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Thermal Characteristics of Layered Double Hydroxide Intercalates - Comparison of Experiment and Computer Simulation

Published online by Cambridge University Press:  10 February 2011

I. S. Bell ,
F. Kooli ,
W. Jonesl  and
P. V. Coveney
I. S. Bell
Affiliation:
Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge. CB2 1EW, UK. Schlumberger Cambridge Research, High Cross, Madingley Road, Cambridge. CB3 GEL, UK.
F. Kooli
Affiliation:
Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge. CB2 1EW, UK.
W. Jonesl
Affiliation:
Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge. CB2 1EW, UK.
P. V. Coveney
Affiliation:
Schlumberger Cambridge Research, High Cross, Madingley Road, Cambridge. CB3 GEL, UK.
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Abstract

Terephthalate anions have been incorporated as charge-balancing species inside the layers of Mg-Al containing layered double hydroxides (LDHs). The ease of incorporation as well as the orientation of the guest species has been studied as a function of the Mg/Al ratio. The orientation of the guest as a function of temperature and degree of hydration has also been studied using powder X-ray diffraction. Molecular dynamics simulations, using an NPT ensemble, have been performed and good agreement between experimental and simulated data has been obtained.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 435: Symposium V – Better Ceramics Through Chemistry VII , 1996 , 73
Copyright
Copyright © Materials Research Society 1996

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