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dc.contributor.authorGarcia, Natalya
dc.contributor.authorInnocenti Malini, R.
dc.contributor.authorFreeman, C.
dc.contributor.authorDemichelis, Raffaella
dc.contributor.authorRaiteri, Paolo
dc.contributor.authorSommerdijk, N.
dc.contributor.authorHarding, J.
dc.contributor.authorGale, Julian
dc.date.accessioned2019-12-02T04:55:36Z
dc.date.available2019-12-02T04:55:36Z
dc.date.issued2019
dc.identifier.citationGarcia, N. and Innocenti Malini, R. and Freeman, C. and Demichelis, R. and Raiteri, P. and Sommerdijk, N. and Harding, J. et al. 2019. Simulation of Calcium Phosphate Pre-Nucleation Clusters in Aqueous Solution: Association beyond ion pairing. Crystal Growth & Design. 19 (11): pp. 6422-6430.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/77068
dc.identifier.doi10.1021/acs.cgd.9b00889
dc.description.abstract

© 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.

dc.languageEnglish
dc.publisherAmerican Chemical Society
dc.relation.sponsoredbyhttp://purl.org/au-research/grants/arc/DP160100677
dc.relation.sponsoredbyhttp://purl.org/au-research/grants/arc/FL180100087
dc.relation.sponsoredbyhttp://purl.org/au-research/grants/arc/FT130100463
dc.relation.sponsoredbyhttp://purl.org/au-research/grants/arc/FT180100385
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectScience & Technology
dc.subjectPhysical Sciences
dc.subjectTechnology
dc.subjectChemistry, Multidisciplinary
dc.subjectCrystallography
dc.subjectMaterials Science, Multidisciplinary
dc.subjectChemistry
dc.subjectMaterials Science
dc.subjectMOLECULAR-DYNAMICS SIMULATIONS
dc.subjectPOSNERS CLUSTER
dc.subjectFORCE-FIELD
dc.subjectHYDROXYAPATITE
dc.subjectNUCLEATION
dc.subjectTHERMODYNAMICS
dc.subjectGROWTH
dc.subjectMODEL
dc.subjectWATER
dc.subjectACID
dc.titleSimulation of Calcium Phosphate Pre-Nucleation Clusters in Aqueous Solution: Association Beyond Ion Pairing
dc.typeJournal Article
dcterms.source.volume19
dcterms.source.number11
dcterms.source.startPage6422
dcterms.source.endPage6430
dcterms.source.issn1528-7483
dcterms.source.titleCrystal Growth & Design
dc.date.updated2019-12-02T04:55:36Z
curtin.note

ACS Author Choice terms of use are at: https://pubs.acs.org/page/policy/authorchoice_ccby_termsofuse.html

curtin.departmentSchool of Molecular and Life Sciences (MLS)
curtin.accessStatusOpen access
curtin.facultyFaculty of Science and Engineering
dcterms.source.eissn1528-7505


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