Molecular Simulation of the Interlayer Structure and the Mobility of Alkyl Chains in HDTMA+/montmorillonite Hybrids

He, Hongping, Galy, Jocelyne, & Gerard, Jean-Francois (2005) Molecular Simulation of the Interlayer Structure and the Mobility of Alkyl Chains in HDTMA+/montmorillonite Hybrids. Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical, 109(27), pp. 13301-13306.


Molecular simulation techniques are used to find the basal spacing of organoclay on the basis of the energy minimum, using the canonical NVT ensemble. Then, the interlayer structure and mobility of alkyl chains are explored based on the interlayer atomic density profiles. Besides the basic lateral-monolayer arrangement, lateral-bilayer accompanying with partial pseudo-trilayer and a transition structure between the two basic lateral models are observed. The later provides an excellent explanation about the reflection at 16 Å on XRD patterns in literature. The atomic density profiles reveal that nitrogen atoms show stronger layering behavior than carbon atoms do. Our simulation demonstrates that the molecular mobility of the confined alkyl chains decreases from lateral-monolayer to lateral-bilayer with the increase of the intercalated surfactant. This is in accordance with the suggestion deduced from experiments. Furthermore, our simulation indicates that the mobility of the alkyl chains strongly depends on the surfactant arrangement rather than the surfactant packing density.

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59 citations in Web of Science®
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ID Code: 1841
Item Type: Journal Article
Refereed: Yes
Additional Information: This article is freely available from the American Chemical Society website 12 months after the publication date. See links to publisher website in this record.
Additional URLs:
Keywords: Nanochemistry, Organoclay, Molecular modeling, Interlayer structure, Nanocomposite, Materials Studio, Surfactant arrangement, Intercalation
ISSN: 1520-5207
Divisions: Past > QUT Faculties & Divisions > Faculty of Science and Technology
Copyright Owner: Copyright 2005 American Chemical Society
Deposited On: 25 Oct 2005 00:00
Last Modified: 09 Mar 2011 01:57

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