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Investigation of the Interlayer Organization of Water And Ions in Smectite from the Combined Use of Diffraction Experiments and Molecular Simulations. A Review of Methodology, Applications, and Perspectives

Published online by Cambridge University Press:  01 January 2024

Eric Ferrage
Eric Ferrage*
Affiliation:
Université de Poitiers, CNRS, UMR 7285 IC2MP, Equipe Hydrasa, 5 rue Albert Turpain, Bât. B8, TSA 51106, 86073, Poitiers cedex 9, France
*
*E-mail address of corresponding author: [email protected]
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Abstract

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Investigation of the organization of interlayer water and cations in smectite is a permanent topic in clay science for environmental science, civil engineering, materials science, and industrial applications. Experimental X-ray (or neutron) diffraction methods and molecular simulations are key techniques to probe the organization of the smectite structure at a similar molecular length scale. The combination of both of these experimental and numerical methods represents a complementary approach to reveal the structural heterogeneity of real samples, design and model a wide range of smectite structures, and validate the simulation results through comparison with experimental data.

This paper first revisits establishment of the original interlayer model as developed in the 1930s for the organization of water and ions in the smectite structure using X-ray diffraction (XRD) techniques. Then, based on a simplified approach, key theoretical tools are provided to calculate XRD pattern 00l reflections for a periodic smectite structure with a wide range of interlayer compositions and organizations using conventional spreadsheet software. In addition to educational purposes, this theoretical description is used to describe the principal parameters governing the positions and intensities of experimental XRD 00l reflections. This calculation toolbox is also used to determine better the layer-to-layer distances considered in molecular simulations and to validate these simulations through a detailed collation procedure using experimental data.

Recent examples of the application of such a procedure to collate experimental diffraction data and molecular simulations are presented for the specific case of deciphering the molecular organization of interlayer water and cations in the different smectite hydrates (mono-, bi-, and tri-hydrated layers). The extension of this approach to the interlayer refinement of organo-clays is also detailed, and perspectives regarding the characterization of other lamellar compounds are discussed.

Keywords

Interlayer Ion OrganizationInterlayer Water OrganizationMolecular SimulationNeutron DiffractionSmectitesX-ray Diffraction
Type
Article
Information
Clays and Clay Minerals , Volume 64 , Issue 4 , August 2016 , pp. 348 - 373
Copyright
Copyright © The Clay Minerals Society 2016

Footnotes

This paper is published as part of a special issue on the subject of ‘Computational Molecular Modeling’. Some of the papers were presented during the 2015 Clay Minerals Society-Euroclay Conference held in Edinburgh, UK.

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