Crystal Growth Morphology Prediction for Organic Crystals: a Systematic Study of the Dependence of Predicted Morphology on Choice of Force Fields

Morphology Technical Paper

MS Modeling's Morphology allows you to predict crystal morphology from the atomic structure of a crystal. Morphology allows the prediction of crystal shape, the development of tailor-made additives, and the control of solvent and impurity effects. Morphology's application areas include pharmaceuticals, agrochemicals, food sciences, petrochemicals, cements, and commodity and specialty chemicals.

This paper reports the results of a systematic study of the dependence of the growth morphology predictions on the use of specific force fields on five organic systems. The ability of each force field to reproduce the crystal structure and lattice energy was also considered as the criteria for suitability for modeling the condensed phases of the systems of interest.

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