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• W2084822977 startingPage "1450028" @default.
• W2084822977 abstract "The structures of Ca 2+ hydrates in the interlayer space of montmorillonites (MMT) were studied by periodic density functional theory (DFT) calculations under the GGA/PBE approximation. Affected by the internal surfaces, which are rich of negative charge, the Ca 2+ hydration exhibits different behaviors from that in gas phase. The Ca 2+ is located at the six-oxygen-ring (SOR) on the internal surface in dry MMT, while the incoming water molecules bind with the Ca 2+ , the O atoms on surface, and/or with each other. The water molecules have a tendency of forming a hydrogen bond (HB) network that connects the upper and lower surfaces. Attracted by surrounding water molecules, the Ca 2+ gradually moves outward with increasing number of water molecules. Moreover, the hydration energy (E H ) of Ca 2+ is determined not only by the interaction between Ca 2+ and H 2 O , but also by that among Ca 2+ , H 2 O and the surfaces. As a result, the E H has only small changes for additional incoming water molecules, in contrast to the great and monotonic decrease in gas phase." @default.
• W2084822977 created "2016-06-24" @default.
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• W2084822977 date "2014-06-01" @default.
• W2084822977 modified "2023-09-23" @default.
• W2084822977 title "A density functional theory study of the hydration of calcium ions confined in the interlayer space of montmorillonites" @default.
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• W2084822977 doi "https://doi.org/10.1142/s021963361450028x" @default.
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