Molecular dynamics study of ε-caprolactone intercalated in Wyoming sodium montmorillonite

Anouk Gaudel-Siri, Patrick Brocorens, Didier Siri, Fabrice Gardebien, Jean-Luc Bredas, Roberto Lazzaroni*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

The intercalation process of the ε-caprolactone monomer into sodium montmorillonite clay is modeled with a combined molecular mechanics/molecular dynamics approach. This study is aimed at understanding the initial stages of caprolactone polymerization within the channels of the clay, to form highly dispersed nanocomposites. The theoretical method is first validated by modeling dry and hydrated Wyoming sodium montmorillonite; the caprolactone-intercalated clay is then investigated, with particular emphasis on the energetics of the intercalation process and the nature of the interactions building up between the organic molecules and the channel walls and sodium counterions.

Original languageEnglish (US)
Pages (from-to)8287-8291
Number of pages5
JournalLangmuir
Volume19
Issue number20
DOIs
StatePublished - Sep 30 2003

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry

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