Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories
Mineral growth and dissolution are often treated as occurring via a single reversible process that governs the rate of reaction. We show that multiple distinct intermediate states can occur during both growth and dissolution. Specifically, we used metadynamics, a method for efficiently exploring the...
| Main Authors: | , , |
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| Format: | Journal Article |
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The American Chemical Society
2012
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| Online Access: | http://hdl.handle.net/20.500.11937/44964 |
| _version_ | 1848757150760828928 |
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| author | Stack, A. Raiteri, Paolo Gale, Julian |
| author_facet | Stack, A. Raiteri, Paolo Gale, Julian |
| author_sort | Stack, A. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Mineral growth and dissolution are often treated as occurring via a single reversible process that governs the rate of reaction. We show that multiple distinct intermediate states can occur during both growth and dissolution. Specifically, we used metadynamics, a method for efficiently exploring the free-energy landscape of a system, coupled to umbrella sampling and reactive flux calculations to examine the mechanism and rates of attachment and detachment of a barium ion onto a stepped barite (BaSO4) surface. The activation energies calculated for the rate-limiting reactions, which are different for attachment and detachment, precisely match those measured experimentally during both growth and dissolution. These results can potentially explain anomalous non-steady-state mineral reaction rates observed experimentally and will enable the design of more efficient growth inhibitors and facilitate an understanding of the effect of impurities. |
| first_indexed | 2025-11-14T09:23:31Z |
| format | Journal Article |
| id | curtin-20.500.11937-44964 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:23:31Z |
| publishDate | 2012 |
| publisher | The American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-449642017-09-13T15:57:41Z Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories Stack, A. Raiteri, Paolo Gale, Julian Mineral growth and dissolution are often treated as occurring via a single reversible process that governs the rate of reaction. We show that multiple distinct intermediate states can occur during both growth and dissolution. Specifically, we used metadynamics, a method for efficiently exploring the free-energy landscape of a system, coupled to umbrella sampling and reactive flux calculations to examine the mechanism and rates of attachment and detachment of a barium ion onto a stepped barite (BaSO4) surface. The activation energies calculated for the rate-limiting reactions, which are different for attachment and detachment, precisely match those measured experimentally during both growth and dissolution. These results can potentially explain anomalous non-steady-state mineral reaction rates observed experimentally and will enable the design of more efficient growth inhibitors and facilitate an understanding of the effect of impurities. 2012 Journal Article http://hdl.handle.net/20.500.11937/44964 10.1021/ja204714k The American Chemical Society restricted |
| spellingShingle | Stack, A. Raiteri, Paolo Gale, Julian Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories |
| title | Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories |
| title_full | Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories |
| title_fullStr | Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories |
| title_full_unstemmed | Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories |
| title_short | Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories |
| title_sort | accurate rates of the complex mechanisms for growth and dissolution of minerals using a combination of rare-event theories |
| url | http://hdl.handle.net/20.500.11937/44964 |