The role of diffusion in the nucleation of calcium carbonate

Dou, Xiangyu; Huang, Haizhou; Han, Yongsheng

doi:10.1016/j.cjche.2021.03.039

Cited by 7 publications

(1 citation statement)

References 38 publications

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“…A single-step activated process in CNT conflicts with the pre-nucleation process in the nucleation of calcium carbonate [11]. The dynamical nucleation theory (DNT) combined with the liquid drop model [12,13] was later developed to predict the CaCO 3 nucleation rate [14]. Nonclassical pathways for CaCO 3 nucleation refer to the pre-nucleation cluster (PNC) aggregation and the transformation of amorphous calcium carbonate (ACC), usually operating under a wide array of biologically and environmentally relevant conditions [15,16].…”

Section: Introductionmentioning

confidence: 99%

The Effect of Crystal Seeds on Calcium Carbonate Ion Pair Formation in Aqueous Solution: A ReaxFF Molecular Dynamics Study

Wang¹,

Yang²,

Jiang³

et al. 2022

Crystals

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The effect of crystal seeds on calcium carbonate (CaCO3) cluster formation in aqueous solution is of interest in the fields of geochemistry, inorganic chemistry, atmospheric science, biomedicine, biomineralization, and tissue engineering. Due to an instantaneous and microscopic process, it is still experimentally challenging to directly capture the CaCO3 pre-nucleation. This study employed reactive force field (ReaxFF) molecular dynamics simulations to explore the variation among CaCO3 ion pairs in an aqueous solution with or without crystal seeds. The results show that the addition of crystal seeds can improve CaCO3 ion pair formation. We found that the surface of the calcite phase, compared with the metastable vaterite phase, prefers to attach the ion pairs from solution via proton transfer. This work sheds light on the effect of different crystal seeds on CaCO3 ion pair formation as a precursor of pre-nucleation clusters.

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