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Dehydration-induced amorphous phases of calcium carbonate.

Saharay, M, Yazaydin, AO and Kirkpatrick, RJ (2013) Dehydration-induced amorphous phases of calcium carbonate. J Phys Chem B, 117 (12). pp. 3328-3336.

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Amorphous calcium carbonate (ACC) is a critical transient phase in the inorganic precipitation of CaCO3 and in biomineralization. The calcium carbonate crystallization pathway is thought to involve dehydration of more hydrated ACC to less hydrated ACC followed by the formation of anhydrous ACC. We present here computational studies of the transition of a hydrated ACC with a H2O/CaCO3 ratio of 1.0 to anhydrous ACC. During dehydration, ACC undergoes reorganization to a more ordered structure with a significant increase in density. The computed density of anhydrous ACC is similar to that of calcite, the stable crystalline phase. Compared to the crystalline CaCO3 phases, calcite, vaterite, and aragonite, the computed local structure of anhydrous ACC is most-similar to those of calcite and vaterite, but the overall structure is not well described by either. The strong hydrogen bond interaction between the carbonate ions and water molecules plays a crucial role in stabilizing the less hydrated ACC compositions compared to the more hydrated ones, leading to a progressively increasing hydration energy with decreasing water content.

Item Type: Article
Divisions : Surrey research (other units)
Authors :
Saharay, M
Kirkpatrick, RJ
Date : 28 March 2013
DOI : 10.1021/jp308353t
Related URLs :
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 12:44
Last Modified : 24 Jan 2020 22:45

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