Modern Modeling and Simulation Approaches for Morphology Predictions of Molecular Crystals

This article reports innovations in mechanistic modeling and simulation approaches for noncentrosymmetric molecular crystals with two growth units in the unit cell (Z = 2). A simplified steady-state framework considers the kinetics of most likely surface processes to predict nonequilibrium kink densities and step velocities. Kinetic Monte Carlo methods are utilized to simulate the evolution of growing crystal surfaces and capture dynamic step behavior. These approaches are compared quantitatively for their predictions of kink densities and step velocity with respect to interaction anisotropy and supersaturation. The approaches are applied to morphology predictions of an active pharmaceutical ingredient, trimethoprim, followed by a detailed comparative analysis.