American Chemical Society
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Classical Polarizable Force Field To Study Hydrated Charged Clays and Zeolites

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posted on 2018-10-08, 00:00 authored by Stéphane Tesson, Wilfried Louisfrema, Mathieu Salanne, Anne Boutin, Eric Ferrage, Benjamin Rotenberg, Virginie Marry
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.