Mode of Action and Design Rules for Additives That Modulate Crystal Nucleation

Molecular dynamics simulations reveal that the key factors that determine the ability of an additive to modulate crystal nucleation are the strength of its interaction with the solute, its disruptive ability (which may be based on steric, entropic, or energetic effects), and interfacial properties, along with its ability to serve as a template for nucleation (see snapshot of an emerging nucleus with a single-particle additive: black spheres).