Exploring the Mechanism and Kineticsn of Nucleation Processes: From Crystallization to Cavitation

Computer simulations of first order phase transitions occurring via nucleation and growth
are demanding for several distinct but related reasons. Particularly close to coexistence,
the free energy barrier separating the metastable from the stable phase can be high,
leading to nucleation times that vastly exceed the time scales accessible to molecular
dynamics simulations. Other difficulties arising in the simulation of nucleation processes
consist in detecting local structures characteristic for the stable and metastable phases
and in identifying the degrees of freedom that capture the essential physics of the transition
mechanism. In this talk, I will discuss simulation approaches to address these problems,
using the crystallization of supercooled liquids and cavitation of water under tension
as illustrative examples.