From Understanding to Tailoring: Molecular Simulations unravel Crystal Nucleation and Growth

From Understanding to Tailoring: Molecular Simulations unravel Crystal Nucleation and Growth

Dirk Zahn, Friedrich-Alexander-Universität Erlangen-Nürnberg

Modern approaches of molecular dynamics simulations have paved the way to the in-depth understanding of crystal formation from solution. This starts from the characterization of precursor solutions and the elucidation of molecular recognition during solute-solute or solute-substrate association. Efficient sampling techniques further enable the analyses of crystallite evolution from solute complexes to ordered nuclei, be it via straight or multi-step mechanisms. Using a small series of showcase systems, we demonstrate the combination of different modelling techniques to investigate redox reactions or proton transfers at the precipitate-solvent interface. From this, the role of different solvent scenarios including redox-potential and pH may be analyzed at the molecular level of detail. Likewise, we exemplify the in-depth understanding of (anti-)nucleation agents and growth-controlling additives as control factors of structural evolution including polymorphic form, crystallite size and shape.