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dc.contributor.authorCoombes, D.
dc.contributor.authorCatlow, R.
dc.contributor.authorGale, Julian
dc.contributor.authorRohl, Andrew
dc.contributor.authorPrice, S.
dc.date.accessioned2017-01-30T14:09:42Z
dc.date.available2017-01-30T14:09:42Z
dc.date.created2008-11-12T23:25:04Z
dc.date.issued2005
dc.identifier.citationCoombes, David S. and Catlow, C. Richard A. and Gale, Julian D. and Rohl, Andrew L. and Price, Sarah L.. 2005. Calculation of Attachment Energies and Relative Volume Growth Rates As an Aid to Polymorph Prediction. Crystal Growth and Design 5 (3): 879-885.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/37907
dc.identifier.doi10.1021/cg049707d
dc.description.abstract

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.

dc.publisherAmerican Chemical Society
dc.titleCalculation of Attachment Energies and Relative Volume Growth Rates As an Aid to Polymorph Prediction
dc.typeJournal Article
dcterms.source.volume5
dcterms.source.number3
dcterms.source.startPage879
dcterms.source.endPage885
dcterms.source.titleCrystal Growth and Design
curtin.note

The website for Crystal Growth and Design is available at:http://pubs.acs.org/journals/cgdefu/index.html

curtin.identifierEPR-760
curtin.accessStatusFulltext not available
curtin.facultyDepartment of Applied Chemistry
curtin.facultyDivision of Engineering, Science and Computing
curtin.facultyFaculty of Science


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