(606g) Assessment of Force Fields for Crystal Morphology Prediction

Crystal morphology plays a significant role in many industrial applications, and it is a challenging task for the industry to obtain desired crystals with particular product functionality and morphology. Therefore, our group at UCSB has developed an academic design software aid called ADDICT (Advanced Design and Development of Industrial Crystallization Technology) to predict crystal morphology based on mechanistic models [1]. Recently, we have upgraded ADDICT’s software framework [2] and completely rewritten the code based on Matlab using object-oriented programming in ADDICT3 (the third version of ADDICT) [3].

The interaction energy between different growth units is the key to the mechanistic growth models. Its accuracy directly determines the quality of the prediction results. Different force fields may result in different interaction energies, which further lead to different crystal morphologies. Therefore, it is very helpful to study the effect of different force fields on the morphology of crystals. Generalized Amber Force Field [4] (GAFF 1.8) is the first force field to be embedded in ADDICT. Recently, we also added the Universal force field (UFF) [5], Coulomb–London–Pauli (CLP) [6], and Lifson [7] force fields. Based on the above force fields, ADDICT can be used for predicting the morphology of various organic crystals containing a wide variety of atom types.

In this work, we systematically studied and compared the effect of different force fields in ADDICT on the morphology of several crystals (e.g., naphthalene, adipic acid, biphenyl, pentaerythritol, olanzapine, β-polymorphs of copper phthalocyanine, etc.). We also discuss the effect of the Hybrid Force Field (HFF) based on the combination of these different force and solvent effect (e.g., using our own versions of COSMO-SAC) on the crystal morphology. The results demonstrate that different force fields have different advantages and scope of application. For example, the Lifson force field can be used to predict very well the morphology of carboxylic acid crystals, etc. In addition, we also discuss the effect of the optimization of the H atom position on the crystal morphology.

References

[1] Li, J., Tilbury, C. J., Kim, S. H., & Doherty, M. F. (2016). Prog. Mater. Sci., 82, 1.

[2] Zhao, Y., Tilbury, C. J., Landis, S., Sun, Y., Li, J., Zhu, P., & Doherty, M. F. (2020). Cryst. Growth Des., 20, 2885.

[3] Landis, S., Zhao, Y., & Doherty, M. F. (2020). Comput. Chem. Eng., 133, 106637.

[4] Wang, J., Wolf, R. M., Caldwell, J. W., Kollman, P. A., & Case, D. A. (2004) J. Comp. Chem., 25, 1157.

[5] Rappé, A. K., Casewit, C. J., Colwell, K., Goddard III, W. A., & Skiff, W. M. (1992). J. Am. Chem. Soc., 114, 10024.

[6] Gavezzotti, A. (2011). New J. Chem. 35, 1360.

[7] Lifson, S., Hagler, A. T., & Dauber, P. (1979). J. Am. Chem. Soc., 101, 5111.