MONTY: Monte Carlo crystal growth on any crystal structure in any crystallographic orientation; Application to fats

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.