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8
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5644303444
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note
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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
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10
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33847089287
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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).
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J. Am. Chem. Soc.
, vol.99
, pp. 7403
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Owicki, J.C.1
Scheraga, H.A.2
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11
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84946445663
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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).
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Mol. Phys.
, vol.54
, pp. 1335
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-
Bounds, D.G.1
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12
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85030199889
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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
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Newman, A.C.D.1
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14
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0028493281
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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)
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Alvero, R.1
Alba, M.D.2
Castro, M.A.3
Trillo, J.M.4
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15
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0023524802
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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)
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Appl. Clay Sci.
, vol.2
, pp. 343
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Pusch, R.1
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16
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0018479101
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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)
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Clays Clay Miner
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, pp. 213
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Giese, R.F.1
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17
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0027445997
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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)
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Rev Geophys.
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Bleam, W.F.1
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5644257623
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note
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3.
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20
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0018287845
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D. J. Cebula, R. K Thomas, S. Middleton, R. H. Ottewill, J. W. White, Clays Clay Miner 27, 39 (1979).
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Cebula, D.J.1
Thomas, R.K.2
Middleton, S.3
Ottewill, R.H.4
White, J.W.5
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22
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33751391474
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J M Cases et al., Langmuir 8, 2730 (1992).
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Langmuir
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Cases, J.M.1
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F. Kraehenbuehl, H. F. Stoeckli, F. Brunner, G Kahr, M Muller-Vonmoos, Clay Miner. 22, 1 (1987).
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Clay Miner.
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Kraehenbuehl, F.1
Stoeckli, H.F.2
Brunner, F.3
Kahr, G.4
Muller-Vonmoos, M.5
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28
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J. J. Fripiat, A. Jelli, G. Poncelet, J. Andre, J Phys. Chem. 69, 2185 (1965).
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Fripiat, J.J.1
Jelli, A.2
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Andre, J.4
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J. M Trillo, J. Poyato, M. M. Tobias, M. A Castro, Clay Miner. 25, 485 (1990).
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Trillo, J.M.1
Poyato, J.2
Tobias, M.M.3
Castro, M.A.4
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31
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5644231360
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note
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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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