Seepage and consolidation of bentonite saturated with pure- or salt-water by the method of unified molecular dynamics and homogenization analysis

Bentonite clay is a micro-inhomogeneous material, which consists of clay minerals (mainly montmorillonite), macro-grains (mainly quartz), water, air and others. Properties of the saturated bentonite clay are essentially characterized by the montmorillonite and water (i.e. montmorillonite hydrate). We analyze the molecular behavior of sodium montmorillonite hydrate Na_1/3Al₂[Si_11/3Al_1/3]O₁₀(OH)₂·nH₂O by applying a molecular dynamics (MD) simulation method. And by using the MD results we calculate the swelling property of the montmorillonite hydrate, and compare with an experimental result. Next, by using the same MD procedure we treat a montmorillonite mineral with a large number of external water molecules to check the properties of the water. Here we treat pure- and salt-water. Then we calculate the diffusivity and viscosity of water molecules and Na⁺ and Cl⁻ ions.

For extending the microscopic characteristics of constituent materials to a macroscopic seepage behavior of the micro-inhomogeneous material we apply a homogenization analysis (HA). That is, starting with the Navier–Stokes equation with distributed viscosity that is calculated by the former MD procedure we determine macroscopic permeability characteristics of bentonite for both cases of pure- and salt-water. Then, by using the permeability property we calculate long-term consolidation behavior of buffering clay, which is planed to be used for high-level radioactive waste (HLRW) management. Here the deformation is treated under the well-defined Cam clay model.