Exploring Crystal Growth and Phase Transitions Through Self-Assembly Simulations

How can we make new materials and better understand how their underlying structures form? The direct observation of crystal growth and transitions remains supremely challenging, but gaining insight into these fundamental processes is central to our quest of creating materials in a rational and targeted way, connecting structure to functionality. We build self-assembly models designed for structural complexity and diversity, aiming at assembly robustness, and we study how they respond to perturbations on the particle and system levels. By using simple coarse-grained models, we gain systematic insights into the processes that lead to structural complexity, order/disorder phenomena, or magic-size effects. Our goal is to derive the essential principles that govern the formation of materials' structures and to use these insights to tailor crystallization pathways and create new functional materials. Our work promises to establish new pathways to materials design through simulations, which explicitly incorporate and explore phase transformation kinetics.