SUMMARYA 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 su ciently e ective. 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 di usivity of chemical species. For extending the microscopic characteristics of constituent materials to a macroscopic di usion behaviour of the microinhomogeneous material we apply a multiscale homogenization analysis, especially in order to treat micro-level of adsorption behaviour.

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Materials commonly involve microstructure. Clay is a microinhomogeneous material with nanoscale microstructure. Key issues to understand the behavior of such a finely microinhomogeneous material are as follows: the microstructure is characterized in detail, the local distribution of material properties is identified by experiment or simulation, and the microscale characteristics are related to the macroscale behavior by a seamless manner. For characterizing a microstructure of bentonite, we introduce a conforcal laser scanning microscope (CLSM) together with SEM. By CLSM we can specify a 3D configuration under atmospheric condition. Properties of water‐saturated bentonite are mainly controlled by hydrated montmorillonite, which is the major clay mineral of bentonite. Smectite minerals including montmorillonite are extremely fine and poorly crystallized, so it is difficult to determine the properties by experiment. We inquire into the physicochemical properties by a molecular dynamics simulation method. Then, we develop a multiscale homogenization method to extend the microscopic characteristics to the macroscopic behavior. We show numerical examples of a diffusion problem.

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