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- W2963794738 endingPage "24704" @default.
- W2963794738 startingPage "24690" @default.
- W2963794738 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." @default.
- W2963794738 created "2019-07-30" @default.
- W2963794738 creator A5002512863 @default.
- W2963794738 creator A5014200093 @default.
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- W2963794738 creator A5039582862 @default.
- W2963794738 creator A5077004852 @default.
- W2963794738 creator A5080855619 @default.
- W2963794738 date "2018-10-08" @default.
- W2963794738 modified "2023-09-24" @default.
- W2963794738 title "Classical Polarizable Force Field To Study Hydrated Charged Clays and Zeolites" @default.
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