Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation
A new force field has been derived for the aqueous calcium phosphate system that aims to reproduce the key thermodynamic properties of the system, including free energies of hydration of the ions and the solubility of the solid mineral phases. Interactions of three phosphate anions (PO 3-, HPO 2- an...
| Main Authors: | , , , , , , |
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| Format: | Journal Article |
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American Chemical Society
2017
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| Online Access: | http://purl.org/au-research/grants/arc/FT130100463 http://hdl.handle.net/20.500.11937/62548 |
| _version_ | 1848760871687290880 |
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| author | Demichelis, R. Garcia, N. Raiteri, Paolo Innocenti Malini, R. Freeman, C. Harding, J. Gale, Julian |
| author_facet | Demichelis, R. Garcia, N. Raiteri, Paolo Innocenti Malini, R. Freeman, C. Harding, J. Gale, Julian |
| author_sort | Demichelis, R. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | A new force field has been derived for the aqueous calcium phosphate system that aims to reproduce the key thermodynamic properties of the system, including free energies of hydration of the ions and the solubility of the solid mineral phases. Interactions of three phosphate anions (PO 3-, HPO 2- and H PO -) with water were calibrated through comparison with the results 4424 obtained from ab initio molecular dynamics using both GGA and hybrid density functional theory with dispersion corrections. In the solid state, the force field has been evaluated by benchmarking against experiment and other existing models and is shown to reproduce the structural and mechanical properties well, despite the primary focus being on thermodynamics. To validate the force field, the thermodynamics of ion pairing for calcium phosphate species in water has been computed and shown to be in excellent agreement with experimental data. |
| first_indexed | 2025-11-14T10:22:40Z |
| format | Journal Article |
| id | curtin-20.500.11937-62548 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T10:22:40Z |
| publishDate | 2017 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-625482019-02-19T05:36:19Z Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation Demichelis, R. Garcia, N. Raiteri, Paolo Innocenti Malini, R. Freeman, C. Harding, J. Gale, Julian A new force field has been derived for the aqueous calcium phosphate system that aims to reproduce the key thermodynamic properties of the system, including free energies of hydration of the ions and the solubility of the solid mineral phases. Interactions of three phosphate anions (PO 3-, HPO 2- and H PO -) with water were calibrated through comparison with the results 4424 obtained from ab initio molecular dynamics using both GGA and hybrid density functional theory with dispersion corrections. In the solid state, the force field has been evaluated by benchmarking against experiment and other existing models and is shown to reproduce the structural and mechanical properties well, despite the primary focus being on thermodynamics. To validate the force field, the thermodynamics of ion pairing for calcium phosphate species in water has been computed and shown to be in excellent agreement with experimental data. 2017 Journal Article http://hdl.handle.net/20.500.11937/62548 10.1021/acs.jpcb.7b10697 http://purl.org/au-research/grants/arc/FT130100463 http://purl.org/au-research/grants/arc/DP160100677 American Chemical Society fulltext |
| spellingShingle | Demichelis, R. Garcia, N. Raiteri, Paolo Innocenti Malini, R. Freeman, C. Harding, J. Gale, Julian Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation |
| title | Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation |
| title_full | Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation |
| title_fullStr | Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation |
| title_full_unstemmed | Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation |
| title_short | Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation |
| title_sort | simulation of calcium phosphate species in aqueous solution: force field derivation |
| url | http://purl.org/au-research/grants/arc/FT130100463 http://purl.org/au-research/grants/arc/FT130100463 http://hdl.handle.net/20.500.11937/62548 |