Modeling the morphology of benzoic acid crystals grown from aqueous solution
The modelling of the habit modifying effect of water on crystalline substances is still problematic, since the approaches for morphology prediction are investigated for organic molecules rather than for inorganic molecules. Therefore, selected well known 3-, 4- and 5-site water models have been impl...
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| Veröffentlicht in: | CrystEngComm 2011-01, Vol.13 (4), p.1159-1169 |
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| creator | Schmidt, Christiane Yürüdü, Caner Wachsmuth, Anika Ulrich, Joachim |
| description | The modelling of the habit modifying effect of water on crystalline substances is still problematic, since the approaches for morphology prediction are investigated for organic molecules rather than for inorganic molecules. Therefore, selected well known 3-, 4- and 5-site water models have been implemented as the solvent in a molecular modelling method. By means of the surface docking method, the investigations on crystalline benzoic acid aimed to model the effect of water as a solvent. The modelling comprised additional geometry constraints of water as a flexible and a rigid molecule. By proof of experimental results, one 3-site water model was favoured for the application in morphology predictions. Future modelling work will be simplified, since it can focus on one single model of water. Furthermore, corresponding to the desired level of supersaturation, the best model can be taken from a modelling toolbox. |
| doi_str_mv | 10.1039/c0ce00540a |
| format | Article |
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| fulltext | fulltext |
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| ispartof | CrystEngComm, 2011-01, Vol.13 (4), p.1159-1169 |
| issn | 1466-8033 1466-8033 |
| language | eng |
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| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Benzoic acid Crystal structure Fluid dynamics Mathematical models Modelling Morphology Solvents |
| title | Modeling the morphology of benzoic acid crystals grown from aqueous solution |
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