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• W2034625286 startingPage "10764" @default.
• W2034625286 abstract "Monte Carlo molecular simulations of the hydration of K-saturated Wyoming-type montmorillonite at constant stress in the NPzzT ensemble and at constant chemical potential in the grand canonical μVT ensemble, under basin-like conditions of 353 K and 625 bar, show a strong tendency of the K+ ions to adhere to the siloxane surface, forming predominant inner-sphere complexes with tetrahedral oxygen atoms and adsorbed water molecules. Simulations in the grand canonical ensemble predict that none of the K-montmorillonite hydrates, the one-, two-, and three-layer hydrates, are stable in this environment of high depth, temperature, and pressure. The most nearly stable configuration corresponds to the one-layer hydrate, characterized by a d001 spacing of 12.75 Å, the adsorbed water being 60 molecules/layer or 180.83 mg of H2O/g of clay, an internal energy of −22.73 kcal/mol, an interlayer density of 0.365 g/mL, and a pressure tensor, Pzz, of 1999.9 bar. The interlayer structure consists of two close layers of water molecules 0.50 Å from the midplane, with broad shoulders on the sides, the protons oriented toward the midplane and the siloxane surfaces, and the K+ ions close to the clay surfaces and on the interlayer midplane." @default.
• W2034625286 created "2016-06-24" @default.
• W2034625286 creator A5048698394 @default.
• W2034625286 creator A5059385040 @default.
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• W2034625286 date "2004-10-27" @default.
• W2034625286 modified "2023-10-11" @default.
• W2034625286 title "Monte Carlo Molecular Simulation of the Hydration of K-Montmorillonite at 353 K and 625 bar" @default.
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• W2034625286 doi "https://doi.org/10.1021/la049349g" @default.
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• W2034625286 hasPublicationYear "2004" @default.
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