Computer Simulations of the Adsorption of Organic Molecules on Calcium Carbonate
This study has employed computational techniques to explore the mechanisms of binding between small molecules and calcite. Force field methods were applied to compute the adsorption free energies of small organic molecules containing different functional groups with various calcite surface features,...
| Main Author: | |
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| Format: | Thesis |
| Published: |
Curtin University
2019
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| Online Access: | http://hdl.handle.net/20.500.11937/76365 |
| _version_ | 1848763673777012736 |
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| author | Schuitemaker, Alicia |
| author_facet | Schuitemaker, Alicia |
| author_sort | Schuitemaker, Alicia |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | This study has employed computational techniques to explore the mechanisms of binding between small molecules and calcite. Force field methods were applied to compute the adsorption free energies of small organic molecules containing different functional groups with various calcite surface features, including steps and kinks, as these are the main growth sites. |
| first_indexed | 2025-11-14T11:07:12Z |
| format | Thesis |
| id | curtin-20.500.11937-76365 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T11:07:12Z |
| publishDate | 2019 |
| publisher | Curtin University |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-763652019-09-24T03:19:08Z Computer Simulations of the Adsorption of Organic Molecules on Calcium Carbonate Schuitemaker, Alicia This study has employed computational techniques to explore the mechanisms of binding between small molecules and calcite. Force field methods were applied to compute the adsorption free energies of small organic molecules containing different functional groups with various calcite surface features, including steps and kinks, as these are the main growth sites. 2019 Thesis http://hdl.handle.net/20.500.11937/76365 Curtin University fulltext |
| spellingShingle | Schuitemaker, Alicia Computer Simulations of the Adsorption of Organic Molecules on Calcium Carbonate |
| title | Computer Simulations of the Adsorption of Organic Molecules on Calcium Carbonate |
| title_full | Computer Simulations of the Adsorption of Organic Molecules on Calcium Carbonate |
| title_fullStr | Computer Simulations of the Adsorption of Organic Molecules on Calcium Carbonate |
| title_full_unstemmed | Computer Simulations of the Adsorption of Organic Molecules on Calcium Carbonate |
| title_short | Computer Simulations of the Adsorption of Organic Molecules on Calcium Carbonate |
| title_sort | computer simulations of the adsorption of organic molecules on calcium carbonate |
| url | http://hdl.handle.net/20.500.11937/76365 |