Issue 42, 2019

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

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

Supplementary files

Article information

Article type
Paper
Submitted
30 Apr 2019
Accepted
22 Aug 2019
First published
08 Oct 2019
This article is Open Access
Creative Commons BY license

CrystEngComm, 2019,21, 6354-6364

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, 21, 6354 DOI: 10.1039/C9CE00658C

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements