Exploring the mechanism and kinetics of nucleation processes with computer simulations: from crystallization to cavitation
Date:
Friday, May 13, 2022 14:00 - 15:30
Speaker:
Christoph Dellago
Location:
Mondi Seminar Room 2, Central Building
Host:
Bingqing Cheng
Contact:
LAZIC Aleksandra
Exploring the mechanism and kinetics of nucleation processes with computer simulations: from crystallization to cavitation
Christoph Dellago
Faculty of Physics
University of Vienna
Vienna, Austria
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 crystallization, bulk melting and cavitation as illustrative examples.