Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics
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Abstract
The speciation of calcium carbonate in water is important to the geochemistry of the world's oceans and has ignited significant debate regarding the mechanism by which nucleation occurs. Here, it is vital to be able to quantify the thermodynamics of ion pairing versus higher order association processes in order to distinguish between possible pathways. Given that it is experimentally challenging to quantify such species, here we determine the thermodynamics for ion pairing and multiple binding of calcium carbonate species using bias-enhanced molecular dynamics. In order to examine the uncertainties underlying these results, we derived a new polarizable force field for both calcium carbonate and bicarbonate in water based on the AMOEBA model to compare against our earlier rigid ion model, both of which are further benchmarked against ab initio molecular dynamics for the ion pair. Both force fields consistently indicate that the association of calcium carbonate ion pairs to form larger species is stable, though with an equilibrium constant that is lower than for ion pairing itself.
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The authors previously introduced AMOEBA parameters for Ca-carbonate in solution that improved Ca-carbonate ion binding free energies relative to earlier non-polarizable models.
“We have recently introduced a new set of parameters based on the AMOEBA model for the interaction of calcium in solution with carbonate 26 that have improved the Ca-carbonate ion binding free energies compared to previous non-polarizable models.”
From Computational Insights into Mg<sup>2+</sup> Dehydration in the Presence of Carbonate (2022) · cites this paper as [26]
The new rigid-ion force field was developed by targeting the experimental hydration free energy of the aqueous ions and using ab initio carbonate-water radial distribution functions to guide refitting of CO3-water interactions.
“Analogously to the AMOEBA potential, we targeted the experimental hydration free energy of the aqueous ions reported by Marcus, 38 and we used the ab initio carbonate water radial distribution functions 26 to guide the refitting of the CO 3 -water interactions.”
From Computational Insights into Mg<sup>2+</sup> Dehydration in the Presence of Carbonate (2022) · cites this paper as [26]
Charge localization on the anion has been shown to be a problem for the determination of the ion pair binding free energy from DFT.
“In addition, by studying only the transition between the monoand bi-dentate configuration we have limited the errors related to charge localization on the anion, which has been shown to be a problem for the determination of the ion pair binding free energy from DFT, 26 as is the necessary use of a smaller cell size.”
From Computational Insights into Mg<sup>2+</sup> Dehydration in the Presence of Carbonate (2022) · cites this paper as [26]
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Self-citation
- Authors
- Raiteri, P., Schuitemaker, A., & Gale, J. D.
- Affiliations
- Curtin University (AU)
- Corresponding author
- Raiteri, Paolo
- Gale, Julian D.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2020-04-07
- Volume
- 124
- Issue
- 17
- Pages
- 3568-3582
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W3014865952
- Cited by
- 63
- References
- 86
- Citations by year
- 2026: 11 · 2025: 7 · 2024: 13 · 2023: 15 · 2022: 7 · 2021: 7 · 2020: 3
- FWCI
- 2.08
- Type
- journal article
- Language
- en
- Open access
- green
- doi.org
- Licence
- Locations
- The Journal of Physical Chemistry B (publishedVersion)
- ChemRxiv (acceptedVersion, cc-by-nc-nd)
- PubMed (publishedVersion)
- eSpace (Curtin University) (submittedVersion)
- Royal College of Surgeons in Ireland (submittedVersion, cc-by-nc-nd)
- Funders
- Curtin University of Technology
- Australian Research Council (FL180100087, FT130100463)
- Topics
- Physical Sciences › Materials Science › Biomaterials › Calcium Carbonate Crystallization and Inhibition
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
- Keywords
- calcium carbonate, ion pairing, polarizable force field, AMOEBA force field, bicarbonate, calcium carbonate nucleation, equilibrium constants, marine geochemistry
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