Innocenti Malini, R., L. Freeman, C. and Harding, J.H. orcid.org/0000-0001-8429-3151 (2019) Interaction of stable aggregates drives the precipitation of calcium phosphate in supersaturated solutions. CrystEngComm, 21 (42). pp. 6354-6364.
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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2019 The Authors. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (https://creativecommons.org/licenses/by/3.0/). |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 12 Nov 2019 12:28 |
Last Modified: | 12 Nov 2019 12:28 |
Status: | Published |
Publisher: | Royal Society of Chemistry (RSC) |
Refereed: | Yes |
Identification Number: | 10.1039/c9ce00658c |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:153397 |