Intercalation of sulfonate into layered double hydroxide: Comparison of simulation with experiment

Zhang, H., Xu, Z. P., Lu, G. Q. and Smith, S. C. (2009) Intercalation of sulfonate into layered double hydroxide: Comparison of simulation with experiment. The Journal of Physical Chemistry Part C, 113 2: 559-566. doi:10.1021/jp807411x


Author Zhang, H.
Xu, Z. P.
Lu, G. Q.
Smith, S. C.
Title Intercalation of sulfonate into layered double hydroxide: Comparison of simulation with experiment
Journal name The Journal of Physical Chemistry Part C   Check publisher's open access policy
ISSN 1932-7447
1932-7455
Publication date 2009-01
Year available 2008
Sub-type Article (original research)
DOI 10.1021/jp807411x
Volume 113
Issue 2
Start page 559
End page 566
Total pages 8
Editor G. C. Schatz
Place of publication Washington, DC, U.S.A.
Publisher American Chemical Society
Language eng
Subject 0307 Theoretical and Computational Chemistry
C1
Abstract We perform computational modeling studies to explore the properties of functionalized Mg-Al layered double hydroxides (LDHs). Using molecular dynamics (MD) simulations we study the intercalation of C8H17SO3 -sulfonate into a Mg:Al 2:1 LDH system for which the experimental data have recently been reported (J.Phys. Chem.C 2007, 111, 4021). An ab initio force field (condensed-phase optimized molecular potentials for atomistic simulation studies, COMPASS) is used for the MD simulations of the hybrid organic-inorganic system. Quantum mechanical density functional theory is also employed in order to establish structural and spectroscopic benchmarks for the sulfonate as a means of testing the force field. The interlayer structure, arrangement, and orientation of the intercalated species are examined and contrasted with the geometry of the isolated sulfonate. The self-diffusion coefficients of both the interlayer sulfonate and water are estimated to be 2.05 × 10-7 and 3.07 × 10-7 cm2/s at 300 K on the basis of 500 ps MD simulations. Computed powder X-ray diffraction patterns are in good accord with experiment. Computed infrared spectra are comparable with experiment in terms of line positions, while line intensities show room for improvement.
Keyword Molecular-Dynamics Simulation
Q-Index Code C1
Q-Index Status Provisional Code

 
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Created: Thu, 03 Sep 2009, 09:02:09 EST by Mr Andrew Martlew on behalf of Aust Institute for Bioengineering & Nanotechnology