A Practical Tool for Predicting the Effect of Solvents and Growth Inhibitors on Crystal Morphology

Crystal morphologies are governed by growth conditions such as supersaturation and temperature as well as by the bonding structures of growth units within the crystal lattice. The vast majority of organic crystals of interest exhibit noncentrosymmetric growth units which feature anisotropic bonding interactions. Bonding anisotropy results in the presence of multiple distinct growth units within the unit cell which generate complex periodic bond chains and edge stability phenomena, presenting a significant challenge for contemporary morphology prediction tools. In this report, we consider the case of noncentrosymmetric molecules with two distinct growth units present in the unit cell (Z = 2).

Current Funding Period Advances

• Extended the use of kinetic Monte Carlo (kMC) simulations to predict the morphology of noncentrosymmetric organic crystals grown from solution.
• Expanded the development of a novel crystal growth model for asymmetric organic molecules with two molecules in the unit cell.