| Abstract
| - We report on the crystal structures and the experimentally found and the computationally predictedgrowth morphologies of two polymorphs of a yellow isoxazolone dye. The stable polymorph I has a blocklikehabit, and the metastable polymorph II grows as fine needles, nucleating only by heterogeneous or contactnucleation. The habits of both polymorphs depend on the supersaturation during growth. The experimentalobservations are compared with predictions of the attachment energy model and kinetic Monte Carlolattice 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 thecrystal morphology for both polymorphs: for polymorph I, a strong dependence on supersaturation is foundfrom the simulations. For polymorph II, the order of morphological importance is reproduced correctly,as well as the needlelike morphology.
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