Simulation of Calcium Phosphate Pre-Nucleation Clusters in Aqueous Solution: Association Beyond Ion Pairing
© 2019 American Chemical Society. Classical molecular dynamics simulations and free energy methods have been used to obtain a better understanding of the molecular processes occurring prior to the first nucleation event for calcium phosphate biominerals. The association constants for the formation o...
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| Format: | Journal Article |
| Language: | English |
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American Chemical Society
2019
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| Online Access: | http://purl.org/au-research/grants/arc/DP160100677 http://hdl.handle.net/20.500.11937/77068 |
| _version_ | 1848763811956260864 |
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| author | Garcia, Natalya Innocenti Malini, R. Freeman, C. Demichelis, Raffaella Raiteri, Paolo Sommerdijk, N. Harding, J. Gale, Julian |
| author_facet | Garcia, Natalya Innocenti Malini, R. Freeman, C. Demichelis, Raffaella Raiteri, Paolo Sommerdijk, N. Harding, J. Gale, Julian |
| author_sort | Garcia, Natalya |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | © 2019 American Chemical Society. Classical molecular dynamics simulations and free energy methods have been used to obtain a better understanding of the molecular processes occurring prior to the first nucleation event for calcium phosphate biominerals. The association constants for the formation of negatively charged complexes containing calcium and phosphate ions in aqueous solution have been computed, and these results suggest that the previously proposed calcium phosphate building unit, [Ca(HPO4)3]4-, should only be present in small amounts under normal experimental conditions. However, the presence of an activation barrier for the removal of an HPO42- ion from this complex indicates that this species could be kinetically trapped. Aggregation pathways involving CaHPO4, [Ca(HPO4)2]2-, and [Ca(HPO4)3]4- complexes have been explored with the finding that dimerization is favorable up to a Ca/HPO4 ratio of 1:2. |
| first_indexed | 2025-11-14T11:09:24Z |
| format | Journal Article |
| id | curtin-20.500.11937-77068 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T11:09:24Z |
| publishDate | 2019 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-770682021-01-08T07:54:28Z Simulation of Calcium Phosphate Pre-Nucleation Clusters in Aqueous Solution: Association Beyond Ion Pairing Garcia, Natalya Innocenti Malini, R. Freeman, C. Demichelis, Raffaella Raiteri, Paolo Sommerdijk, N. Harding, J. Gale, Julian Science & Technology Physical Sciences Technology Chemistry, Multidisciplinary Crystallography Materials Science, Multidisciplinary Chemistry Materials Science MOLECULAR-DYNAMICS SIMULATIONS POSNERS CLUSTER FORCE-FIELD HYDROXYAPATITE NUCLEATION THERMODYNAMICS GROWTH MODEL WATER ACID © 2019 American Chemical Society. Classical molecular dynamics simulations and free energy methods have been used to obtain a better understanding of the molecular processes occurring prior to the first nucleation event for calcium phosphate biominerals. The association constants for the formation of negatively charged complexes containing calcium and phosphate ions in aqueous solution have been computed, and these results suggest that the previously proposed calcium phosphate building unit, [Ca(HPO4)3]4-, should only be present in small amounts under normal experimental conditions. However, the presence of an activation barrier for the removal of an HPO42- ion from this complex indicates that this species could be kinetically trapped. Aggregation pathways involving CaHPO4, [Ca(HPO4)2]2-, and [Ca(HPO4)3]4- complexes have been explored with the finding that dimerization is favorable up to a Ca/HPO4 ratio of 1:2. 2019 Journal Article http://hdl.handle.net/20.500.11937/77068 10.1021/acs.cgd.9b00889 English http://purl.org/au-research/grants/arc/DP160100677 http://purl.org/au-research/grants/arc/FL180100087 http://purl.org/au-research/grants/arc/FT130100463 http://purl.org/au-research/grants/arc/FT180100385 http://creativecommons.org/licenses/by/4.0/ American Chemical Society fulltext |
| spellingShingle | Science & Technology Physical Sciences Technology Chemistry, Multidisciplinary Crystallography Materials Science, Multidisciplinary Chemistry Materials Science MOLECULAR-DYNAMICS SIMULATIONS POSNERS CLUSTER FORCE-FIELD HYDROXYAPATITE NUCLEATION THERMODYNAMICS GROWTH MODEL WATER ACID Garcia, Natalya Innocenti Malini, R. Freeman, C. Demichelis, Raffaella Raiteri, Paolo Sommerdijk, N. Harding, J. Gale, Julian Simulation of Calcium Phosphate Pre-Nucleation Clusters in Aqueous Solution: Association Beyond Ion Pairing |
| title | Simulation of Calcium Phosphate Pre-Nucleation Clusters in Aqueous Solution: Association Beyond Ion Pairing |
| title_full | Simulation of Calcium Phosphate Pre-Nucleation Clusters in Aqueous Solution: Association Beyond Ion Pairing |
| title_fullStr | Simulation of Calcium Phosphate Pre-Nucleation Clusters in Aqueous Solution: Association Beyond Ion Pairing |
| title_full_unstemmed | Simulation of Calcium Phosphate Pre-Nucleation Clusters in Aqueous Solution: Association Beyond Ion Pairing |
| title_short | Simulation of Calcium Phosphate Pre-Nucleation Clusters in Aqueous Solution: Association Beyond Ion Pairing |
| title_sort | simulation of calcium phosphate pre-nucleation clusters in aqueous solution: association beyond ion pairing |
| topic | Science & Technology Physical Sciences Technology Chemistry, Multidisciplinary Crystallography Materials Science, Multidisciplinary Chemistry Materials Science MOLECULAR-DYNAMICS SIMULATIONS POSNERS CLUSTER FORCE-FIELD HYDROXYAPATITE NUCLEATION THERMODYNAMICS GROWTH MODEL WATER ACID |
| 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://purl.org/au-research/grants/arc/DP160100677 http://hdl.handle.net/20.500.11937/77068 |