I³MS - Dellago Seminar
Prof. Dr. Christoph Dellago - Challenges in the Simulation of Nucleation Processes: From Transition Pathways to Reaction Coordinates
Faculty of Physics, University of Vienna
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 how these problems can be addressed using transitions path sampling, neural networks, and likelihood optimization, respectively, and illustrate these approaches with several examples ranging from freezing and cavitation to structural phase transitions.