Modeling of reactive events

24 April 2014
Professor Eric Van den Eijnden
Dynamics in nature often proceed in the form of reactive events, aka activated processes. The system under study spends very long periods of time in various metastable states; only very rarely does it transition from one such state to another. Understanding the dynamics of such events requires us to study the ensemble of transition paths between the different metastable states. Transition path theory (TPT) is a general mathematical framework developed for this purpose. It is also the foundation for developing modern numerical algorithms such as the string method for finding the transition pathways or milestoning to calculate the reaction rate, and it can also be used in the context of Markov State Models (MSMs). In this talk, I will review the basic ingredients of the transition path theory and discuss connections with transition state theory (TST) as well as approaches to metastability based on potential theory and large deviation theory. I will also discuss how the string method arises in order to find approximate solutions in the framework of the transition path theory, the connections between milestoning and TPT, and the way the theory help building MSMs. The concepts and methods will be illustrated using examples from molecular dynamics, material science and atmosphere/ocean sciences.
  • Computational Mathematics and Applications Seminar