Molecular dynamics simulations of intercalated poly(ε-caprolactone)-montmorillonite clay nanocomposites

Fabrice Gardebien*, Anouk Gaudel-Siri, Jean Luc Brédas, Roberto Lazzaroni

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

48 Scopus citations


The structure and energetics of poly(ε-caprolactone), PCL, chains confined between two platelets of organo-modified montmorillonite clay, are investigated using molecular dynamics techniques. The amount of PCL in the clay gallery has been systematically varied to assess the influence of the interlayer density on the molecular organization. The structural characteristics are examined in terms of interlayer density profiles, radial distribution functions, and dihedral angle distributions. The results show that the interlayer phase organizes into four layers, along with an enhancement of the proportion of extended zigzag chain conformations, with respect to the amorphous polymer bulk. Calculations of the interaction energies between the various subsystems (the PCL chains, the surfactant molecules, and the clay surfaces) clearly show the formation of polar as well as apolar interactions between PCL and the clay surfaces, which can significantly contribute to the polymer intercalation (in addition to the polymer-surfactant interactions).

Original languageEnglish (US)
Pages (from-to)10678-10686
Number of pages9
JournalJournal of Physical Chemistry B
Issue number30
StatePublished - Jul 29 2004
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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