Large-scale simulations of poly(propylene oxide)amine/Na +-montmorillonite and poly(propylene oxide) ammonium/Na +-montmorillonite using a molecular dynamics approach

Pascal Boulet*, H. C. Greenwell, B. Chen, A. A. Bowden, I. Beurroies, F. Salles, P. V. Coveney, J. R.G. Evans, A. Whiting

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

We present a study of novel clay-polymer nanocomposite materials using a combination of both atomistic simulation and experiment. We show how computational simulation can bring new insight to our understanding of the structure and dynamics of these materials. Experiments of the intercalation of low molecular weight amine functionalized (poly propylene) oxide oligomers into Na+-montmorillonite clay show that we can control the interlayer separation of the organo-clay system to obtain non-exfoliated nanocomposites. Infrared spectroscopy experiments indicate that an increase in hydrogen-bonding occurs when amine and protonated amine monomers are intercalated into the clay galleries. Molecular dynamics simulations offers new information that corroborates these finds by giving a detailed description of the structure of the nanocomposites.

Original languageEnglish
Pages (from-to)311-318
Number of pages8
JournalStudies in Surface Science and Catalysis
Volume160
Publication statusPublished - 2006
Externally publishedYes

ASJC Scopus subject areas

  • Catalysis
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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