Mandelic acid single-crystal growth: Experiments vs numerical simulations

TL;DR

This study develops and validates a numerical lattice Boltzmann model to simulate mandelic acid crystallization, analyzing effects of parameters and reactor design to optimize crystal growth and shape.

Contribution

Introduces a validated lattice Boltzmann simulation tool for mandelic acid crystallization, enabling detailed parametric and geometric studies.

Findings

Supersaturation and seed size significantly affect growth rate.

Forced convection influences crystal habit and symmetry.

Proposed reactor modifications can improve crystal shape control.

Abstract

Mandelic acid is an enantiomer of interest in many areas, in particular for the pharmaceutical industry. One of the approaches to produce enantiopure mandelic acid is through crystallization from an aqueous solution. We propose in this study a numerical tool based on lattice Boltzmann simulations to model crystallization dynamics of (S)-mandelic acid. The solver is first validated against experimental data. It is then used to perform parametric studies concerning the effects of important parameters such as supersaturation and seed size on the growth rate. It is finally extended to investigate the impact of forced convection on the crystal habits. Based on there parametric studies, a modification of the reactor geometry is proposed that should reduce the observed deviations from symmetrical growth with a five-fold habit.