Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation
Open accessAbstract
In recent years atomistic simulations have become increasingly important in providing molecular insight to complement experiments. Even for the seemingly simple case of ion-pair formation a detailed atomistic picture of the structure and relative stability of the contact, solvent-shared and solvent-separated ion pairs can only be readily achieved by computer simulation. Here a new force field parametrization for the alkaline-earth carbonate interactions in water has been developed by fitting against experimental thermodynamic and structural data. We demonstrate that the present force field can accurately reproduce the dynamics and thermodynamics of the ions in solution, which is the key to producing quantitatively accurate data that can be compared against experiment.
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Carbonate anions can catalyse the water exchange reaction around Mg2+ in the solvent-separated ion-pair state.
“This is consistent with the prospect of synergistic effects arising from carbonate anions that can catalyse the water exchange reaction around Mg 2+ in the solvent-separated ion-pair state.131”
From Molecular-scale mechanisms of CO2 mineralization in nanoscale interfacial water films (2022) · cites this paper as [131]
In “Solution Properties of Individual Ions” (page unavailable), the paper says water exchange around Mg²⁺ might be faster when Mg²⁺ is bound to carbonate, but reports no exchange during a 50 ns simulation. That possibility concerns carbonate-bound Mg²⁺, not the solvent-separated ion-pair state specified in the claim; the paper does not establish catalysis in that state. (LLM, conf=0.87)
Experimental — accuracy not yet measuredThe ~67 kJ/mol reduction of the energy barrier is much larger than the ~16 kJ/mol difference between the Mg2+ and Ca2+ transition energy barriers from solvent-separated to monodentate contact ion-pair states.
“For example, the ~67 kJ/mol reduction of the energy barrier is much larger than the ~16 kJ/mol 131 difference between the Mg 2+ and Ca 2+ transition energy barriers from solvent-separated to monodentate contact ion-pair states.”
From Molecular-scale mechanisms of CO2 mineralization in nanoscale interfacial water films (2022) · cites this paper as [131]
The AMOEBA and new rigid-ion force fields reproduce the toroidal water oxygen density around carbonate, whereas the former rigid-ion parameters concentrate water oxygen density predominantly along each C-Oc direction.
“While the AMOEBA and new rigid-ion force fields are both able to reproduce this specific structure, this is not the case of the former rigid-ion parameters 20 which seem to concentrate the water oxygen density predominantly along each C-O c direction instead.”
From Computational Insights into Mg<sup>2+</sup> Dehydration in the Presence of Carbonate (2022) · cites this paper as [20]
The former rigid-ion parameters produce a bimodal first peak in the C-Ow RDF, indicating a wider distribution of C-Ow distances in the first hydration shell.
“the RDF between carbon of carbonate and oxygen of water obtained with the former rigid-ion parameters 20 displays a bimodal first peak, indicating a wider distribution of C-O w distances in the first hydration shell.”
From Computational Insights into Mg<sup>2+</sup> Dehydration in the Presence of Carbonate (2022) · cites this paper as [20]
The current and former rigid-ion force fields predict shorter Mg-O distances in the first solvation shell, 1.94 Å for this work and 1.99 Å for Raiteri et al.
“both the current and former non-polarizable rigid-ion force fields predict slightly shorter Mg-O distances in the first solvation shell, with r M g-O = 1.94 Å (this work) and r M g-O = 1.99 Å. 20”
From Computational Insights into Mg<sup>2+</sup> Dehydration in the Presence of Carbonate (2022) · cites this paper as [20]
The absence of water exchange suggests a water residence time greater than 50 ns and a high energy barrier for water exchange at Mg2+.
“suggesting a water residence time greater than 50 ns and a high energy barrier for water exchange at Mg 2+ , in agreement with previous experimental 19 and theoretical 20,63 results.”
From Computational Insights into Mg<sup>2+</sup> Dehydration in the Presence of Carbonate (2022) · cites this paper as [20]
Raiteri et al. observed no water exchange in a 50 ns unbiased classical molecular dynamics simulation of Mg2+ in water.
“Raiteri et al. 20 did not observe any water exchange in a 50 ns unbiased classical molecular dynamics simulation of the magnesium ion in water.”
