posted on 2022-12-09, 11:44authored byTobias Mazal, Michael F. Doherty
Foreign molecules in solution often disrupt crystal growth
mechanisms
and alter the crystal morphology. In this article, we predict crystal
morphologies for molecules of interest by combining step velocity
model theory, kinetic Monte Carlo simulations, and existing visualization
frameworks. We first validate the methodology by comparing simulation
results to verified step velocity models for crystal growth systems
without impurities present. We then introduce impurities (both thermoneutral
and energetically attractive/repulsive) to the system and examine
the change in step behavior to inform impurity-mediated crystal growth
models. We demonstrate the approach with a visualization of morphology
for the centrosymmetric molecule naphthalene grown under a variety
of growth conditions, including from impure solutions. We comment
on the applicability of this approach for more complex structures,
including noncentrosymmetric molecular growth units.