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Classical Polarizable Force Field To Study Hydrated Charged Clays and Zeolites

Abstract : Following our previous works on dry clays, we extend the classical polarizable ion model (PIM) to hydrated dioctahedral clays by considering Na-, Cs-, Ca-, and Sr-montmorillonites in the mono- and bihydrated states. The parameters of the force field are determined by optimizing the atomic forces and dipoles on density functional theory calculations. The simulation results are compared with results obtained with CLAYFF force field and validated in comparison with the experiment. The X-ray diffraction patterns calculated from classical molecular dynamics simulations performed with the PIM force field are in very good agreement with experiments. We also demonstrate the transferability of PIM force field to other aluminosilicates: here, a faujasite-type zeolite compensated with Na+ with a significant improvement in cation locations compared to nonpolarizable force fields.
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Submitted on : Friday, October 26, 2018 - 11:43:30 AM
Last modification on : Tuesday, December 8, 2020 - 3:35:56 AM
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Stéphane Tesson, Wilfried Louisfrema, Mathieu Salanne, Anne Boutin, Eric Ferrage, et al.. Classical Polarizable Force Field To Study Hydrated Charged Clays and Zeolites. Journal of Physical Chemistry C, American Chemical Society, 2018, 122 (43), pp.24690-24704. ⟨10.1021/acs.jpcc.8b06230⟩. ⟨hal-01905930⟩



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