Malini, R.I., Bushuev, Y.G., Hall, S.A. et al. (3 more authors) (2016) Using simulation to understand the structure and properties of hydrated amorphous calcium carbonate. CrystEngComm, 18 (1). pp. 92-101. ISSN 1466-8033
Abstract
We report results from studies using four different protocols to prepare hydrated amorphous calcium carbonate, ranging from random initial structures to melting hydrated mineral structures. All protocols give good agreement with experimental X-ray structure factors. However, the thermodynamic properties, ion coordination environments, and distribution of water for the structures produced by the protocols show statistically significant variation depending on the protocols used. We discuss the diffusivity of water through the various structures and its relation to experiments. We show that one protocol (based on melting ikaite) gives a structure where the water is mobile, due to the presence of porosity in the amorphous structure. We conclude that our models of hydrated amorphous calcium carbonate do give a range of behaviour that resembles that observed experimentally, although the variation is less marked in the simulations than in experiments.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2015 Royal Society of Chemistry. This is an author produced version of a paper subsequently published in CrystEngComm. Uploaded in accordance with the publisher's self-archiving policy. |
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 (EPSRC) EP/I001514/1 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 17 Feb 2016 16:20 |
Last Modified: | 12 Dec 2016 17:22 |
Published Version: | http://dx.doi.org/10.1039/c5ce01536g |
Status: | Published |
Publisher: | Royal Society of Chemistry |
Refereed: | Yes |
Identification Number: | 10.1039/c5ce01536g |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:93455 |