Abstract
A fundamental concept combining a molecular behavior and macro-continuum phenomenon is presented for a multicomponent solute diffusion problem in bentonite clay, which is a key component of the Engineering Barrier System (EBS) of high-level radioactive waste disposal (HLRW). Bentonite is a micro-inhomogeneous material. Properties of the saturated bentonite are characterized by the constituent clay mineral (montmorillonite) and water, namely montmorillonite hydrate. We analyze its molecular behavior by applying a molecular dynamics (MD) simulation to inquire into the physicochemical properties such as diffusivity of chemical species. For extending the microscopic characteristics of constituent materials to a macroscopic diffusion behavior of the micro-inhomogeneous material we apply a homogenization analysis (HA).
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Ichikawa, Y., Kawamura, K., Nakano, M., Kitayama, K., Kawamura, H. (1999): “Unified molecular dynamics and homogenization analysis for bentonite behavior”, Engineering Geology, 54, 21–31.
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Ichikawa, Y., Kawamura, K., Nakano, M. et al. Mass Transport of Multicomponents Solute in Bentonite Clay. MRS Online Proceedings Library 663, 617 (2000). https://doi.org/10.1557/PROC-663-617
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DOI: https://doi.org/10.1557/PROC-663-617