Predicting the Effect of Solvent on the Crystal Habit of Small Organic Molecules

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• 作者：Carl J. Tilbury ; Daniel A. Green ; William J. Marshall ; Michael F. Doherty
• 刊名：Crystal Growth & Design
• 出版年：2016
• 出版时间：May 4, 2016
• 年：2016
• 卷：16
• 期：5
• 页码：2590-2604
• 全文大小：680K
• 年卷期：0
• ISSN：1528-7505

文摘

In order to develop a practical engineering tool for predicting the relative growth rates and morphology of solution-grown faceted crystals, a method for quickly determining solvent-modified crystal surface energies is required. The bulk interface approximation and model by van Oss, Chaudhury, and Good provides the most practical option available for small organic molecules. Applying these techniques to the mechanistic growth modeling of four centrosymmetric crystal systems provides evidence of the utility of this treatment, since both sublimation and solution growth shape predictions correspond to experimental shapes. The fact that the approach correctly predicts the changes between sublimation and solution growth shapes supports the ability of this technique to accurately account for the solvent effect.