Molecular dynamics and multiscale homogenization analysis of seepage/diffusion problem in bentonite clay

A scheme combining a molecular behaviour and macro‐continuum phenomenon is presented for bentonite clay, which is a key component of a barrier system for disposal and containment of hazardous wastes. On designing a disposal facility we use a macro‐phenomenological model. However the existing model is not sufficiently effective. Bentonite is a microinhomogeneous material. Properties of the saturated bentonite are characterized by montmorillonite and water, called montmorillonite hydrate. Since the crystalline structure of montmorillonite determines the fundamental properties of the montmorillonite hydrate, we analyse its molecular behaviour by applying a molecular dynamics simulation to enquire into the physicochemical properties of the montmorillonite hydrate such as diffusivity of chemical species. For extending the microscopic characteristics of constituent materials to a macroscopic diffusion behaviour of the microinhomogeneous material we apply a multiscale homogenization analysis, especially in order to treat micro‐level of adsorption behaviour. Copyright © 2002 John Wiley & Sons, Ltd.