Monte Carlo and Molecular Dynamics Simulations of Interfacial Structure in Lithium-Montmorillonite Hydrates

摘要: Molecular structure in the interlayers of lithium-Wyoming montmorillonite with one, two, or three adsorbed water layers was investigated for first time by concurrent Monte Carlo and molecular dynamics simulation, based on MCY model water−water interactions. Calculated layer spacings, as well interlayer-species self-diffusion coefficients, were good agreement available experimental data. Inner-sphere surface complexes Li+ tetrahedral charge sites observed all hydrates, whereas outer-sphere octahedral sites, found one-layer hydrate, dissociated from clay mineral basal planes into a diffuse two- three-layer signature strong interaction between molecules. Interlayer molecules tended to solvate Li+, although some entrapped within cavities surface. All interlayer species exchanged scale (0.2 ns) ...