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    Calculation of Attachment Energies and Relative Volume Growth Rates As an Aid to Polymorph Prediction

    Access Status
    Fulltext not available
    Authors
    Coombes, D.
    Catlow, R.
    Gale, Julian
    Rohl, Andrew
    Price, S.
    Date
    2005
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Coombes, 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.
    Source Title
    Crystal Growth and Design
    DOI
    10.1021/cg049707d
    Faculty
    Department of Applied Chemistry
    Division of Engineering, Science and Computing
    Faculty of Science
    Remarks

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

    URI
    http://hdl.handle.net/20.500.11937/37907
    Collection
    • Curtin Research Publications
    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.

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