Garcia, N.A., Malini, R.I., Freeman, C.L. orcid.org/0000-0002-6326-1211 et al. (5 more authors) (2019) Simulation of calcium phosphate prenucleation clusters in aqueous solution : association beyond ion pairing. Crystal Growth & Design, 19 (11). pp. 6422-6430. ISSN 1528-7483
Abstract
Classical molecular dynamics simulations and free energy methods have been used to obtain a better understanding of the molecular processes occurring prior to the first nucleation event for calcium phosphate biominerals. The association constants for the formation of negatively charged complexes containing calcium and phosphate ions in aqueous solution have been computed, and these results suggest that the previously proposed calcium phosphate building unit, [Ca(HPO4)3]4–, should only be present in small amounts under normal experimental conditions. However, the presence of an activation barrier for the removal of an HPO42– ion from this complex indicates that this species could be kinetically trapped. Aggregation pathways involving CaHPO4, [Ca(HPO4)2]2–, and [Ca(HPO4)3]4– complexes have been explored with the finding that dimerization is favorable up to a Ca/HPO4 ratio of 1:2.
Metadata
Item Type: | Article |
---|---|
Authors/Creators: |
|
Copyright, Publisher and Additional Information: | © 2019 The Authors. This is an open access article published under a Creative Commons Attribution CC-BY License (https://pubs.acs.org/page/policy/authorchoice_ccby_termsofuse.html), which permits unrestricted use, distribution and reproduction in any medium,provided the author and source are cited. |
Dates: |
|
Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield) |
Funding Information: | Funder Grant number ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL (EPSRC) EP/R018820/1 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 06 Nov 2019 11:33 |
Last Modified: | 06 Nov 2019 11:33 |
Status: | Published |
Publisher: | American Chemical Society (ACS) |
Refereed: | Yes |
Identification Number: | 10.1021/acs.cgd.9b00889 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:152197 |