Polymers near a Surface: An ab initio Density Functional based Multiscale Modeling Approach

  • Luigi Delle Site
Part of the Lecture Notes in Computational Science and Engineering book series (LNCSE, volume 39)


The study of surface-polymer interface properties (e.g. adhesion behaviour and its influence on the melt morphology) is a field of large interest for scientific as well as technological reasons. The theoretical description and prediction of such properties plays a crucial role in improving technological processes but at the same time requires the development of accurate tools of study. Current analytical and semi-analytical approaches (see for example Refs.[Ei94,Fl98]) describe polymers and surfaces as ideal mathematical objects while simulation studies have been restricted to bead-spring models of polymers interacting with a purely repulsive wall or a wall with an arbitrary attraction (see for example Ref.[Ab02a]


Multiscale Modeling Approach High Symmetry Site 
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  1. [Ei94]
    E. Eisenriegler: Polymers Near Surfaces. World Scientific (1994).Google Scholar
  2. [Fl98]
    G.J. Fleer, M.A. Cohen Stuart, J.M.H.M. Scheutjens, T. Cosgrove and B. Vincent: Polymers at Interfaces. Chapman and Hall (1998).Google Scholar
  3. [Ab02a]
    C.F. Abrams and K. Kremer: Effects of Excluded Volume and Bond Length on the Dynamics of Dense Bead-Spring Polymer Melts. J.Chem.Phys.1163162–3165 (2002).CrossRefGoogle Scholar
  4. [De02]
    L.Delle Site, C.F. Abrams, A. Alavi and K. Kremer: Polymers near Metal Surfaces: Selective Adsorption and Global Conformations. Phys.Rev.Lett.89156103 (2002).CrossRefGoogle Scholar
  5. [Ab02b]
    C.F. Abrams, L.Delle Site and K. Kremer: Multiscale Computer Simulations for Polymeric Materials in Bulk and near Surfaces In: Bridging time scales: Molecular Simulations for the next decade. P. Nielaba, M. Mareschal, G. CiccottiEds.Lecture Notes in Physics605 pg.143 ff. Springer-Verlag (2002).Google Scholar
  6. [Ab03]
    C.F. Abrams, L.Delle Site and K. Kremer: Dual-Resolution CoarseGrained/Atomistic Simulation of the Bisphenol-A-Polycarbonate/Nickel Interface. Phys.Rev E67021807 (2003).CrossRefGoogle Scholar
  7. [De03a]
    L.Delle Site and K. Kremer: Multiscale modeling of polymers on a surface: From ab initio Density Functional calculations of molecular adsorption to large scale properties. IJQC to be published.Google Scholar
  8. [CPM]
    CPMD v. 3.4.1, J.Hutter, A.Alavi, T.Deutsch, M.Bernasconi, S.Goedecker, D.Marx, M.Tuckerman, M.Parrinello. Max-Planck-Institut für Festkörperforschung and IBM Zurich Research Laboratory, 1995-1999.Google Scholar
  9. [Al94]
    A. Alavi, J. Kohanoff, M. Parrinello, and D. Frenkel: Ab-intio molecular-dynamics with excited electrons. Phys. Rev. Lett.732599–2602 (1994).CrossRefGoogle Scholar
  10. [Al96]
    A. Alavi: Path integrals and ab initio molecular dynamics In: Monte Carlo and Molecular Dynamics of Condensed Matter SystemsK. Binder and G. Ciccotti (Eds.). Italian Physical Society, Bologna (1996).Google Scholar
  11. [Pe96]
    J.P. Perdew, K. Burke and M. Ernzerhof: Generalized gradient approximation made simple. Phys. Rev. Lett.7733865–3868 (1996).CrossRefGoogle Scholar
  12. [De03b]
    L.Delle Site, A. Alavi and C.F. Abrams: Adsorption energies and geometries of phenol on the (111) surface of nickel: An ab initio study. Phys.Rev.B67193406 (2003).CrossRefGoogle Scholar
  13. [Mi01]
    F. Mittendorfer and J. Hafner: Density-functional study of the adsorption of benzene on the (111), (100) and (110) surfaces of nickel. Surf.Sci.472133–153 (2001).CrossRefGoogle Scholar
  14. [Ya01]
    S. Yamagishi, S.J. Jenkins and D.A. King: Symmetry and site selectivity in molecular chemisorption: Benzene on Ni111. J.Chem.Phys.1145765–5773 (2001).CrossRefGoogle Scholar
  15. [De03c]
    L.Delle Site, S. Leon and K. Kremer: BPA-PC on a Ni(111) surface: The interplay between adsorption energy and conformational entropy for different chain end modifications. Submitted for publication.Google Scholar
  16. [De03d]
    L.Delle Site and D. Sebastiani: Adsorption of Benzene on a (221) Surface of Nickel: An ab initio Density Functional study. Submitted for publication.Google Scholar
  17. [De03e]
    L.Delle Site, S. Leon and K. Kremer: Specific interaction of polymers with surface defects: Example of polycarbonate on nickel. Submitted for publication.Google Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 2004

Authors and Affiliations

  • Luigi Delle Site
    • 1
  1. 1.Max-Planck-Institute for Polymer ResearchMainzGermany

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