Inverse design of nucleation seeds

Homogeneous nucleation is a rare, slow process. As a result, most commercial applications favor heterogeneous nucleation, using portions of a crystal to seed crystal growth. Nearly all of our theoretical understanding of nucleation seeds is limited to spherical and near-spherical seed structures. However, flexible seeds and seeds with greater surface area may better enable crystal growth by providing more pathways to crystallization. Using a combination of forward simulation and inverse design, we investigate the optimal nucleation seed structure to promote crystal growth. A deeper understanding of heterogeneous nucleation will have applications ranging from improved growth of silicon wafers for electronics to alternative methods of seeding clouds in the atmosphere.