Molecular dynamic simulations of interactions between LDH and NO3ˉ intercalates in aqueous solution

Tran, Pierre, Sean Smith, Zhang, Hong, Xu, Zhi P., Wong, Yunyi and Lu, Gao Q. (2008). Molecular dynamic simulations of interactions between LDH and NO3ˉ intercalates in aqueous solution. In: Jin-Ho Choy, Journal of Physics and Chemistry of Solids. Proceedings of: 14th International Symposium on Intercalation Compounds - ISIC 14. 14th International Symposium on Intercalation Compounds - ISIC 14, Seoul, South Korea, (1044-1047). 12-15 June 2007. doi:10.1016/j.jpcs.2007.10.063


Author Tran, Pierre
Sean Smith
Zhang, Hong
Xu, Zhi P.
Wong, Yunyi
Lu, Gao Q.
Title of paper Molecular dynamic simulations of interactions between LDH and NO3ˉ intercalates in aqueous solution
Formatted title
Molecular dynamic simulations of interactions between LDH and NO3 intercalates in aqueous solution 
Conference name 14th International Symposium on Intercalation Compounds - ISIC 14
Conference location Seoul, South Korea
Conference dates 12-15 June 2007
Convener Center for Intelligent NanoBio Materials (CINBM) and the Korean Ceramic Society (KCERS)
Proceedings title Journal of Physics and Chemistry of Solids. Proceedings of: 14th International Symposium on Intercalation Compounds - ISIC 14   Check publisher's open access policy
Journal name Journal of Physics and Chemistry of Solids   Check publisher's open access policy
Place of Publication New York, U.S.A.
Publisher Pergamon Press
Publication Year 2008
Sub-type Fully published paper
DOI 10.1016/j.jpcs.2007.10.063
ISSN 0022-3697
1879-2553
Editor Jin-Ho Choy
Volume 69
Issue 5-6
Start page 1044
End page 1047
Total pages 4
Collection year 2009
Language eng
Formatted Abstract/Summary
Using the formula of hydrotalcite-like compounds Mg1−xAlx(OH)2(NO3)x · nH2O, we followed the conformational changes for different models varying the ratio of Al3+. This is the first attempt to study these systems and the effects of counterion ratio on the interlayer rearrangement in water using computational methods. Faster than experimental methods, it allows selecting LDHs with superior properties from their morphology variations. We compared these deformations to crystallographic studies of LDH containing NO3. There is an agreement with the crystallographic results showing a decrease of a and b and invariance of c cell parameters with the ratio of intercalated nitrate anions.
Crown Copyright © 2007 Published by Elsevier Ltd. All rights reserved.
Subjects C1
0307 Theoretical and Computational Chemistry
970103 Expanding Knowledge in the Chemical Sciences
0204 Condensed Matter Physics
0306 Physical Chemistry (incl. Structural)
0912 Materials Engineering
Keyword Chemistry
Conformations
Crystallography
Molecular dynamics
Parameter estimation
Surface morphology
Conformational changes
Hydrotalcites
Interlayer rearrangement
Molecular dynamic simulations
Intercalation compounds
Q-Index Code C1
Q-Index Status Confirmed Code

 
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Created: Thu, 12 Mar 2009, 10:36:33 EST by Mrs Jennifer Brown on behalf of Aust Institute for Bioengineering & Nanotechnology