Using Molecular Modelling to Understand and Predict the Impact of Organic Additives as Crystal Growth Modifiers
Empirical molecular modelling was used to investigate the impact of organic additives on crystal morphology and inhibition. The replacement energy was found to correlate reasonably well with the degree of inhibition as determined from conductivity data. The replacement energy was also able to predic...
| Main Authors: | , |
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| Format: | Journal Article |
| Language: | English |
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CSIRO PUBLISHING
2020
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/80956 |
| _version_ | 1848764298752425984 |
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| author | Jones, Franca Rohl, Andrew |
| author_facet | Jones, Franca Rohl, Andrew |
| author_sort | Jones, Franca |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Empirical molecular modelling was used to investigate the impact of organic additives on crystal morphology and inhibition. The replacement energy was found to correlate reasonably well with the degree of inhibition as determined from conductivity data. The replacement energy was also able to predict the barium sulfate face on which additive adsorption was most likely. While the ability of the organic functional groups to sit in the vacant sulfate lattice positions (the so-called 'lattice matching' criteria) appears intuitively sensible, it was found that this is not a sufficient criterion to predict real behaviour. A better criterion is the overall replacement energy as it takes into consideration the number of Ba-Oorganic interactions and whether the adsorption process overall is energetically favourable (by including the hydration energy of the ions). Thus, the replacement energy can successfully predict the effect of organic molecules on the crystal growth modification of barium sulfate. |
| first_indexed | 2025-11-14T11:17:08Z |
| format | Journal Article |
| id | curtin-20.500.11937-80956 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T11:17:08Z |
| publishDate | 2020 |
| publisher | CSIRO PUBLISHING |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-809562020-09-21T06:08:23Z Using Molecular Modelling to Understand and Predict the Impact of Organic Additives as Crystal Growth Modifiers Jones, Franca Rohl, Andrew Science & Technology Physical Sciences Chemistry, Multidisciplinary Chemistry BARIUM-SULFATE PRECIPITATION PHOSPHONATE MOLECULES ATOMISTIC SIMULATION DYNAMICS SIMULATIONS INORGANIC INTERFACE SURFACE-STRUCTURE CALCIUM-IONS CRYSTALLIZATION INHIBITORS ACID Empirical molecular modelling was used to investigate the impact of organic additives on crystal morphology and inhibition. The replacement energy was found to correlate reasonably well with the degree of inhibition as determined from conductivity data. The replacement energy was also able to predict the barium sulfate face on which additive adsorption was most likely. While the ability of the organic functional groups to sit in the vacant sulfate lattice positions (the so-called 'lattice matching' criteria) appears intuitively sensible, it was found that this is not a sufficient criterion to predict real behaviour. A better criterion is the overall replacement energy as it takes into consideration the number of Ba-Oorganic interactions and whether the adsorption process overall is energetically favourable (by including the hydration energy of the ions). Thus, the replacement energy can successfully predict the effect of organic molecules on the crystal growth modification of barium sulfate. 2020 Journal Article http://hdl.handle.net/20.500.11937/80956 10.1071/CH19388 English CSIRO PUBLISHING fulltext |
| spellingShingle | Science & Technology Physical Sciences Chemistry, Multidisciplinary Chemistry BARIUM-SULFATE PRECIPITATION PHOSPHONATE MOLECULES ATOMISTIC SIMULATION DYNAMICS SIMULATIONS INORGANIC INTERFACE SURFACE-STRUCTURE CALCIUM-IONS CRYSTALLIZATION INHIBITORS ACID Jones, Franca Rohl, Andrew Using Molecular Modelling to Understand and Predict the Impact of Organic Additives as Crystal Growth Modifiers |
| title | Using Molecular Modelling to Understand and Predict the Impact of Organic Additives as Crystal Growth Modifiers |
| title_full | Using Molecular Modelling to Understand and Predict the Impact of Organic Additives as Crystal Growth Modifiers |
| title_fullStr | Using Molecular Modelling to Understand and Predict the Impact of Organic Additives as Crystal Growth Modifiers |
| title_full_unstemmed | Using Molecular Modelling to Understand and Predict the Impact of Organic Additives as Crystal Growth Modifiers |
| title_short | Using Molecular Modelling to Understand and Predict the Impact of Organic Additives as Crystal Growth Modifiers |
| title_sort | using molecular modelling to understand and predict the impact of organic additives as crystal growth modifiers |
| topic | Science & Technology Physical Sciences Chemistry, Multidisciplinary Chemistry BARIUM-SULFATE PRECIPITATION PHOSPHONATE MOLECULES ATOMISTIC SIMULATION DYNAMICS SIMULATIONS INORGANIC INTERFACE SURFACE-STRUCTURE CALCIUM-IONS CRYSTALLIZATION INHIBITORS ACID |
| url | http://hdl.handle.net/20.500.11937/80956 |