Calculation of Attachment Energies and Relative Volume Growth Rates As an Aid to Polymorph Prediction
We calculate the morphologies of a number of the observed and hypothetical crystal structures of paracetamol, parabanic acid, and pyridine using the attchment energy model. We also estimate the relative growth volumes of the different polymorphs. This quantity is found to exhibit a large variation...
| Main Authors: | , , , , |
|---|---|
| Format: | Journal Article |
| Published: |
American Chemical Society
2005
|
| Online Access: | http://hdl.handle.net/20.500.11937/37907 |
| _version_ | 1848755176118157312 |
|---|---|
| author | Coombes, D. Catlow, R. Gale, Julian Rohl, Andrew Price, S. |
| author_facet | Coombes, D. Catlow, R. Gale, Julian Rohl, Andrew Price, S. |
| author_sort | Coombes, D. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We calculate the morphologies of a number of the observed and hypothetical crystal structures of paracetamol, parabanic acid, and pyridine using the attchment energy model. We also estimate the relative growth volumes of the different polymorphs. This quantity is found to exhibit a large variation, which is generally well correlated with the attachment energy of teh most dominant face of each polymorph, thus indicating how one face controls crystal growth. Such calculations suggest which thermodynamically feasible crystal structures could have a kinetic advantage in crystal growth. The application of the present results to polymorph prediction is discussed. |
| first_indexed | 2025-11-14T08:52:08Z |
| format | Journal Article |
| id | curtin-20.500.11937-37907 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:52:08Z |
| publishDate | 2005 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-379072018-08-08T03:26:52Z Calculation of Attachment Energies and Relative Volume Growth Rates As an Aid to Polymorph Prediction Coombes, D. Catlow, R. Gale, Julian Rohl, Andrew Price, S. We calculate the morphologies of a number of the observed and hypothetical crystal structures of paracetamol, parabanic acid, and pyridine using the attchment energy model. We also estimate the relative growth volumes of the different polymorphs. This quantity is found to exhibit a large variation, which is generally well correlated with the attachment energy of teh most dominant face of each polymorph, thus indicating how one face controls crystal growth. Such calculations suggest which thermodynamically feasible crystal structures could have a kinetic advantage in crystal growth. The application of the present results to polymorph prediction is discussed. 2005 Journal Article http://hdl.handle.net/20.500.11937/37907 10.1021/cg049707d American Chemical Society restricted |
| spellingShingle | Coombes, D. Catlow, R. Gale, Julian Rohl, Andrew Price, S. Calculation of Attachment Energies and Relative Volume Growth Rates As an Aid to Polymorph Prediction |
| title | Calculation of Attachment Energies and Relative Volume Growth Rates As an Aid to Polymorph Prediction |
| title_full | Calculation of Attachment Energies and Relative Volume Growth Rates As an Aid to Polymorph Prediction |
| title_fullStr | Calculation of Attachment Energies and Relative Volume Growth Rates As an Aid to Polymorph Prediction |
| title_full_unstemmed | Calculation of Attachment Energies and Relative Volume Growth Rates As an Aid to Polymorph Prediction |
| title_short | Calculation of Attachment Energies and Relative Volume Growth Rates As an Aid to Polymorph Prediction |
| title_sort | calculation of attachment energies and relative volume growth rates as an aid to polymorph prediction |
| url | http://hdl.handle.net/20.500.11937/37907 |