Empirical molecular modelling of crystal growth modifiers
Molecular modelling has been successfully used to interpret the effect of two molecules on the crystal growth of barium sulfate. The replacement energy was found to correlate with the degree of inhibition as determined from conductivity experiments. It was also able to predict the preferred barium...
| Main Authors: | , |
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| Format: | Journal Article |
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Taylor & Francis Ltd
2005
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| Online Access: | http://hdl.handle.net/20.500.11937/26209 |
| _version_ | 1848751920754196480 |
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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 | Molecular modelling has been successfully used to interpret the effect of two molecules on the crystal growth of barium sulfate. The replacement energy was found to correlate with the degree of inhibition as determined from conductivity experiments. It was also able to predict the preferred barium sulfate face for additive adsorption. For EDTP (ethylenediaminetetramethylenephosphonic acid), the energetically favoured adsorption configurations were those where the phosphonate groups occupied vacant sulfate lattice sites, whilst for EDTA (ethylenediaminetetraacetic acid) it was generally not possible for all the carboxylate groups to lie within the surface and so surface barium cation to additive oxygen interactions became important. Whether in the surface or above it, the number of Ba-O modifier interactions were important in making adsorption of the modifier energetically favourable. |
| first_indexed | 2025-11-14T08:00:24Z |
| format | Journal Article |
| id | curtin-20.500.11937-26209 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:00:24Z |
| publishDate | 2005 |
| publisher | Taylor & Francis Ltd |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-262092017-09-13T15:55:51Z Empirical molecular modelling of crystal growth modifiers Jones, Franca Rohl, Andrew barium sulfate crystal modifiers molecular modelling adsorption Molecular modelling has been successfully used to interpret the effect of two molecules on the crystal growth of barium sulfate. The replacement energy was found to correlate with the degree of inhibition as determined from conductivity experiments. It was also able to predict the preferred barium sulfate face for additive adsorption. For EDTP (ethylenediaminetetramethylenephosphonic acid), the energetically favoured adsorption configurations were those where the phosphonate groups occupied vacant sulfate lattice sites, whilst for EDTA (ethylenediaminetetraacetic acid) it was generally not possible for all the carboxylate groups to lie within the surface and so surface barium cation to additive oxygen interactions became important. Whether in the surface or above it, the number of Ba-O modifier interactions were important in making adsorption of the modifier energetically favourable. 2005 Journal Article http://hdl.handle.net/20.500.11937/26209 10.1080/08927020412331333739 Taylor & Francis Ltd fulltext |
| spellingShingle | barium sulfate crystal modifiers molecular modelling adsorption Jones, Franca Rohl, Andrew Empirical molecular modelling of crystal growth modifiers |
| title | Empirical molecular modelling of crystal growth modifiers |
| title_full | Empirical molecular modelling of crystal growth modifiers |
| title_fullStr | Empirical molecular modelling of crystal growth modifiers |
| title_full_unstemmed | Empirical molecular modelling of crystal growth modifiers |
| title_short | Empirical molecular modelling of crystal growth modifiers |
| title_sort | empirical molecular modelling of crystal growth modifiers |
| topic | barium sulfate crystal modifiers molecular modelling adsorption |
| url | http://hdl.handle.net/20.500.11937/26209 |