Entropy Drives Calcium Carbonate Ion Association
The understanding of the molecular mechanisms underlying the early stages of crystallisation is still incomplete. In the case of calcium carbonate, experimental and computational evidence suggests that phase separation relies on so-called pre-nucleation clusters (PNCs). A thorough thermodynamic anal...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Published: |
Wiley VCH
2016
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| Online Access: | http://purl.org/au-research/grants/arc/DP160100677 http://hdl.handle.net/20.500.11937/5346 |
| _version_ | 1848744771379527680 |
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| author | Kellermeier, M. Raiteri, Paolo Berg, J. Kempter, A. Gale, Julian Gebauer, D. |
| author_facet | Kellermeier, M. Raiteri, Paolo Berg, J. Kempter, A. Gale, Julian Gebauer, D. |
| author_sort | Kellermeier, M. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The understanding of the molecular mechanisms underlying the early stages of crystallisation is still incomplete. In the case of calcium carbonate, experimental and computational evidence suggests that phase separation relies on so-called pre-nucleation clusters (PNCs). A thorough thermodynamic analysis of the enthalpic and entropic contributions to the overall free energy of PNC formation derived from three independent methods demonstrates that solute clustering is driven by entropy. This can be quantitatively rationalised by the release of water molecules from ion hydration layers, explaining why ion association is not limited to simple ion pairing. The key role of water release in this process suggests that PNC formation should be a common phenomenon in aqueous solutions. |
| first_indexed | 2025-11-14T06:06:46Z |
| format | Journal Article |
| id | curtin-20.500.11937-5346 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:06:46Z |
| publishDate | 2016 |
| publisher | Wiley VCH |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-53462022-10-26T08:22:24Z Entropy Drives Calcium Carbonate Ion Association Kellermeier, M. Raiteri, Paolo Berg, J. Kempter, A. Gale, Julian Gebauer, D. The understanding of the molecular mechanisms underlying the early stages of crystallisation is still incomplete. In the case of calcium carbonate, experimental and computational evidence suggests that phase separation relies on so-called pre-nucleation clusters (PNCs). A thorough thermodynamic analysis of the enthalpic and entropic contributions to the overall free energy of PNC formation derived from three independent methods demonstrates that solute clustering is driven by entropy. This can be quantitatively rationalised by the release of water molecules from ion hydration layers, explaining why ion association is not limited to simple ion pairing. The key role of water release in this process suggests that PNC formation should be a common phenomenon in aqueous solutions. 2016 Journal Article http://hdl.handle.net/20.500.11937/5346 10.1002/cphc.201600653 http://purl.org/au-research/grants/arc/DP160100677 http://purl.org/au-research/grants/arc/FT130100463 Wiley VCH fulltext |
| spellingShingle | Kellermeier, M. Raiteri, Paolo Berg, J. Kempter, A. Gale, Julian Gebauer, D. Entropy Drives Calcium Carbonate Ion Association |
| title | Entropy Drives Calcium Carbonate Ion Association |
| title_full | Entropy Drives Calcium Carbonate Ion Association |
| title_fullStr | Entropy Drives Calcium Carbonate Ion Association |
| title_full_unstemmed | Entropy Drives Calcium Carbonate Ion Association |
| title_short | Entropy Drives Calcium Carbonate Ion Association |
| title_sort | entropy drives calcium carbonate ion association |
| url | http://purl.org/au-research/grants/arc/DP160100677 http://purl.org/au-research/grants/arc/DP160100677 http://hdl.handle.net/20.500.11937/5346 |