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Open AccessArticle

Classical Polarizable Force Field to Study Hydrated Hectorite: Optimization on DFT Calculations and Validation against XRD Data

1
UMR 8234 PHENIX, CNRS, Sorbonne Université, F-75005 Paris, France
2
IC2MP, UMR 7285 CNRS, Université de Poitiers, 5 rue Albert Turpain, Bât. B8, TSA 51106, 86073 Poitiers CEDEX 9, France
3
UMR 5275 ISTerre, CNRS, Université Grenoble Alpes, 38000 Grenoble, France
*
Author to whom correspondence should be addressed.
Minerals 2018, 8(5), 205; https://doi.org/10.3390/min8050205
Received: 7 March 2018 / Revised: 3 May 2018 / Accepted: 4 May 2018 / Published: 10 May 2018
(This article belongs to the Special Issue Molecular Simulation of Mineral-Solution Interfaces)
Following our previous works on dioctahedral clays, we extend the classical Polarizable Ion Model (PIM) to trioctahedral clays, by considering dry Na-, Cs-, Ca- and Sr-hectorites as well as hydrated Na-hectorite. The parameters of the force field are determined by optimizing the atomic forces and dipoles on density functional theory calculations. The simulation results are validated by comparison with experimental X-ray diffraction (XRD) data. The XRD patterns calculated from classical molecular dynamics simulations performed with the PIM force field are in very good agreement with experimental results. In the bihydrated state, the less structured electronic density profile obtained with PIM compared to the one from the state-of-the-art non-polarizable force field clayFF explains the slightly better agreement between the PIM results and experiments. View Full-Text
Keywords: molecular dynamics; density functional theory; polarizability; X-ray diffraction; hydrated charged clay; Na-, Ca-, Sr- and Cs-hectorites molecular dynamics; density functional theory; polarizability; X-ray diffraction; hydrated charged clay; Na-, Ca-, Sr- and Cs-hectorites
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MDPI and ACS Style

Hånde, R.; Ramothe, V.; Tesson, S.; Dazas, B.; Ferrage, E.; Lanson, B.; Salanne, M.; Rotenberg, B.; Marry, V. Classical Polarizable Force Field to Study Hydrated Hectorite: Optimization on DFT Calculations and Validation against XRD Data. Minerals 2018, 8, 205.

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