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Water solubility in calcium aluminosilicate glasses investigated by first principles techniques

Abstract : First-principles techniques have been employed to study the reactivity of water into a calcium aluminosilicate glass. In addition to the well known hydrolysis reactions Si-O-Si+h2O->Si-OH + Si-OH and Si-O-Al+h2O-> Si-OH+Al-OH, a peculiar mechanism is found, leading to the formation of an AlO3–H2O entity and the breaking of Al–O–Si bond. In the glass bulk,most of the hydrolysis reactions are endothermic. Only a few regular sites are found reactive (i.e. in association with an exothermic reaction), and in that case, the hydrolysis reaction leads to a decrease of the local disorder in the amorphous vitreous network. Afterwards, we suggest that ionic charge compensators transform into network modifiers when hydrolysis occurs, according to a global process firstly suggested by Burnham in 1975. Our theoretical computations provide a more general model of the first hydrolysis steps that could help to understand experimental data and water speciation in glasses.
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Submitted on : Friday, December 17, 2010 - 4:20:59 PM
Last modification on : Thursday, September 16, 2021 - 12:56:02 PM

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F. Bouyer, G. Geneste, Simona Ispas, Walter Kob, Patrick Ganster. Water solubility in calcium aluminosilicate glasses investigated by first principles techniques. Journal of Solid State Chemistry, Elsevier, 2010, 183 (12), pp.2786. ⟨10.1016/j.jssc.2010.08.031⟩. ⟨hal-00547893⟩

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