Regensburg 2019 – scientific programme

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DY: Fachverband Dynamik und Statistische Physik

DY 36: Condensed-matter simulations augmented by advanced statistical methodologies (joint session DY/CPP)

DY 36.9: Talk

Wednesday, April 3, 2019, 17:30–17:45, H20

Reweighting Dynamics of Nonequilibrium Steady States — •Marius Bause, Timon Wittenstein, Kurt Kremer, and Tristan Bereau — Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz

Markov State Models(MSM) are a discrete representation of the kinetics of a given system constructed by coarse-graining microtrajectories. While frequently applied to equilibrium systems, a protocol for non-equilibrium steady state systems (NESS) has not been developed due to loss of dynamic properties like detailed balance. We propose to apply the principle of Maximum Caliber by Jayne's, postulating that the distribution of paths is given by the maximal path entropy. The markovian assumption alleviates the combinatorial explosion of microtrajetories. The entropy production between states is chosen for a physical constraint and defines the NESS ensemble. By choosing a reference system for a prior, reweighting between ensembles becomes possible. The entropy productions become the defining elements of the ensemble. The method is tested on a minimal model under non-conservative forces.