Molecular Modeling of Phosphonate Molecules onto Barium Sulfate Terraced Surfaces
The adsorption of phosphonate molecules onto mineral surfaces is of interest due to their use as scale inhibitors. Molecular modeling is an important tool that can aid the fundamental understanding of how these inhibitors operate. This paper presents an empirical molecular mechanics study of the ad...
| Main Authors: | , , |
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| Format: | Journal Article |
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American Chemical Society
2006
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| Online Access: | http://hdl.handle.net/20.500.11937/41337 |
| _version_ | 1848756117397569536 |
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| author | Jones, Franca Richmond, William Rohl, Andrew |
| author_facet | Jones, Franca Richmond, William Rohl, Andrew |
| author_sort | Jones, Franca |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The adsorption of phosphonate molecules onto mineral surfaces is of interest due to their use as scale inhibitors. Molecular modeling is an important tool that can aid the fundamental understanding of how these inhibitors operate. This paper presents an empirical molecular mechanics study of the adsorption of a series of straight chain phosphonate molecules onto barium sulfate. It has been found that inhibition can be predicted for this straight chain series of molecules, which differ by the number of phosphonate groups present as well as by the chain length. Even more importantly, the modeling results can predict which faces will be preferred, and this has been verified by scanning and transmission electron microscopy on the resultant barite particles. It has been found that, in general, lattice matching results in the lowest replacement energy for all of the organic molecules investigated. The agreement between the experiment and the model confirms that the dominant mechanism of interaction for the additives on barium sulfate is via the deprotonated phosphonate groups with the barium ions on the surface. |
| first_indexed | 2025-11-14T09:07:06Z |
| format | Journal Article |
| id | curtin-20.500.11937-41337 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:07:06Z |
| publishDate | 2006 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-413372017-09-13T14:10:12Z Molecular Modeling of Phosphonate Molecules onto Barium Sulfate Terraced Surfaces Jones, Franca Richmond, William Rohl, Andrew The adsorption of phosphonate molecules onto mineral surfaces is of interest due to their use as scale inhibitors. Molecular modeling is an important tool that can aid the fundamental understanding of how these inhibitors operate. This paper presents an empirical molecular mechanics study of the adsorption of a series of straight chain phosphonate molecules onto barium sulfate. It has been found that inhibition can be predicted for this straight chain series of molecules, which differ by the number of phosphonate groups present as well as by the chain length. Even more importantly, the modeling results can predict which faces will be preferred, and this has been verified by scanning and transmission electron microscopy on the resultant barite particles. It has been found that, in general, lattice matching results in the lowest replacement energy for all of the organic molecules investigated. The agreement between the experiment and the model confirms that the dominant mechanism of interaction for the additives on barium sulfate is via the deprotonated phosphonate groups with the barium ions on the surface. 2006 Journal Article http://hdl.handle.net/20.500.11937/41337 10.1021/jp054916+ American Chemical Society restricted |
| spellingShingle | Jones, Franca Richmond, William Rohl, Andrew Molecular Modeling of Phosphonate Molecules onto Barium Sulfate Terraced Surfaces |
| title | Molecular Modeling of Phosphonate Molecules onto Barium Sulfate Terraced Surfaces |
| title_full | Molecular Modeling of Phosphonate Molecules onto Barium Sulfate Terraced Surfaces |
| title_fullStr | Molecular Modeling of Phosphonate Molecules onto Barium Sulfate Terraced Surfaces |
| title_full_unstemmed | Molecular Modeling of Phosphonate Molecules onto Barium Sulfate Terraced Surfaces |
| title_short | Molecular Modeling of Phosphonate Molecules onto Barium Sulfate Terraced Surfaces |
| title_sort | molecular modeling of phosphonate molecules onto barium sulfate terraced surfaces |
| url | http://hdl.handle.net/20.500.11937/41337 |