Freeman, C.L. orcid.org/0000-0002-6326-1211 and Harding, J.H. orcid.org/0000-0001-8429-3151 (2023) The transformation of amorphous calcium carbonate to calcite and classical nucleation theory. Journal of Crystal Growth, 603. 126978. ISSN 0022-0248
Abstract
The interfaces of calcite with water, dehydrated and hydrated amorphous calcium carbonate are studied with molecular dynamics simulations. The interfacial energies demonstrate that the calcite interface is most stable when in contact with water or low concentration solutions rather than amorphous calcium carbonate. These values are used to test the interplay between supersaturation and the interfacial energy for calcite. They demonstrate that a dissolution-reprecipitation process should always be energetically preferred to a solid state transformation of amorphous calcium carbonate to calcite.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2022 The Authors. Published by Elsevier B.V. This is an Open Access article distributed under the terms of the Creative Commons Attribution Licence (https://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
Keywords: | A1 Interfaces; A1 Computer simulation; A1 Supersaturated solutions; A2 Growth from solutions; B1 Minerals; B1 Calcium compounds |
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) |
Funding Information: | Funder Grant number ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL EP/E015190/1 ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL EP/R018820/1 Engineering and Physical Sciences Research Council EP/R029431/1 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 28 Nov 2022 10:49 |
Last Modified: | 28 Nov 2022 10:49 |
Status: | Published |
Publisher: | Elsevier BV |
Refereed: | Yes |
Identification Number: | 10.1016/j.jcrysgro.2022.126978 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:193802 |