Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal
dc.contributor.author | Armstrong, B.I. | |
dc.contributor.author | Silvestri, A. | |
dc.contributor.author | De La Pierre, M. | |
dc.contributor.author | Raiteri, Paolo | |
dc.contributor.author | Gale, Julian | |
dc.date.accessioned | 2024-12-03T02:13:07Z | |
dc.date.available | 2024-12-03T02:13:07Z | |
dc.date.issued | 2023 | |
dc.identifier.citation | Armstrong, B.I. and Silvestri, A. and De La Pierre, M. and Raiteri, P. and Gale, J.D. 2023. Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal. Journal of Physical Chemistry C. 127 (28): pp. 13958-13968. | |
dc.identifier.uri | http://hdl.handle.net/20.500.11937/96481 | |
dc.identifier.doi | 10.1021/acs.jpcc.3c02864 | |
dc.description.abstract |
Kink sites play a pivotal role in the growth and dissolution of materials at the solid-liquid interface. Despite this, little is known about the thermodynamic stability of such sites. Calcium carbonate, in the form of calcite, is one of the most abundant biominerals and a natural means of carbon sequestration in the environment. Here, we present a complete determination of the standard free energies for all 16 individual kink sites for the significant case of the calcite (101̅4)-water interface using both alchemical- and pathway-based simulation techniques. The results reveal the importance of distinguishing between real and ideal ion-binding free energies at surfaces, especially for calcite-water, where the interfacial potential can alter values by more than 100 kJ/mol per site. Individual kink site stabilities are found to show variations in excess of 60 kJ/mol, which can help explain the observed differences in growth rates between the two distinct steps of calcite. | |
dc.title | Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal | |
dc.type | Journal Article | |
dcterms.source.volume | 127 | |
dcterms.source.number | 28 | |
dcterms.source.startPage | 13958 | |
dcterms.source.endPage | 13968 | |
dcterms.source.issn | 1932-7447 | |
dcterms.source.title | Journal of Physical Chemistry C | |
dc.date.updated | 2024-12-03T02:13:04Z | |
curtin.department | School of Molecular and Life Sciences (MLS) | |
curtin.department | School of Molecular and Life Sciences (MLS) | |
curtin.accessStatus | In process | |
curtin.faculty | Faculty of Science and Engineering | |
curtin.faculty | Faculty of Science and Engineering | |
curtin.contributor.orcid | Raiteri, Paolo [0000-0003-0692-0505] | |
curtin.contributor.orcid | Gale, Julian [0000-0001-9587-9457] | |
curtin.contributor.researcherid | Raiteri, Paolo [E-1465-2011] | |
dcterms.source.eissn | 1932-7455 | |
curtin.contributor.scopusauthorid | Raiteri, Paolo [6602613407] | |
curtin.contributor.scopusauthorid | Gale, Julian [7101993408] | |
curtin.repositoryagreement | V3 |