Molecular Modeling of the Structure and Dynamics of the Interlayer Species of ZnAlCl Layered Double Hydroxide

Molecular dynamics simulations of the ZnAl layered double hydroxide containing interlayer chloride anions have been performed in the N p T and N p z z T statistical ensembles for metal Zn/Al ratios of 2 and 3. We have monitored the interlayer spacing as a function of the number of intercalated water...

Full description

Saved in:
Bibliographic Details
Published in:The journal of physical chemistry. B 2008-07, Vol.112 (26), p.7856-7864
Main Authors: Pisson, J, Morel, J. P, Morel-Desrosiers, N, Taviot-Guého, C, Malfreyt, P
Format: Article
Language:English
Subjects:
B: Statistical Mechanics, Thermodynamics, Medium Effects
Chemical Sciences
or physical chemistry
Theoretical and
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Molecular dynamics simulations of the ZnAl layered double hydroxide containing interlayer chloride anions have been performed in the N p T and N p z z T statistical ensembles for metal Zn/Al ratios of 2 and 3. We have monitored the interlayer spacing as a function of the number of intercalated water molecules for each statistical ensemble. We have studied how these profiles are affected by the method of calculation of the charges of the hydroxide layer atoms. Diffusion coefficients of the interlayer water molecules have been calculated for different Zn/Al ratios. The calculation of the chemical potential of the interlayer water molecules has been carried out for three amounts of interlayer water molecules. The calculation showed a qualitative agreement with the bulk water chemical potential within a range of interlayer water molecule contents.
ISSN:1089-5647
1520-6106
1520-5207
DOI:10.1021/jp800574d