Keywords
Diffusion in Nanoscale Solids
Computer modeling and Simulation
How to Cite
Abstract
The charge of clays plays an important role in the mobility of compensating cations and in swelling processes. In this work we have developed a method to generate Lithium Fluorhectorite (Li-Fh) clay models with a charge of -1.2e and a non-homogeneous charge distribution. This charge is closer to the experimentally reported value. We used this approach to study their interaction with water using Molecular Dynamics (MD) simulations. The MD simulations showed that the Li+ diffusion coefficient increases by two orders of magnitude with decreasing clay charge. Population analyses and Li+ coordination indicate a greater interaction of the cations with water molecules with decreasing clay charge, leading to a deformation in the stacking of clay layers in the 010 model. These results highlight the important influence of clay charge on cation dynamics and structural behavior, providing insight into delamination and swelling mechanisms.
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