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dc.contributor.authorSchuitemaker, Alicia
dc.contributor.authorRaiteri, Paolo
dc.contributor.authorDemichelis, Raffaella
dc.date.accessioned2021-07-28T06:25:15Z
dc.date.available2021-07-28T06:25:15Z
dc.date.issued2021
dc.identifier.citationSchuitemaker, A. and Raiteri, P. and Demichelis, R. 2021. The atomic structure and dynamics at the CaCO3 vaterite-water interface: A classical molecular dynamics study. The Journal of Chemical Physics. 154 (16): Article No. 164504.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/84846
dc.identifier.doi10.1063/5.0049483
dc.description.abstract

Classical molecular and lattice dynamics were applied to explore the structure and dynamics of water on different surfaces of vaterite, the least abundant calcium carbonate polymorph. Surfaces were generated starting from the three possible structural models for vaterite (monoclinic, hexagonal/trigonal, and triclinic) and pre-screened using their surface energies in an implicit solvent. Surfaces with energies lower than 0.55 J/m2 were then run in explicit water. The majority of these surfaces dissolve in less than 100 ns, highlighting the low stability of this phase in abiotic environments. Three stable surfaces were identified; they exhibited only minor structural changes when in contact with explicit water and did not show any tendency to dissolve during 1 µs molecular dynamics simulations. The computed water density profiles show that all these surfaces have two distinct hydration layers. The water residence time at the various calcium sites was computed to be within 0.7 and 20.5 ns, which suggests that specific Ca ions will be more readily available to bind with organic molecules present in solution. This analysis is a step forward in understanding the structure of this complex mineral and its role in biomineralization, as it provides a solid theoretical background to explore its surface chemistry. In particular, this study provides realistic surface models and predicts the effect of water exchange at the surface active sites on the adsorption of other molecules.

dc.languageeng
dc.relation.sponsoredbyhttp://purl.org/au-research/grants/arc/DP160100677
dc.relation.sponsoredbyhttp://purl.org/au-research/grants/arc/FT180100385
dc.titleThe atomic structure and dynamics at the CaCO3 vaterite-water interface: A classical molecular dynamics study
dc.typeJournal Article
dcterms.source.volume154
dcterms.source.number16
dcterms.source.startPage164504
dcterms.source.issn0021-9606
dcterms.source.titleThe Journal of Chemical Physics
dc.date.updated2021-07-28T06:25:15Z
curtin.note

Reproduced from J. Chem. Phys. 154, 164504 (2021), with the permission of AIP Publishing.

curtin.departmentSchool of Molecular and Life Sciences (MLS)
curtin.accessStatusOpen access
curtin.facultyFaculty of Science and Engineering
curtin.contributor.orcidDemichelis, Raffaella [0000-0001-9741-213X]
curtin.contributor.orcidSchuitemaker, Alicia [0000-0002-8467-8403]
curtin.contributor.orcidRaiteri, Paolo [0000-0003-0692-0505]
curtin.contributor.researcheridDemichelis, Raffaella [H-9193-2012]
curtin.contributor.researcheridRaiteri, Paolo [E-1465-2011]
dcterms.source.eissn1089-7690
curtin.contributor.scopusauthoridDemichelis, Raffaella [24537163700]
curtin.contributor.scopusauthoridRaiteri, Paolo [6602613407]


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