Abstract
We here give a numerical analysis method of a diffusion problem including sorption chemistry for bentonite clay. Bentonite predominantly consists of the microscopic smectitic clay minerals (mainly montmorillonite and beidellite). Physico-chemical properties of smectite clays such as diffusivity of chemical species and adsorptivity on surface of clay mineral are characterized by crystalline structure of hydrated smectite minerals. To obtain the microscopic properties of the hydrated smectite, the molecular behavior is analyzed by a molecular dynamic (MD) simulation. We understand at least two types of adsorption are formed on the smectite surface; outer sphere complex and inner sphere complex. The inner sphere complex occurs on the edge sites of clay minerals. The amount of mono-layer of cations on the edge surface is considered as the adsorptivity of smectite in the microscopic level. A multiscale homogenization analysis (HA) is applied to extend the microscopic characteristics of the hydrated smectite to the macroscopic behavior. The diffusion and adsorption of a radioactive specie, cesium (Cs), is introduced by this analysis. The calculated results appear to be acceptable.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Auerbach SM, Carrado KA, Dutta PK, ed (2004) Handbook of Layered Materials, Marcel Dekker
Auriault JL, Lewanska J (1997) Effective diffusion coefficient: From homogenization to experiment. Trans Porous Media 27: 205–223
Baeyens B, Bradbury M (1997) A mechanistic description of Ni and Zn sorption on Na-montmorillonite Part I: Titration and sorption measurement. J Contaminant Hydrology 27:199–222
Bear J, Vejjuijt A (1987) Modeling Groundwater Flow and Pollution, D.Reidel Pub
Clay Science Society of Japan (1987) Clay Handbook, Gihodo-shuppan (in Japanese)
Cormenzana JL, Gutierrez MG, Missana T, Junghanns A (2003) Simulation estimation of effective and apparent diffusion coeffients in compacted bentonite. J Contaminant Hydrology 61: 63–72
Greathouse JA, Refson K, Sposito G (2000) Molecular dynamics simulation of water mobility in magnesium-smectite hydrates. Am Chem Soc 122:11459–11464
Gutierrez GM, Missana T, Mingarro M, Samper J, Dai Z, Molinero J (2001) Solute transport properties of compacted Ca-bentonite used in FEBEX project. J Contaminant Hydrology 47:127–137
Inskeep WP, Baham J (1983) Adsorption of Cd(II) and Cu(II) by Na-montmorillonite at low surface coverage. Soil Sci Soc Am J 47: 660–665
Ito M, Okamoto M, Shibata M, Sasaki Y, Danhara T, Suzuki K, Watanabe T (1993) Mineral composition analysis of bentonite, Tech. Report of Power Reactor and Nuclear Fuel Development Co., PNC TN8430 93-003 (in Japanese)
Japan Nuclear Cycle Development Institute (JNC) (1999) Second Progress Report on Research and Development for Geological Disposal of High-level Waste in Japan
Kawamura K, Ichikawa Y (2001) Physical properties of clay minerals and water - By means of molecular dynamics simulations. Bull Earthq Res Inst., Univ. Tokyo, 76: 311–320
Leote de Carvalho RJF, Skipper NT (2001) Atomistic computer simulation of the clay-fluid interface in colloidal laponite. J Chem Phys 114(8): 3727–3733
Lowenthal MD (1997) Radioactive-Waste Classification in the United States: History and Current Predicaments, Center of Nuclear and Toxic Waste Management, Univ. California Berkeley
Maes A, Peigneur P, Cremers A (1976) Thermodynamics of transition metal ion exchange in montmorillonite. In: Bailey SW (ed) Proceedings of International Clay Conference, Mexico City, Appl Pulb pp. 319–329
Mitchell JK (1976) Fundamental of Soil Behavior, John Wiley & Sons
Nakano M, Kawamura K, Ichikawa Y (2003) Local structural information of Cs in smectite hydrates by means of an EXAFS study and molecular dynamics simulations. Appl Clay Sci 23: 25–23
Peigneur P, Maes A, Cremers A (1975) Heterogeniety of charge density distribution in montmorillonite as inferred from cobalt adsorption. Clays Clay Miner 23: 71–75
Pusch R (1994) Waste Disposal in Rock, Elsevier
Rouquerol F, Rouquerol J, Sing K (1999) Adsorption by Powers and Porous Solid, Academic Press
Robinson RA, Stokes RH (1970) Electrolyte Solutions, 2nd ed., Butterworth (Dover ed., 2002)
Salles J, Thovert JF, Delammay R, Prevors L, Auriault JL, Adler PM (1993) Taylor dispersion in porous media; Determination of the dispersion tensor. Phys Fluids A5(10): 2348–2376
Sanchez-Palencia E (1980) Non-Homogeneous Media and Vibration Theory, Lec. Notes in Phy. 127, Springer-Verlag, Berlin
Sposito G (1984) The Surface Chemistry of Soil, Oxford University Press
Tamamushi R (1991) Electrochemistry, 2nd ed., Tokyo Kagaku Dojin (in Japanese)
Terzaghi K (1943) Theoretical Soil Mechanics, Wiley
Yong RN, Boonsinsuk P, Yiotis D (1985) Creep behavior of a buffer material for nuclear fuel waste vault. Can Geotech J 22: 541–550
Zachara JM, Smith SC, Resch CT, Cowan CE (1993) Cadmium sorption on specimen and soil smectite in sodium and calcium electrolytes. Soil Sci Soc Am J 57: 1491–1501
Ziper C, Komarneni S, Baker DE (1988) Specific cadmium sorption in relation to the crystal chemistry of clay minerals. Soil Sci Soc Am J 52: 49–53
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Prayongphan, S., Ichikawa, Y., Kawamura, K. et al. Diffusion with micro-sorption in bentonite: evaluation by molecular dynamics and homogenization analysis. Comput Mech 37, 369–380 (2006). https://doi.org/10.1007/s00466-005-0676-3
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s00466-005-0676-3