamics simulations

S. Kisin, J.S. Bozovic, P.G.T. Varst, van der, G. With, de, C.E. Koning

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Abstract

The thermodynamic concept used to quantify adhesion on a fundamental molecular level is the work of adhesion. However, most of the experimental techniques give no, or very limited information about its magnitude. In this paper, a way to estimate the work of adhesion for copper-(acrylonitrile-butadiene-styrene) (ABS) interface using molecular dynamics simulations is presented. The work of adhesion is calculated from the interactions between single molecules constituting the ABS polymer (poly(styrene-co-acrylonitrile) and polybutadiene molecules) and copper (oxide) surface, using their van der Waals contact area. The calculated work of adhesion seems to be independent of the number of polymer molecules present on the copper surface, monomer residue unit sequence within the polymer molecule, and the type of copper surface. Introduction of oxygen atoms to the metallic surface and the polymer molecules significantly increases the work of adhesion. The highest work of adhesion was found between the oxidized copper surface and high oxygen content copolymer poly(styrene-alt-maleic anhydride). Results are shown to qualitatively correspond to previously reported experimental observations.
Original languageEnglish
Pages (from-to)903-907
JournalChemistry of Materials
Volume19
Issue number4
DOIs
Publication statusPublished - 2007

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Molecular dynamics
Polymers
Adhesion
Metals
Acrylonitrile
Computer simulation
Styrene
Copper
Molecules
Butadiene
Oxygen
Copper oxides
Polybutadienes
Maleic anhydride
Interfaces (computer)
Copolymers
Monomers
Thermodynamics
Atoms

Cite this

Kisin, S. ; Bozovic, J.S. ; Varst, van der, P.G.T. ; With, de, G. ; Koning, C.E. / Estimating the polymer-metal work of adhesion from molecular dynamics simulations. In: Chemistry of Materials. 2007 ; Vol. 19, No. 4. pp. 903-907.
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title = "Estimating the polymer-metal work of adhesion from molecular dynamics simulations",
abstract = "The thermodynamic concept used to quantify adhesion on a fundamental molecular level is the work of adhesion. However, most of the experimental techniques give no, or very limited information about its magnitude. In this paper, a way to estimate the work of adhesion for copper-(acrylonitrile-butadiene-styrene) (ABS) interface using molecular dynamics simulations is presented. The work of adhesion is calculated from the interactions between single molecules constituting the ABS polymer (poly(styrene-co-acrylonitrile) and polybutadiene molecules) and copper (oxide) surface, using their van der Waals contact area. The calculated work of adhesion seems to be independent of the number of polymer molecules present on the copper surface, monomer residue unit sequence within the polymer molecule, and the type of copper surface. Introduction of oxygen atoms to the metallic surface and the polymer molecules significantly increases the work of adhesion. The highest work of adhesion was found between the oxidized copper surface and high oxygen content copolymer poly(styrene-alt-maleic anhydride). Results are shown to qualitatively correspond to previously reported experimental observations.",
author = "S. Kisin and J.S. Bozovic and {Varst, van der}, P.G.T. and {With, de}, G. and C.E. Koning",
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Estimating the polymer-metal work of adhesion from molecular dynamics simulations. / Kisin, S.; Bozovic, J.S.; Varst, van der, P.G.T.; With, de, G.; Koning, C.E.

In: Chemistry of Materials, Vol. 19, No. 4, 2007, p. 903-907.

Research output: Contribution to journalArticleAcademicpeer-review

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T1 - Estimating the polymer-metal work of adhesion from molecular dynamics simulations

AU - Kisin, S.

AU - Bozovic, J.S.

AU - Varst, van der, P.G.T.

AU - With, de, G.

AU - Koning, C.E.

PY - 2007

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N2 - The thermodynamic concept used to quantify adhesion on a fundamental molecular level is the work of adhesion. However, most of the experimental techniques give no, or very limited information about its magnitude. In this paper, a way to estimate the work of adhesion for copper-(acrylonitrile-butadiene-styrene) (ABS) interface using molecular dynamics simulations is presented. The work of adhesion is calculated from the interactions between single molecules constituting the ABS polymer (poly(styrene-co-acrylonitrile) and polybutadiene molecules) and copper (oxide) surface, using their van der Waals contact area. The calculated work of adhesion seems to be independent of the number of polymer molecules present on the copper surface, monomer residue unit sequence within the polymer molecule, and the type of copper surface. Introduction of oxygen atoms to the metallic surface and the polymer molecules significantly increases the work of adhesion. The highest work of adhesion was found between the oxidized copper surface and high oxygen content copolymer poly(styrene-alt-maleic anhydride). Results are shown to qualitatively correspond to previously reported experimental observations.

AB - The thermodynamic concept used to quantify adhesion on a fundamental molecular level is the work of adhesion. However, most of the experimental techniques give no, or very limited information about its magnitude. In this paper, a way to estimate the work of adhesion for copper-(acrylonitrile-butadiene-styrene) (ABS) interface using molecular dynamics simulations is presented. The work of adhesion is calculated from the interactions between single molecules constituting the ABS polymer (poly(styrene-co-acrylonitrile) and polybutadiene molecules) and copper (oxide) surface, using their van der Waals contact area. The calculated work of adhesion seems to be independent of the number of polymer molecules present on the copper surface, monomer residue unit sequence within the polymer molecule, and the type of copper surface. Introduction of oxygen atoms to the metallic surface and the polymer molecules significantly increases the work of adhesion. The highest work of adhesion was found between the oxidized copper surface and high oxygen content copolymer poly(styrene-alt-maleic anhydride). Results are shown to qualitatively correspond to previously reported experimental observations.

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SN - 0897-4756

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