Regensburg 2019 – wissenschaftliches Programm
DY 51.5: Poster
Donnerstag, 4. April 2019, 15:00–18:00, Poster B2
Entropy Production in Non Equilibrium Steady State Systems — •Timon Wittenstein, Marius Bause, Kurt Kremer, and Tristan Bereau — Max Planck Institute for Polymer Research, Mainz, Germany
Entropy production is believed to contain structural information of non-equilibrium steady states. For further insight, the entropy production is calculated along an ensemble of stochastic off-equilibrium trajectories. By fixing start and end point, a localized entropy production for a transition between two states in conformational space is introduced. The trajectory based entropy production is compared to statistics based Markov State Model and a theory based value on a minimal two dimensional model. This quantity is a special case of the detailed fluctuation theorem by Crooks and extends detailed balance towards non-equilibrium steady states. Trajectory based calculation of local entropy production can be used for improved sampling in simulation or as a physics based constrained for Markov Sate Modeling.