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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.

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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