Uncovering Molecular Processes in Crystal Nucleation and Growth by Using Molecular Simulation

Abstract Exploring nucleation processes by molecular simulation provides a mechanistic understanding at the atomic level and also enables kinetic and thermodynamic quantities to be estimated. However, whilst the potential for modeling crystal nucleation and growth processes is immense, there are specific technical challenges to modeling. In general, rare events, such as nucleation cannot be simulated using a direct “brute force” molecular dynamics approach. The limited time and length scales that are accessible by conventional molecular dynamics simulations have inspired a number of advances to tackle problems that were considered outside the scope of molecular simulation. While general insights and features could be explored from efficient generic models, new methods paved the way to realistic crystal nucleation scenarios. The association of single ions in solvent environments, the mechanisms of motif formation, ripening reactions, and the self‐organization of nanocrystals can now be investigated at the molecular level. The analysis of interactions with growth‐controlling additives gives a new understanding of functionalized nanocrystals and the precipitation of composite materials.