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New Approach for Predicting the Long-Term Behavior of Bentonite: The Unified Method of Molecular Dynamics and Homogenization Analysis

Published online by Cambridge University Press:  10 February 2011

K. Kawamura ,
Y. Ichikawa ,
M. Nakano ,
K. Kitayama  and
H. Kawamura
K. Kawamura
Affiliation:
Dept of Earth & Planetary Sci., Tokyo Institute of Tech., Meguro-ku, Tokyo 152, Japan, kats@geo.titech ac.jp
Y. Ichikawa
Affiliation:
Dept of Geotech. & Env. Eng., Nagoya Univ., Nagoya 464-01, Japan; a40346a@nucc.cc.nagoya-u acjp
M. Nakano
Affiliation:
Dept of Biological & Env. Eng., Univ. of Tokyo, Bunkyo-ku, Tokyo 113, Japan; ahannya@hongo.ecc.u-tokyo acjp
K. Kitayama
Affiliation:
Tokyo Electric Power Co., Chiyoda-ku, Tokyo 100, Japan
H. Kawamura
Affiliation:
Obayashi Co., Bunkyo-ku, Tokyo 113, Japan
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Abstract

For predicting the long-term behavior of bentonite, we present a new and unified simulation procedure of Molecular Dynamics Method (MD) and Homogenization Analysis (HA). The MD is applied to establish molecular-scale bentonite properties and the HA is introduced to extrapolate the molecular model to the bulk-scale continuum model.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 506: Symposium – Scientific Basis for Nuclear Waste Management XXI , 1997 , 359
Copyright
Copyright © Materials Research Society 1998

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References

REFERENCES

Ahrens, T.J. (1995); Mineral Physics and Crystallography, AGU.Google Scholar
Bakhvalov, N., & Panasenko, G (1984); Homogenization: Averaging Processes in Periodic Media, Nauka Pu., (English Trans. Kluwer Academic Pub. 1989).Google Scholar
Boek, E.S., Coveney, P.V, & Skipper, N.T. (1995a), “Molecular modeling of clay hydration: A study of hysteresis loops in the swelling curves of sodium montmorillonites”, Langmuir, 11, 4629–4631.Google Scholar
Boek, E.S., Coveney, P.V., & Skipper, N.T. (1995b), “Monte Carlo molecular modeling studies of hydrated Li-, Na-, and K-smectite: Understanding the role of potassium as a clay swelling inhibitor”, J. Am. Chem. Soc., 117, 12608–12617.Google Scholar
Delville, A. & Sokolowski, A (1993); “Adsorption of vapor at a solid interface: A molecular model of clay wetting”, J. Phys. Chem., 97, 6261–6271.Google Scholar
Delville, A. (1995), “Monte Carlo simulations of surface hydration: An application to clay wetting” J Phys. Chem., 99, 2033–2037.Google Scholar
Frenkel, D. & Smit, B. (1996); Understanding molecular simulation - From algorithms to applications, Academic Pr.Google Scholar
Fu, M.H., Zhang, Z.Z, & Low, P.F. (1990); “Changes in the properties of a montmorillonite-water system during the adsorption and desorption of water hysteresis”, Clays and Clay Minerals, 38, 485–492.Google Scholar
Ichikawa, Y, Wang, J.G, & Jeong, G.-C. (1996), “Micro/Macro Properties of Geomaterials: A Homogenization Method for Viscoelastic Problem”, Int. J. Structural Eng. and Mech., Vol.4, No.6, 631–644.Google Scholar
Karabomi, S., Smit, B., Heidug, W., Urai, J., & van Oort, E (1996), “The swelling of clays: Molecular simulations of the hydration of montmorillonite”, SCIENCE, 271, 1102–1104.Google Scholar
Kawamura, K. (1992); “Interatomic potential models for molecular dynamics simulations of multi-component oxides”, in Molecular Dynamics Simulations (ed. Yonezawa, F.), Springer, 88–97.Google Scholar
Kumagai, N., Kawamura, K., & Yokokawa, T. (1994), “An interatomic potential model for H2O: applications to water and ice polymorphs Mol.., 12(3-6), 177–186.Google Scholar
Sanchez-Palencia, E. (1980); Non-Homogeneous Media and Vibration Theory, Springer-Verlag.Google Scholar
Seiki, T., Wani, M., Wang, J.G, and Ichikawa, Y (1996); “A Homogenization Theory for Elasto-Visco-Plastic Materials and Its Application for Rock and Soil”, roc. Asia-Pacific Symp. Advances in Eng. Plasticity and Its Applications, Hiroshima 1996, ed Abe, T. et al. , Pergamon Pr., 427–432.Google Scholar
Skipper, N.T., Chang, F.-R.C., & Sposito, G (1995), “Monte Carlo simulation of interlayer molecular structure in swelling clay minerals. 1 Methodology”, Clays and Clay Minerals, 43(3), 285–293.Google Scholar
Skipper, N.T., Sposito, G, & Chang, F.-R.C. (1995), “Monte Carlo simulation of interlayer molecular structure in swelling clay minerals: 2. Monolayer hydrates”, Clays and Clay Minerals, 43(3), 294–303.Google Scholar
Teppen, B.J., Rasmussen, K., Bertsch, P.M., Miller, D.M., & Schaefer, L. (1997); “Molecular modeling of clay minerals. 1. Gibbsite, Kaolinite, pyrophyllite, and beidellite”, J. Phys. Chem. B, 101, 1579–1587.Google Scholar