posted on 2023-12-20, 21:03authored byTobias Mazal, Michael F. Doherty
Crystal
morphology prediction tools have drawn scientific and industrial
interest because of the important relationship between the morphology
and crystal properties and performance. Existing multiscale models
consider the behavior of growth units at the microscale to inform
macroscale predictions and are continually improving. Typically, these
mechanistic models employ microkinetic rate expressions to calculate
step velocities and consequently determine face growth rates, which
allow for morphology predictions. Surface-level kinetic Monte Carlo
(kMC) simulations provide an alternate route to obtain step velocities
by simulating the dynamics of crystal steps. In this article, we apply
kMC simulations to predict the crystal morphologies of various centrosymmetric
molecules, including rubrene, olanzapine, and adipic acid. We compare
our predictions to experimental crystal habits from the literature
and address potential reasons for discrepancies.