Nanocomposites pp 175-203 | Cite as

Gaining Insight into the Structure and Dynamics of Clay–Polymer Nanocomposite Systems Through Computer Simulation

  • Pascal Boulet
  • H. Christopher Greenwell
  • Rebecca M. Jarvis
  • William Jones
  • Peter V. Coveney
  • Stephen Stackhouse
Part of the Electronic Materials: Science and Technology book series (EMST, volume 10)

Clay minerals belong to a wider class of solids known as layered materials, which may be defined as ‘crystalline materials wherein the atoms in the layers are cross-linked by chemical bonds, while the atoms of adjacent layers interact by physical forces’ [1]. Both clay sheets and interlayer space have one dimension in the nanometre range. Cationic clays are the predominant naturally occurring minerals with aluminosilicate sheets carrying a negative charge. Therefore, the interlayer guest species are positively charged to compensate the layer charge [2]. In anionic clays, also known as layered double hydroxides (LDHs), the interlayer guest species carry a negative charge and the inorganic mixed metal hydroxide sheets are positively charged. In recent times, there has been a growing interest in anionic clays, although initial attention was focussed almost exclusively on the cationic clay materials. Reviews have appeared that often emphasise interesting properties and the use of experimental techniques to determine or at least infer the local structure of the clay sheet or intercalated material [3–5]. However, clays are polycrystalline materials and precise experimental location of interlayer species is extremely difficult.


Monte Carlo Potential Energy Surface Layered Double Hydroxide Clay Surface Gaining Insight 


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Copyright information

© Springer Science+Business Media, LLC 2008

Authors and Affiliations

  • Pascal Boulet
    • 1
  • H. Christopher Greenwell
    • 2
  • Rebecca M. Jarvis
    • 2
  • William Jones
    • 3
  • Peter V. Coveney
    • 4
  • Stephen Stackhouse
    • 5
  1. 1.Université de Provence, UMR 6121 CNRSFrance
  2. 2.Centre for Applied Marine Sciences, School of Ocean SciencesUniversity of WalesUK
  3. 3.Department of ChemistryUniversity of CambridgeUK
  4. 4.Centre for Computational Science and Department of ChemistryUniversity College of LondonUK
  5. 5.Department of Earth SciencesUniversity College of LondonUK

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