Predicting the Crystal Morphology Grown from Aqueous Solution

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The morphology of crystals grown from the fluid phase is in the focus of the present work. In view on industrial crystallization processes it is aimed to grow crystals of a specific morphology. Avoiding an undesired change of the crystal morphology is currently achieved by an experimental screening which is conducted for feed substances, such as possible solvents, solute and morphology modifying agents. Employing computational methods for the prediction of the crystal morphology aims to skip laboratory scale experiments. Available methods lack from the consideration of the presence of a liquid phase in crystallization. In the work at hand the implementation of the concentration of the solute and the solvent molecules in the solution is conducted. By the application of the presented computational method is possible to achieve reliable morphology predictions if considering the appropriate solvent and carefully selecting the simulation conditions. The number of possible settings may have strong impact on the generated results. Thus, a clear user manual for both methods, the surface docking and the layer docking method, is given in the appendix.