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Title: Experimental and computational growth morphology of two polymorphs of a yellow isoxazolone dye
Authors: Deij, MA ×
Aret, E
Boerrigter, SXM
Van Meervelt, Luc
Deroover, G
Meekes, H
Vlieg, E #
Issue Date: Jan-2005
Publisher: Amer chemical soc
Series Title: Langmuir vol:21 issue:9 pages:3831-3837
Abstract: We report on the crystal structures and the experimentally found and the computationally predicted growth morphologies of two polymorphs of a yellow isoxazolone dye. The stable polymorph I has a blocklike habit, and the metastable polymorph II grows as fine needles, nucleating only by heterogeneous or contact nucleation. The habits of both polymorphs depend on the supersaturation during growth. The experimental observations are compared with predictions of the attachment energy model and kinetic Monte Carlo lattice simulations in which the growth is modeled as an 'atomistic process', governed by surface energetics. These Monte Carlo simulations correctly predict the shape and the dependence on supersaturation of the crystal morphology for both polymorphs: for polymorph I, a strong dependence on supersaturation is found from the simulations. For polymorph II, the order of morphological importance is reproduced correctly, as well as the needlelike morphology.
URI: 
ISSN: 0743-7463
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Biochemistry, Molecular and Structural Biology Section
× corresponding author
# (joint) last author

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