Journal article
Geometrically-frustrated interactions drive structural complexity in amorphous cal- cium carbonate
- Abstract:
- Amorphous calcium carbonate is an important precursor for biomineralization in marine organisms. Key outstanding problems include understanding the structure of amorphous calcium carbonate and rationalizing its metastability as an amorphous phase. Here we report high-quality atomistic models of amorphous calcium carbonate generated using state-of-the-art interatomic potentials to help guide fits to X-ray total scattering data. Exploiting a recently developed inversion approach, we extract from these models the effective Ca⋯Ca interaction potential governing the structure. This potential contains minima at two competing distances, corresponding to the two different ways that carbonate ions bridge Ca2+-ion pairs. We reveal an unexpected mapping to the Lennard-Jones–Gauss model normally studied in the context of computational soft matter. The empirical model parameters for amorphous calcium carbonate take values known to promote structural complexity. We thus show that both the complex structure and its resilience to crystallization are actually encoded in the geometrically frustrated effective interactions between Ca2+ ions.
- Publication status:
- Published
- Peer review status:
- Peer reviewed
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(Preview, Version of record, pdf, 2.4MB, Terms of use)
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- Publisher copy:
- 10.1038/s41557-023-01339-2
Authors
- Publisher:
- Springer Nature
- Journal:
- Nature Chemistry More from this journal
- Volume:
- 16
- Issue:
- 1
- Pages:
- 36–41
- Publication date:
- 2023-09-25
- Acceptance date:
- 2023-08-24
- DOI:
- EISSN:
-
1755-4349
- ISSN:
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1755-4330
- Language:
-
English
- Keywords:
- Pubs id:
-
1522152
- Local pid:
-
pubs:1522152
- Deposit date:
-
2023-09-06
Terms of use
- Copyright holder:
- Nicholas et al
- Copyright date:
- 2023
- Rights statement:
- © The Author(s) 2023. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons. org/licenses/by/4.0/.
- Notes:
- For the purpose of Open Access, the author has applied a CC BY public copyright licence to any Author Accepted Manuscript (AAM) version arising from this submission.
- Licence:
- CC Attribution (CC BY)
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