Computational Insights into Mg2+ Dehydration in the Presence of Carbonate
Water exchange around a free magnesium ion and magnesium paired with carbonate in aqueous solution was studied using free energy methods. Both a rigid-ion and a polarizable force field based on the AMOEBA model were examined. The parameters were adjusted to accurately reproduce the hydration structu...
| Main Authors: | , , |
|---|---|
| Format: | Journal Article |
| Language: | English |
| Published: |
AMER CHEMICAL SOC
2022
|
| Subjects: | |
| Online Access: | http://purl.org/au-research/grants/arc/FL180100087 http://hdl.handle.net/20.500.11937/91505 |
| _version_ | 1848765532512190464 |
|---|---|
| author | Aufort, Julie Raiteri, Paolo Gale, Julian |
| author_facet | Aufort, Julie Raiteri, Paolo Gale, Julian |
| author_sort | Aufort, Julie |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Water exchange around a free magnesium ion and magnesium paired with carbonate in aqueous solution was studied using free energy methods. Both a rigid-ion and a polarizable force field based on the AMOEBA model were examined. The parameters were adjusted to accurately reproduce the hydration structures of magnesium and carbonate in aqueous solution. The magnesium carbonate ion pairing free energies calculated with both force fields were found to be in excellent agreement with experimental data. Metadynamics simulations of the water exchange conducted with both models revealed that the formation of a contact magnesium carbonate ion pair significantly decreases the energy barrier for water exchange relative to the free magnesium ion in solution. This finding suggests that the presence of carbonate could accelerate the water exchange around magnesium and constitutes a first step toward a better understanding of the atomic-scale mechanisms involved in the nucleation of magnesium-bearing carbonate minerals. |
| first_indexed | 2025-11-14T11:36:45Z |
| format | Journal Article |
| id | curtin-20.500.11937-91505 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T11:36:45Z |
| publishDate | 2022 |
| publisher | AMER CHEMICAL SOC |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-915052023-05-10T07:38:43Z Computational Insights into Mg2+ Dehydration in the Presence of Carbonate Aufort, Julie Raiteri, Paolo Gale, Julian Science & Technology Physical Sciences Chemistry, Multidisciplinary Geochemistry & Geophysics Chemistry Molecular dynamics Water exchange Free energy Polarization MOLECULAR-DYNAMICS SIMULATIONS GIBBS FREE-ENERGY WATER EXCHANGE DOLOMITE PRECIPITATION DIFFUSION-COEFFICIENTS ION HYDRATION THERMODYNAMICS SOLVATION PARAMETERS MECHANISM Water exchange around a free magnesium ion and magnesium paired with carbonate in aqueous solution was studied using free energy methods. Both a rigid-ion and a polarizable force field based on the AMOEBA model were examined. The parameters were adjusted to accurately reproduce the hydration structures of magnesium and carbonate in aqueous solution. The magnesium carbonate ion pairing free energies calculated with both force fields were found to be in excellent agreement with experimental data. Metadynamics simulations of the water exchange conducted with both models revealed that the formation of a contact magnesium carbonate ion pair significantly decreases the energy barrier for water exchange relative to the free magnesium ion in solution. This finding suggests that the presence of carbonate could accelerate the water exchange around magnesium and constitutes a first step toward a better understanding of the atomic-scale mechanisms involved in the nucleation of magnesium-bearing carbonate minerals. 2022 Journal Article http://hdl.handle.net/20.500.11937/91505 10.1021/acsearthspacechem.1c00389 English http://purl.org/au-research/grants/arc/FL180100087 AMER CHEMICAL SOC fulltext |
| spellingShingle | Science & Technology Physical Sciences Chemistry, Multidisciplinary Geochemistry & Geophysics Chemistry Molecular dynamics Water exchange Free energy Polarization MOLECULAR-DYNAMICS SIMULATIONS GIBBS FREE-ENERGY WATER EXCHANGE DOLOMITE PRECIPITATION DIFFUSION-COEFFICIENTS ION HYDRATION THERMODYNAMICS SOLVATION PARAMETERS MECHANISM Aufort, Julie Raiteri, Paolo Gale, Julian Computational Insights into Mg2+ Dehydration in the Presence of Carbonate |
| title | Computational Insights into Mg2+ Dehydration in the Presence of Carbonate |
| title_full | Computational Insights into Mg2+ Dehydration in the Presence of Carbonate |
| title_fullStr | Computational Insights into Mg2+ Dehydration in the Presence of Carbonate |
| title_full_unstemmed | Computational Insights into Mg2+ Dehydration in the Presence of Carbonate |
| title_short | Computational Insights into Mg2+ Dehydration in the Presence of Carbonate |
| title_sort | computational insights into mg2+ dehydration in the presence of carbonate |
| topic | Science & Technology Physical Sciences Chemistry, Multidisciplinary Geochemistry & Geophysics Chemistry Molecular dynamics Water exchange Free energy Polarization MOLECULAR-DYNAMICS SIMULATIONS GIBBS FREE-ENERGY WATER EXCHANGE DOLOMITE PRECIPITATION DIFFUSION-COEFFICIENTS ION HYDRATION THERMODYNAMICS SOLVATION PARAMETERS MECHANISM |
| url | http://purl.org/au-research/grants/arc/FL180100087 http://hdl.handle.net/20.500.11937/91505 |