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
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.
Document Type: Research Article
Publication date: 01 August 2016
This article was made available online on 22 July 2016 as a Fast Track article with title: "PREPUBLICATION: 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".
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