Computational Insight into Calcium-Sulfate Ion Pair Formation
© 2017 American Chemical Society. The thermodynamics of ion pair formation between Ca 2+ and SO 4 2- has been studied using a rigid ion force field, the polarizable AMOEBA force field, and ab initio molecular dynamics simulation. The results obtained from the three methods are remarkably similar and...
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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/DP160100677 http://hdl.handle.net/20.500.11937/61786 |
| _version_ | 1848760727446224896 |
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| author | Byrne, E. Raiteri, Paolo Gale, Julian |
| author_facet | Byrne, E. Raiteri, Paolo Gale, Julian |
| author_sort | Byrne, E. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | © 2017 American Chemical Society. The thermodynamics of ion pair formation between Ca 2+ and SO 4 2- has been studied using a rigid ion force field, the polarizable AMOEBA force field, and ab initio molecular dynamics simulation. The results obtained from the three methods are remarkably similar and consistent with the available experimental data and show that the ion association is driven by an increase in entropy, which can be related to the release of water molecules as previously found for Ca 2+ and CO 3 2- . Two new rigid ion force fields targeting different solvation free energies for sulfate have been developed. The comparison between static and dynamic properties of the solvated anion, as well as the pairing free energy with Ca 2+ , suggest that the model with the strongest solvation is more realistic, which may help to resolve the inconsistency in the current literature. |
| first_indexed | 2025-11-14T10:20:22Z |
| format | Journal Article |
| id | curtin-20.500.11937-61786 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T10:20:22Z |
| publishDate | 2017 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-617862022-10-26T08:26:11Z Computational Insight into Calcium-Sulfate Ion Pair Formation Byrne, E. Raiteri, Paolo Gale, Julian © 2017 American Chemical Society. The thermodynamics of ion pair formation between Ca 2+ and SO 4 2- has been studied using a rigid ion force field, the polarizable AMOEBA force field, and ab initio molecular dynamics simulation. The results obtained from the three methods are remarkably similar and consistent with the available experimental data and show that the ion association is driven by an increase in entropy, which can be related to the release of water molecules as previously found for Ca 2+ and CO 3 2- . Two new rigid ion force fields targeting different solvation free energies for sulfate have been developed. The comparison between static and dynamic properties of the solvated anion, as well as the pairing free energy with Ca 2+ , suggest that the model with the strongest solvation is more realistic, which may help to resolve the inconsistency in the current literature. 2017 Journal Article http://hdl.handle.net/20.500.11937/61786 10.1021/acs.jpcc.7b09820 http://purl.org/au-research/grants/arc/DP160100677 http://purl.org/au-research/grants/arc/FT130100463 American Chemical Society restricted |
| spellingShingle | Byrne, E. Raiteri, Paolo Gale, Julian Computational Insight into Calcium-Sulfate Ion Pair Formation |
| title | Computational Insight into Calcium-Sulfate Ion Pair Formation |
| title_full | Computational Insight into Calcium-Sulfate Ion Pair Formation |
| title_fullStr | Computational Insight into Calcium-Sulfate Ion Pair Formation |
| title_full_unstemmed | Computational Insight into Calcium-Sulfate Ion Pair Formation |
| title_short | Computational Insight into Calcium-Sulfate Ion Pair Formation |
| title_sort | computational insight into calcium-sulfate ion pair formation |
| url | http://purl.org/au-research/grants/arc/DP160100677 http://purl.org/au-research/grants/arc/DP160100677 http://hdl.handle.net/20.500.11937/61786 |