Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation
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-...
| Main Authors: | , , |
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| Format: | Journal Article |
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2015
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| Online Access: | http://purl.org/au-research/grants/arc/DP0986999 http://hdl.handle.net/20.500.11937/28929 |
| _version_ | 1848752667947433984 |
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| author | Raiteri, Paolo Demichelis, Raffaella Gale, Julian |
| author_facet | Raiteri, Paolo Demichelis, Raffaella Gale, Julian |
| author_sort | Raiteri, Paolo |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T08:12:16Z |
| format | Journal Article |
| id | curtin-20.500.11937-28929 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:12:16Z |
| publishDate | 2015 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-289292019-02-19T05:35:34Z Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation Raiteri, Paolo Demichelis, Raffaella Gale, Julian 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. 2015 Journal Article http://hdl.handle.net/20.500.11937/28929 10.1021/acs.jpcc.5b07532 http://purl.org/au-research/grants/arc/DP0986999 http://purl.org/au-research/grants/arc/FT130100463 fulltext |
| spellingShingle | Raiteri, Paolo Demichelis, Raffaella Gale, Julian Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation |
| title | Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation |
| title_full | Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation |
| title_fullStr | Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation |
| title_full_unstemmed | Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation |
| title_short | Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation |
| title_sort | thermodynamically consistent force field for molecular dynamics simulations of alkaline-earth carbonates and their aqueous speciation |
| url | http://purl.org/au-research/grants/arc/DP0986999 http://purl.org/au-research/grants/arc/DP0986999 http://hdl.handle.net/20.500.11937/28929 |