Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal
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 seq...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Published: |
2023
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| Online Access: | http://purl.org/au-research/grants/arc/FL180100087 http://hdl.handle.net/20.500.11937/96481 |
| _version_ | 1848766154752917504 |
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| author | Armstrong, Blake I. Silvestri, Alessandro De La Pierre, Marco Raiteri, Paolo Gale, Julian D. |
| author_facet | Armstrong, Blake I. Silvestri, Alessandro De La Pierre, Marco Raiteri, Paolo Gale, Julian D. |
| author_sort | Armstrong, Blake I. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T11:46:38Z |
| format | Journal Article |
| id | curtin-20.500.11937-96481 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T11:46:38Z |
| publishDate | 2023 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-964812025-01-14T01:49:12Z Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal Armstrong, Blake I. Silvestri, Alessandro De La Pierre, Marco Raiteri, Paolo Gale, Julian D. 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. 2023 Journal Article http://hdl.handle.net/20.500.11937/96481 10.1021/acs.jpcc.3c02864 http://purl.org/au-research/grants/arc/FL180100087 fulltext |
| spellingShingle | Armstrong, Blake I. Silvestri, Alessandro De La Pierre, Marco Raiteri, Paolo Gale, Julian D. Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal |
| title | Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal |
| title_full | Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal |
| title_fullStr | Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal |
| title_full_unstemmed | Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal |
| title_short | Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal |
| title_sort | determining the complete stability of calcite kink sites: real vs ideal |
| url | http://purl.org/au-research/grants/arc/FL180100087 http://hdl.handle.net/20.500.11937/96481 |