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An “Attachment Kinetics-based” Level-set Method for Macromolecular Crystallization under Buoyancy-driven Convective Effects

A level-set method, specifically conceived for the case of organic crystal growth from supersaturated solutions, is introduced and described in detail. The model can simulate the growth due to the slow addition of solute molecules to the surface of a lattice and can handle the shape of macromolecular growing crystals under the influence of natural convection. It is carefully developed according to the complex properties and mechanisms of protein crystal growth taking into account the possibility of anisotropic growth due to either “faceted” surface-orientation-dependent behaviors or the influence of external convection occurring in the protein reactor. The analogies and differences between this technique and a previous volume of fraction method are discussed in terms of theoretical aspects and fundamental equations. The advantages and limitations of both formulations are pointed out.