Confined Water Dissociation in Disordered Silicate Nanometer-Channels at Elevated Temperatures: Mechanism, Dynamics and Impact on Substrates

DS Hou and DK Li and TJ Zhao and ZJ Li, LANGMUIR, 32, 4153-4168 (2016).

DOI: 10.1021/acs.langmuir.6b00444

The effects of elevated temperature on the physical and chemical properties of water molecules filled in the nanometer-channels of calcium silicate hydrate have been investigated by performing reactive molecular dynamics simulation on C-S-H gel subjected to high temperature from 500 to 1500 K. The mobility of interlayer water molecules is temperature-dependent: with the elevation of temperature, the self- diffusivity of water molecules increases, and the glassy dynamic nature of interlayer water at low temperature transforms to bulk water characteristic at high temperature. In addition, the high temperature contributes to the water dissociation and hydroxyl group formation, and proton exchange between neighboring water molecules and calcium. silicate substrate frequently happens. The hydrolytic reaction of water molecules results in breakage of the silicate chains and weakens the connectivity of the ionic covalent bonds in the C-S-H skeleton.

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