Thermal effects connected to crystallization dynamics: a lattice Boltzmann study

Abstract: The possible impact of temperature differences during crystal growth is investigated in this study. The organic molecule considered is mandelic acid, an important component for the pharmaceutical industry. The productivity of generating pure mandelic acid crystals are largely determined by the growth process. Reaction conditions, purity of the components, supersaturation, temperature, but possibly also temperature gradients play a central role during crystal growth. In this study a numerical model based on a hybrid solver combining the lattice Boltzmann method with finite differences is developed to model the crystallization dynamics of (S)-mandelic acid (S-ma) taking quantitatively into account temperature effects. At first, the fourth-order finite-difference method used to model energy and species conservation is validated. Then, comparisons are carried out regarding temperature changes within the single-crystal growth cell. In practice, the molar heat generation at the crystal interface shows only a small effect on the temperature field in the surrounding domain, with temperature differences below $1.5$ degree. Finally, the study is extended to investigate the impact of forced convection on the crystal habits while taking into account temperature differences.