Divide-and-conquer approaches to simulate the thermodynamics and kinetics of phase transitions.
Fernando Escobedo (CB&E, Cornell)
Elucidating the molecular mechanisms by which soft materials transition between stable or metastable states is of fundamental interest for the engineering of new materials. Molecular simulation methods that partition the full range of the transition reaction coordinate into small chunks have been widely used to simulate free energies and kinetic rates. A class of methods that combines significant simplicity and efficiency are based on the so-called “Forward Flux Sampling” (FFS) method which basically “ratchets” partial trajectories through a series of interfaces and can be used to not only obtain transitional pathways and rates but also the transition state ensemble, optimized reaction coordinates, and free-energies. Connections will also be pointed out among FFS and other methods like “Boxed” molecular dynamics. Applications to bubble nucleation, surface wetting transition, and a disorder-to-order transition in colloids will be briefly reviewed.