From Computational Insights into Mg<sup>2+</sup> Dehydration in the Presence of Carbonate (2022) · cites this paper as [20]
The older rigid-ion force field predicted the monodentate ion pair to be more stable than the solvent-shared configuration by about 15 kJ/mol.
“the older rigid-ion force field by Raiteri et al., 20 which predicted the monodentate ion pair to be more stable than the solvent-shared configuration by ≈15 kJ/mol”
From Computational Insights into Mg<sup>2+</sup> Dehydration in the Presence of Carbonate (2022) · cites this paper as [20]
The former rigid-ion force field showed a significant free energy barrier of about 27 kJ/mol, lower than the current models, consistent with its less exergonic Mg2+ hydration free energy.
“this model also showed a significant free energy barrier (≈27”
From Computational Insights into Mg<sup>2+</sup> Dehydration in the Presence of Carbonate (2022) · cites this paper as [20]
The present polarizable and rigid-ion parameterizations performed similarly to or better than the Raiteri et al. rigid-ion force field in describing thermodynamic and structural properties of hydrated Mg2+ and CO3.
“Overall, the present parameterizations for the polarizable and rigidion models performed similarly to or better than the Raiteri et al. 20 rigid-ion force field in describing the thermodynamic and structural properties of hydrated Mg 2+ and CO 2 - 3 ions.”
From Computational Insights into Mg<sup>2+</sup> Dehydration in the Presence of Carbonate (2022) · cites this paper as [20]
The Raiteri et al. rigid-ion force field overestimated the Mg-CO3 association free energy by more than 10 kJ/mol, largely because the contact ion pair state was excessively stable.
“this force field overestimated the Mg-CO 3 association free energy by more than 10 kJ/mol (Table 4), which was largely due to the excessive stability of the contact ion pair state.”
From Computational Insights into Mg<sup>2+</sup> Dehydration in the Presence of Carbonate (2022) · cites this paper as [20]
The old rigid-ion force field did not display such an intermediate minimum, and its minimum energy path suggests that ion pair formation occurs with carbonate moving closer first and then pushing away a water molecule.
“This is at variance with the prediction from the old rigid-ion force field, which did not display such minimum in the 2D FES, and whose minimum energy path seems to suggest that the formation of the ion pair would occur with the carbonate group moving closer to Mg 2+ first and then pushing away one water molecule from the coordination shell.”
From Computational Insights into Mg<sup>2+</sup> Dehydration in the Presence of Carbonate (2022) · cites this paper as [20]
The magnesium carbonate ion pairing free energies are now in excellent agreement with experimental data, which is a significant improvement over former rigid-ion models.
“Importantly, the magnesium carbonate ion pairing free energies are now in excellent agreement with experimental data, which is a significant improvement over former rigid-ion models.20”
From Computational Insights into Mg<sup>2+</sup> Dehydration in the Presence of Carbonate (2022) · cites this paper as [20]
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- Authors
- Raiteri, P., Demichelis, R., & Gale, J. D.
- Affiliations
- Curtin University (AU)
- Corresponding author
- Raiteri, Paolo
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2015-10-21
- Volume
- 119
- Issue
- 43
- Pages
- 24447-24458
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2286413847
- Semantic Scholar
- b42ffab64f802a6b5b80c2fdba89531f6776a549
- Cited by
- 185
- References
- 84
- Citations by year
- 2026: 16 · 2025: 7 · 2024: 14 · 2023: 21 · 2022: 26 · 2021: 26 · 2020: 18 · 2019: 14 · 2018: 20 · 2017: 15 · 2016: 7 · 2015: 1
- FWCI
- 7.28
- Type
- journal article
- Language
- en
- Open access
- green
- hdl.handle.net
- Locations
- The Journal of Physical Chemistry C (publishedVersion)
- eSpace (Curtin University) (submittedVersion)
- Funders
- Curtin University of Technology
- Australian Research Council (DP0986999, FT130100463)
- Topics
- 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
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Spectroscopy and Quantum Chemical Studies
- Keywords
- alkaline earth carbonates, force field parameterization, ion pairing, aqueous speciation, thermodynamic consistency, calcium carbonate, magnesium carbonate, ion solvation, contact ion pairs, solvent-separated ion pairs
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
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