Understanding thermodynamics and kinetics of crystal nucleation

Understanding thermodynamics and kinetics of crystal nucleation (Prof. Li)

unordered dots labelled "nucleation medium" go through enthalpy gain and entropy loss decreased to become ordered. Method development: integrated computational suite for large-scale modeling of nucleation. This leads to applications in bio-inspired anti-icing strategy and avert mineralization in water desalination

Controlling crystal nucleation lies at the heart of materials synthesis processes, yet it also stands as one of the most challenging tasks in materials science, due to a lack of understanding of fundamental guiding principles. The stochasticity and ultra-fine scales of nucleation hinders the in-situ characterization of the process, while the insufficient accuracy of theoretical models and the shortcomings of computational techniques in treating processes over diverse spatial and temporal scales limits the predictive power of theoretical studies. In particular, significant challenges remain to bridge the gap between simulation and experiment. To address these challenges, Professor Li’s group is collaborating with researchers in other institutions to develop a public access, computational package for large-scale modeling of crystal nucleation. The infrastructure will enable broad applications in materials synthesis, surface engineering, membrane fouling, and inorganic mineralization. See Profesor Li’s group website for more details.