Influence of Water Saturation Level on Electrical Double Layer Properties in a Clay Mineral Mesopore: A Molecular Dynamics Study

Molecular dynamics simulations were conducted to evaluate the effect of water desaturation on ion and density distributions diffusion properties in a clay mineral mesopore. Simulations carried out using polarizable model (PIM) force field. Desaturation pore was responsible for significant changes localization mobility molecules ions, especially most unsaturated conditions, which charge overcompensation by cations adsorbed surface through inner-sphere complexes observed. While cation anion decreased monotonously with increasing desaturation, pore-averaged coefficient exhibited complex evolution an increased value at low level then drop this high level. Water influenced two antagonistic processes, i.e., acceleration molecule water/air interface slowdown water/clay interface. These observations can be put perspective differences macroscopic among cationic, anionic, tracers observed experiments desaturated rock samples.