Transport phenomena in kaolinite clay: Molecular simulation, homogenization analysis and similitude law

Kaolinite is a common clay mineral. It is a nanomaterial with a platelet crystalline structure. In order to analyze the behavior of kaolinite, its microscopic structure and material properties must be specified correctly. A molecular dynamics (MD) simulation is used for determining the microscale properties of hydrated kaolinite, and these properties are introduced into a multiscale homogenization analysis (HA). We previously developed such an MD/HA technique to investigate seepage, diffusion, sorption and consolidation in bentonite clay (Proceedings of the Science Basis for Nuclear Waste Management, Davos, Switzerland, vol. XXI. Material Research Society: Warrendale, PA, 1997; 359–366; Eng. Geol. 1999; 54:21–31; Eng. Geol. 2001; 60:127–138; Coupled Thermo-Hydro-Mechanical-Chemical Processes in Geo-systems. Elsevier: Amsterdam, 2005; 457–464). We here apply the method to kaolinite clay to investigate the permeability, diffusion and related similitude law. The obtained results are supported by existing experimental data. Copyright © 2008 John Wiley & Sons, Ltd.