Hostname: page-component-cd9895bd7-gxg78 Total loading time: 0 Render date: 2024-12-27T02:42:36.570Z Has data issue: false hasContentIssue false
  • English
  • Français

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.
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

[1] Valim, J., Kariuki, B. M., King, J. and Jones, W., Mol. Cryst. Liq. Cryst., 211, 271 (1992).Google Scholar
[2] Vucelic, M. and Jones, W., Proc. NATO-ASI on Multifunctional Mesoporous Inorganic Solids, Kluwer Academic Publishers, 373 (1993).Google Scholar
[3] Chibwe, M., Kagunya, W. and Jones, W., Mol. Cryst. Liq. Cryst., 244, 155 (1994).Google Scholar
[4] Vucelic, M., Moggridge, G. D. and Jones, W., J. Phys. Chem., 99, 8328 (1995).Google Scholar
[5] Kooli, F. and Jones, W., in Synthesis of Microporous Materials: Zeolites, Clays and Nanostructures American Chemical Society, 1996, in press.Google Scholar
[6] Bell, I. S., Coveney, P. V. and Jones, W., in preparation.Google Scholar
[7] Mayo, S. L., Olafson, B. D. and IIIGoddard, W. A., J. Phys. Chem., 94, 8897 (1990)Google Scholar
[8] Bains, A., Boek, E. S. and Coveney, P. V., submitted for publication (1996).Google Scholar
[9] Jorgensen, W. L., Chandraskhar, J., Madura, J. D., Impey, R. W. and Klein, M. L., J. Chem. Phys., 79, 926 (1983).Google Scholar
[10] Rappe, A. K. and IIIGoddard, W. A., J. Phys. Chem., 95, 3358 (1991).Google Scholar
[11] Stewart, J. J. P., MOPAC Version 6.0, QCPE No. 455, Department of Chemistry, Indiana University (1990).Google Scholar
[12] Hoover, W. H., Phys. Rev. A., 31, 1695 (1985).Google Scholar
[13] Cavani, F., Trifiro, F. and Vaccari, A., Catalysis Today, 11, 173 (1991).Google Scholar
[14] Metropolis, N., Rosenbluth, A. W., Rosenbluth, M. N., Teller, A. H. and Teller, E., J. Chem. Phys., 21, 1087 (1953).Google Scholar
[15] Kooli, F. et al, in preparation (1996).Google Scholar