Crystal habit prediction ‐ Including the liquid as well as the solid side

Commercially available methods of morphology prediction utilize molecular dynamics to estimate the crystal growth rates but predominantly consider the solid side. For the extension of these methods to a multi‐component solid‐liquid system the diffusion coefficient is required. Since, the diffusion coefficient enables the calculation of crystal growth rates and the morphology in presence of additives and solvents. Modeling the diffusion coefficient is achieved by conducting MD on a system consisting of the crystal surface and the liquid phase. The achieved results match very well with the calculated diffusion coefficient (Wilke‐Chang). In this case study benzoic acid is used as model substance with water as solvent.