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Volumn 271, Issue 5252, 1996, Pages 1102-1104

The swelling of clays: Molecular simulations of the hydration of montmorillonite

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SOLUTION; CLAY MINERAL; HYDRATION; MOLECULAR DYNAMICS; MONTMORILLONITE; SWELLING;

EID: 0029730077     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.271.5252.1102     Document Type: Article
Times cited : (398)

References (31)
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    • note
    • On average, 100,000 time steps were used for equilibration at every interlayer distance During equilibration and at equilibrium, we attempted moves every third time step, using orientational-bias Monte Carlo methods to delete or insert water molecules in the interlayer space The success rate depended very much on the lattice spacings. For example, at 9.8 A, ∼0 7% of the insertion or deletion moves were accepted, whereas at 26 Å, ∼14% of the moves were successful
  • 10
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    • The model used for water-water interactions is the ab initio-derived Matsuoka-Clementi-Yoshimine (MGY) model [J. C. Owicki and H. A. Scheraga, J. Am. Chem. Soc. 99, 7403 (1977)], which we supplemented by including internal angle flexibility of the water molecules. The model we used for sodium-water interactions was the Bounds model [D. G. Bounds, Mol. Phys. 54, 1335 (1985)]. This mode gives the correct number of water molecules in the first coordination shell of sodium (8).
    • (1977) J. Am. Chem. Soc. , vol.99 , pp. 7403
    • Owicki, J.C.1    Scheraga, H.A.2
  • 11
    • 84946445663 scopus 로고
    • The model used for water-water interactions is the ab initio-derived Matsuoka-Clementi-Yoshimine (MGY) model [J. C. Owicki and H. A. Scheraga, J. Am. Chem. Soc. 99, 7403 (1977)], which we supplemented by including internal angle flexibility of the water molecules. The model we used for sodium-water interactions was the Bounds model [D. G. Bounds, Mol. Phys. 54, 1335 (1985)]. This mode gives the correct number of water molecules in the first coordination shell of sodium (8).
    • (1985) Mol. Phys. , vol.54 , pp. 1335
    • Bounds, D.G.1
  • 12
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    • 2]; that is, one of four Al cations in the octahedral sheet was replaced by a Mg cation Sixteen unit lattices were used in the simulations, and periodic boundary conditions in all directions were applied The net negative charge of the clay was balanced by eight sodium cations placed randomly in the interlayer. This ensured that the entire system, including clay, water, and counterions, was electroneutral
    • 2]; that is, one of four Al cations in the octahedral sheet was replaced by a Mg cation Sixteen unit lattices were used in the simulations, and periodic boundary conditions in all directions were applied The net negative charge of the clay was balanced by eight sodium cations placed randomly in the interlayer. This ensured that the entire system, including clay, water, and counterions, was electroneutral
    • (1987) Chemistry of Clays and Clay Surfaces , pp. 255-2601
    • Newman, A.C.D.1
  • 14
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    • R. Alvero, M. D Alba, M. A. Castro, J. M. Trillo, J. Phys Chem. 98, 7848 (1994); R. Pusch, Appl. Clay Sci. 2, 343 (1987); R. F. Giese, Clays Clay Miner 27, 213 (1979); W F Bleam, Rev Geophys. 31, 51 (1993)
    • (1994) J. Phys Chem. , vol.98 , pp. 7848
    • Alvero, R.1    Alba, M.D.2    Castro, M.A.3    Trillo, J.M.4
  • 15
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    • R. Alvero, M. D Alba, M. A. Castro, J. M. Trillo, J. Phys Chem. 98, 7848 (1994); R. Pusch, Appl. Clay Sci. 2, 343 (1987); R. F. Giese, Clays Clay Miner 27, 213 (1979); W F Bleam, Rev Geophys. 31, 51 (1993)
    • (1987) Appl. Clay Sci. , vol.2 , pp. 343
    • Pusch, R.1
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    • R. Alvero, M. D Alba, M. A. Castro, J. M. Trillo, J. Phys Chem. 98, 7848 (1994); R. Pusch, Appl. Clay Sci. 2, 343 (1987); R. F. Giese, Clays Clay Miner 27, 213 (1979); W F Bleam, Rev Geophys. 31, 51 (1993)
    • (1979) Clays Clay Miner , vol.27 , pp. 213
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    • R. Alvero, M. D Alba, M. A. Castro, J. M. Trillo, J. Phys Chem. 98, 7848 (1994); R. Pusch, Appl. Clay Sci. 2, 343 (1987); R. F. Giese, Clays Clay Miner 27, 213 (1979); W F Bleam, Rev Geophys. 31, 51 (1993)
    • (1993) Rev Geophys. , vol.31 , pp. 51
    • Bleam, W.F.1
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    • note
    • 3.
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    • note
    • We thank A. van Helden and D. Frenkel for helpful comments on the manuscript, and the Shell group for permission to publish these results


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