Predicting NaCl morphology: are kinetic monte carlo methods enough?
John Hayton, Stephen Cox University of Cambridge, UK
A crystal’s morphology plays a vital role in determining properties such as catalytic activity. The growth processes that determine morphology, however, are only poorly understood at the molecular level. In this work, we use a recently developed kinetic Monte Carlo (KMC) approach to explore the growth of NaCl crystals at different supersaturations. We demonstrate an alchemical method for obtaining the free energies of sodium chloride lattice sites relative to a kink site, which we then use to parameterize the KMC. The resulting crystals capture some of the known morphological behaviour of NaCl, but fail to capture the shift to octahedral morphologies at higher supersaturations. Finally, we discuss possible explanations for this shortcoming, and suggest possible improvements to the model to remedy this issue.
P20
© The Author(s), 2023
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