Finney, A.R., Innocenti Malini, R., Freeman, C.L. orcid.org/0000-0002-6326-1211 et al. (1 more author) (2020) Amino acid and oligopeptide effects on calcium carbonate solutions. Crystal Growth & Design, 20 (5). pp. 3077-3092. ISSN 1528-7483
Abstract
Biological organisms display sophisticated control of nucleation and crystallization of minerals. In order to mimic living systems, deciphering the mechanisms by which organic molecules control the formation of mineral phases from solution is a key step. We have used computer simulations to investigate the effects of the amino acids arginine, aspartic acid, and glycine on species that form in solutions of calcium carbonate (CaCO3) at lower and higher levels of supersaturation. This provides net positive, negative, and neutral additives. In addition, we have prepared simulations containing hexapeptides of the amino acids to consider the effect of additive size on the solution species. We find that additives have limited impact on the formation of extended, liquid-like CaCO3 networks in supersaturated solutions. Additives control the amount of (bi)carbonate in solution, but more importantly, they are able to stabilize these networks on the time scales of the simulations. This is achieved by coordinating the networks and assembled additive clusters in solutions. The association leads to subtle changes in the coordination of CaCO3 and reduced mobility of the cations. We find that the number of solute association sites and the size and topology of the additives are more important than their net charge. Our results help to understand why polymer additives are so effective at stabilizing dense liquid CaCO3 phases.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2020 American Chemical Society. This is an open access article published under a Creative Commons Attribution (http://creativecommons.org/licenses/by/4.0) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited. |
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/I001514/1; EP/R018820/1 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 14 May 2020 07:30 |
Last Modified: | 14 May 2020 07:30 |
Status: | Published |
Publisher: | American Chemical Society (ACS) |
Refereed: | Yes |
Identification Number: | 10.1021/acs.cgd.9b01693 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:160476 |