Hydration Properties and Interlayer Organization of Water and Ions in Synthetic Na-Smectite with Tetrahedral Layer Charge. Part 2. Toward a Precise Coupling between Molecular Simulations and Diffraction Data

Ferrage, Eric; A. Sakharov, B.; J. Michot, Laurent; Delville, Alfred; Bauer, Allan; Lanson, Bruno; Grangeon, Sylvain; Frapper, Gilles; Jiménez‐Ruiz, Mónica; Cuello, G.J.

doi:10.1021/jp105128r

Public

Hydration Properties and Interlayer Organization of Water and Ions in Synthetic Na-Smectite with Tetrahedral Layer Charge. Part 2. Toward a Precise Coupling between Molecular Simulations and Diffraction Data

Published in The Journal of Physical Chemistry C • Jan 10, 2011

Authors:

Eric Ferrage

B. A. Sakharov

Laurent J. Michot

Abstract

A specific methodology was developed to collate the interlayer configurations resulting from Grand-Canonical Monte Carlo (GCMC) simulations with experimental X-ray and neutron diffraction data for two synthetic Na-saturated saponites having contrasting layer charge. Numerical simulations were perfor...

Subject

Neutron diffraction

Diffraction

Water model

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