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

P Boulet and HC Greenwell and B Chen and AA Bowden and I Beurroies and F Salles and PV Coveney and JRG Evans and A Whiting, CHARACTERIZATION OF POROUS SOLIDS VII - PROCEEDINGS OF THE 7TH INTERNATIONAL SYMPOSIUM ON THE CHARACTERIZATION OF POROUS SOLIDS (COPS-VII), AIX-EN-PROVENCE, FRANCE, 26-28 MAY 2005, 160, 311-318 (2006).

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.

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