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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Uittreksel

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.
Originele taal-2Engels
Pagina's (van-tot)903-907
TijdschriftChemistry of Materials
Volume19
Nummer van het tijdschrift4
DOI's
StatusGepubliceerd - 2007

Vingerafdruk

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

Citeer dit

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, Nr. 4. blz. 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, Nr. 4, 2007, blz. 903-907.

Onderzoeksoutput: Bijdrage aan tijdschriftTijdschriftartikelAcademicpeer review

TY - JOUR

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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