Molecular Dynamics Simulation of Polymer-Metal Bonds

Suárez Bermejo, Juan Carlos ORCID:, Miguel Alonso, Santiago, Pinilla Cea, Maria Paz ORCID: and Lopez Martin, Francisco (2008). Molecular Dynamics Simulation of Polymer-Metal Bonds. "Journal of Adhesion Science and Technology", v. 22 (n. 13); pp. 1387-1400. ISSN 0169-4243.


Title: Molecular Dynamics Simulation of Polymer-Metal Bonds
Item Type: Article
Título de Revista/Publicación: Journal of Adhesion Science and Technology
Date: 2008
ISSN: 0169-4243
Volume: 22
Freetext Keywords: Molecular dynamics, simulation, polymer–metal bonds
Faculty: E.T.S.I. Minas (UPM)
Department: Ingeniería de Materiales [hasta 2014]
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Molecular simulation is becoming a very powerful tool for studying dynamic phenomena in materials. The simulation yields information about interaction at length and time scales unattainable by experimental measurements and unpredictable by continuum theories. This is especially meaningful when referring to bonding between a polymer and a metal substrate. A very important characteristic of polymers is that their physical properties do not rely on the detailed chemical structure of the molecular chains but only on their flexibility, and accordingly they will be able to adopt different conformations. In this paper, a molecular simulation of the bonding between vinyl ester polymer and steel is presented. Four different polymers with increasing chain lengths have been studied. Atomic co-ordinates are adjusted in order to reduce the molecular energy. Conformational changes in the macromolecules have been followed to obtain the polymer pair correlation function. Radius of gyration and end-to-end distance distributions of the individual chains have been used as a quantitative measurement of their flexibility. There exists a correlation between flexibility of the molecular chains and the energy of adhesion between the polymer and the metal substrate. Close contacts between the two materials are established at certain points but every atom up to a certain distance from the interface contributes to the total value of the adhesion energy of the system.

More information

Item ID: 2814
DC Identifier:
OAI Identifier:
DOI: 10.1163/156856108X305732
Official URL:
Deposited by: Memoria Investigacion
Deposited on: 22 Apr 2010 12:19
Last Modified: 20 Apr 2016 12:28
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