Solubility-consistent force field simulations for aqueous metal carbonate systems using graphical processing units
Crystallization of alkaline earth metal carbonates from water is important for biomineralization and environmental geochemistry. Here, large-scale computer simulations are a useful approach to complement experimental studies by providing atomistic insights and even by quantitatively determining the...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Language: | English |
| Published: |
2023
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| Subjects: | |
| Online Access: | http://purl.org/au-research/grants/arc/DP160100677 http://hdl.handle.net/20.500.11937/94719 |
| _version_ | 1848765904492429312 |
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| author | Armstrong, B. Silvestri, A. Demichelis, Raffaella Raiteri, Paolo Gale, Julian |
| author_facet | Armstrong, B. Silvestri, A. Demichelis, Raffaella Raiteri, Paolo Gale, Julian |
| author_sort | Armstrong, B. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Crystallization of alkaline earth metal carbonates from water is important for biomineralization and environmental geochemistry. Here, large-scale computer simulations are a useful approach to complement experimental studies by providing atomistic insights and even by quantitatively determining the thermodynamics of individual steps. However, this is dependent on the existence of force field models that are sufficiently accurate while being computationally efficient enough to sample complex systems. Here, we introduce a revised force field for aqueous alkaline earth metal carbonates that reproduces both the solubilities of the crystalline anhydrous minerals, as well as the hydration free energies of the ions. The model is also designed to run efficiently on graphical processing units thereby reducing the cost of such simulations. The performance of the revised force field is compared against previous results for important properties relevant to crystallization, including ion-pairing and mineral-water interfacial structure and dynamics. This article is part of a discussion meeting issue 'Supercomputing simulations of advanced materials'. |
| first_indexed | 2025-11-14T11:42:40Z |
| format | Journal Article |
| id | curtin-20.500.11937-94719 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| language | eng |
| last_indexed | 2025-11-14T11:42:40Z |
| publishDate | 2023 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-947192024-04-17T07:21:03Z Solubility-consistent force field simulations for aqueous metal carbonate systems using graphical processing units Armstrong, B. Silvestri, A. Demichelis, Raffaella Raiteri, Paolo Gale, Julian alkaline earth carbonates force field graphical processing unit molecular dynamics Crystallization of alkaline earth metal carbonates from water is important for biomineralization and environmental geochemistry. Here, large-scale computer simulations are a useful approach to complement experimental studies by providing atomistic insights and even by quantitatively determining the thermodynamics of individual steps. However, this is dependent on the existence of force field models that are sufficiently accurate while being computationally efficient enough to sample complex systems. Here, we introduce a revised force field for aqueous alkaline earth metal carbonates that reproduces both the solubilities of the crystalline anhydrous minerals, as well as the hydration free energies of the ions. The model is also designed to run efficiently on graphical processing units thereby reducing the cost of such simulations. The performance of the revised force field is compared against previous results for important properties relevant to crystallization, including ion-pairing and mineral-water interfacial structure and dynamics. This article is part of a discussion meeting issue 'Supercomputing simulations of advanced materials'. 2023 Journal Article http://hdl.handle.net/20.500.11937/94719 10.1098/rsta.2022.0250 eng http://purl.org/au-research/grants/arc/DP160100677 http://purl.org/au-research/grants/arc/FT180100385 http://purl.org/au-research/grants/arc/FL180100087 http://creativecommons.org/licenses/by/4.0/ fulltext |
| spellingShingle | alkaline earth carbonates force field graphical processing unit molecular dynamics Armstrong, B. Silvestri, A. Demichelis, Raffaella Raiteri, Paolo Gale, Julian Solubility-consistent force field simulations for aqueous metal carbonate systems using graphical processing units |
| title | Solubility-consistent force field simulations for aqueous metal carbonate systems using graphical processing units |
| title_full | Solubility-consistent force field simulations for aqueous metal carbonate systems using graphical processing units |
| title_fullStr | Solubility-consistent force field simulations for aqueous metal carbonate systems using graphical processing units |
| title_full_unstemmed | Solubility-consistent force field simulations for aqueous metal carbonate systems using graphical processing units |
| title_short | Solubility-consistent force field simulations for aqueous metal carbonate systems using graphical processing units |
| title_sort | solubility-consistent force field simulations for aqueous metal carbonate systems using graphical processing units |
| topic | alkaline earth carbonates force field graphical processing unit molecular dynamics |
| url | http://purl.org/au-research/grants/arc/DP160100677 http://purl.org/au-research/grants/arc/DP160100677 http://purl.org/au-research/grants/arc/DP160100677 http://hdl.handle.net/20.500.11937/94719 |