Molecular Dynamics Simulation of Polymer-Metal Bonds

Suárez Bermejo, Juan Carlos; Miguel Alonso, Santiago; Pinilla Cea, Maria Paz y 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.


Título: Molecular Dynamics Simulation of Polymer-Metal Bonds
  • Suárez Bermejo, Juan Carlos
  • Miguel Alonso, Santiago
  • Pinilla Cea, Maria Paz
  • Lopez Martin, Francisco
Tipo de Documento: Artículo
Título de Revista/Publicación: Journal of Adhesion Science and Technology
Fecha: 2008
Volumen: 22
Palabras Clave Informales: Molecular dynamics, simulation, polymer–metal bonds
Escuela: E.T.S.I. Minas (UPM) [antigua denominación]
Departamento: Ingeniería de Materiales [hasta 2014]
Licencias Creative Commons: Reconocimiento - Sin obra derivada - No comercial

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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.

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ID de Registro: 2814
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Identificador DOI: 10.1163/156856108X305732
URL Oficial:
Depositado por: Memoria Investigacion
Depositado el: 22 Abr 2010 12:19
Ultima Modificación: 20 Abr 2016 12:28
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