Activated Events: Molecular Simulations

This lecture covers bridging time scales in molecular simulations, training collective variables for enhanced sampling using neural networks, and identifying a multi-dimensional reaction coordinate for crystal nucleation in Ni3Al. The instructor discusses the challenges in finding the optimal reaction coordinate and the importance of chemical short-range order in complex bimetallic alloys. Various methods for rare event sampling, such as transition path sampling and forward flux sampling, are explored. The role of water in host-guest interactions and the interplay of size, crystallinity, and chemical order in crystal nucleation are also discussed.