MONTY:
Monte Carlo Crystal Growth on Any Crystal Structure in Any
Crystallographic Orientation; Application to Fats
S. X. M. Boerrigter, G. P. H. Josten,
J. van de Streek, F. F. A. Hollander, J.
Los, H. M. Cuppen, P. Bennema, and
H. Meekes
J. Phys. Chem. A, 108 (27), 5894
-5902
Abstract:
A versatile crystal-growth simulation program, based on the Monte Carlo
algorithm, is introduced. It enables the handling of any
crystallographic orientation. The crystal is modeled by a set of
molecular interactions, which are obtained from molecular mechanics
calculations. The motherphase is parametrized by its bulk thermodynamic
properties. As an example, the program was used to simulate the growth
of various fat crystals. The results show the importance of the details
of the crystal structure, its energetics, and the actual growth
conditions upon the crystal morphology. The model intends to fill the
gap which exists by the fact that supersaturation, temperature,
concentration, and dissolution free energy are not taken into account
by the established morphology prediction models.