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Interaction of stable aggregates drives the precipitation of calcium phosphate in supersaturated solutions

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Abstract

Calcium phosphate is the main mineral phase within our bodies, but despite many studies there is not yet a consensus on how it nucleates. We have used molecular dynamics simulations to investigate the interactions of ions in solution and the stability of nanoparticles. At high concentrations, we show that calcium and hydrogen phosphate ions associate to form negatively charged clusters that grow further through a combination of ion attachment and particle–particle interactions. Additional analysis of a cluster of 16 ions at experimental concentrations showed that this is (meta)stable in solution and actually densifies during the simulation. Free energy calculations probing the stability of the nanoparticles further demonstrated that they occupy a free energy minimum lower than the free ions or ion pairs in solution suggesting that calcium phosphate nucleation and growth may occur through the aggregation of small negatively charged clusters.

Graphical abstract: Interaction of stable aggregates drives the precipitation of calcium phosphate in supersaturated solutions

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Publication details

The article was received on 30 Apr 2019, accepted on 22 Aug 2019 and first published on 08 Oct 2019


Article type: Paper
DOI: 10.1039/C9CE00658C
CrystEngComm, 2019, Advance Article
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    Interaction of stable aggregates drives the precipitation of calcium phosphate in supersaturated solutions

    R. Innocenti Malini, C. L. Freeman and J. H. Harding, CrystEngComm, 2019, Advance Article , DOI: 10.1039/C9CE00658C

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