From Crystals to Particles

Methods for crystal morphology modeling from crystallographic data have become more common since Hartman and Perdok have proposed the periodic bond 

FIGURE 6.11 A growth slice attaching to the surface of the growing crystal utilized for attachment energy calculations. 

FIGURE 6.12 Crystal morphology of ibuprofen in isolation of solvent environment predicted using Materials Studio software. 

Surface charge densities for the most dominant crystal surfaces were calculated, applying the solvation model implemented in DMoP module in Materials Studio using PBE/DNP quantum level of theory. The calculated interaction energies using this approach were then used to modify the attachment energy as predicted 

FIGURE 6.13 Predicted vacuum morphology of ibuprofen is dominated by four main crystal faces (100), (110), (002), and (Oil). 

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