Information Thermodynamics of Transition Paths

In this chapter, an alternative perspective of transition-path theory (which describes reactive events) is developed that unites it with stochastic thermodynamics to describe flows of entropy, energy, and information during the reaction. The main result is a quantification of the irreversibility of system dynamics while a reaction occurs, with parallel definitions of an entropy production rate and mutual information flow for transition-path dynamics. These provide a thermodynamic measure of the relevance of a particular degree of freedom to the reaction, yielding an optimization criterion for selecting collective variables that describe a reaction. (Material in this chapter also appears in Louwerse and Sivak (Phys Rev Lett 128:170602, 2022).)