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Predicting Solvent Effect on Crystal Morphology Using COSMO-SAC Models in ADDICT
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DOI：10.1021/acs.cgd.5c00800.png)
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Abstract
En 中文
A method based on COSMO-SAC models for predicting the solvent effect on crystal morphology is developed in ADDICT, providing an efficient design and screening tool to study the morphologies of organic crystals in various solvents. Solvation free energies are estimated based on activity coefficients calculated by the COSMO-SAC models, and solvent-modified bond energies between growth units in the crystal surface can be obtained from the COSMO calculations. Application of the approach to mechanistic growth modeling of four crystal systems including olanzapine, rubrene, adipic acid, and ibuprofen provides evidence of the reliability of the proposed method, since all of the predicted morphologies are in good agreement with experimental results. This method in ADDICT can be used to rapidly screen crystallization solvents in the fields of pharmaceuticals, organic semiconductors, etc.
Keywords:
Crystallization
Crystals
Morphology
Solvents
Thermodynamic properties
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