Calcium and magnesium carbonates play an important role in the chemistry of the hydrosphere, lithosphere, atmosphere and biosphere. From a technological point of view, the precipitation of carbonates in industrial and domestic environments represents a problem in terms of process efficiency and maintenance costs.The crystallisation and growth mechanisms of these compounds, as well as their structure and relative stability, are still a matter for investigation. In particular, relatively little data is available for the hydrated phases, due to limited natural occurrence and low stability. However, they may well play a role during the crystallisation and growth mechanism of the anhydrous phases (included Ca-Mg carbonate solid solutions) and in CO2 sequestration, especially at low temperature [1-5]. Information regarding the formation of mixed calcium-magnesium carbonates is also pertinent to understanding the dolomite problem.A comprehensive ab-initio and thermodynamic study of calcium-magnesium carbonates, of their hydrates and of the aqua-ions will be presented. Particular attention will be paid on the early stages of aggregation and growth in water. The good agreement between calculated and available experimental data attests to the validity of the applied computational approaches and of results.

Thermodynamics of Ca-Mg carbonates and their hydrates

242nd National Meeting (2011)

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