Modern Modeling and Simulation Approaches for Morphology Predictions of Molecular Crystals
Neha A. Padwal,
Tobias Mazal,
Michael F. Doherty
Abstract: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 pre… Show more
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