Monte Carlo simulation of total radial distribution functions for interlayer water in Li-, Na-, and K-montmorillonite hydrates

Article Abstract:

Monte Carlo simulations of the total radial distribution function have been used to assess the interlayer molecular structure in Li, Na- and K-montmorillonite hydrates. Simulation results for the two-layer hydrates of Li- and Na-montmorillonite were not similar to a first-order difference total radial distribution function based on experimental partial radial distribution functions for bulk liquid water.

Montmorillonite, Hydrates

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Monte Carlo and molecular dynamics studies of interlayer structure in Li(H2O)3-smectites

Article Abstract:

Spectroscopic analysis using Monte Carlo and molecular dynamics simulations of interlayer structure in Li(H2O)3-smectites showed that negative charge site location within smectite layers conditioned interlayer Li+ solvation complexes. Inner- and outer-sphere complexes both formed on Li-montmorillonite. These complexes also exhibited exclusive formation on tetrahedral and octahedral charge sites.

Composition, Molecular structure, Molecular dynamics, Spectrum analysis, Spectroscopy, Smectite

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Ab initio computational crystallography of 2:1 clay minerals: 1. pyrophyllite-1Tc

Article Abstract:

Calculations on a related layer aluminosilicate, pyrophyphyllite-1Tc, to test the accuracy of density functional theory (DFT) for which high-quality crystallographic data are available is presented. The simulations give an account of bond lengths and angles when compared to single-crystal x-ray diffraction data.

Product information, Science & research, Testing, Comparative analysis, X-rays, X-ray diffraction, Density functionals, Density functional theory, Chemical bonds, Chemical properties

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