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dc.contributor.authorByrne, E.
dc.contributor.authorRaiteri, Paolo
dc.contributor.authorGale, Julian
dc.date.accessioned2018-02-01T05:19:51Z
dc.date.available2018-02-01T05:19:51Z
dc.date.created2018-02-01T04:49:22Z
dc.date.issued2017
dc.identifier.citationByrne, E. and Raiteri, P. and Gale, J. 2017. Computational Insight into Calcium-Sulfate Ion Pair Formation. Journal of Physical Chemistry C. 121 (46): pp. 25956-25966.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/61786
dc.identifier.doi10.1021/acs.jpcc.7b09820
dc.description.abstract

© 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.

dc.publisherAmerican Chemical Society
dc.titleComputational Insight into Calcium-Sulfate Ion Pair Formation
dc.typeJournal Article
dcterms.source.volume121
dcterms.source.number46
dcterms.source.startPage25956
dcterms.source.endPage25966
dcterms.source.issn1932-7447
dcterms.source.titleJournal of Physical Chemistry C
curtin.departmentSchool of Molecular and Life Sciences (MLS)
curtin.accessStatusFulltext not available


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