Classical Polarizable Force Field To Study Hydrated Charged Clays and Zeolites

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.