Regensburg 2016 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 42: Focus: Multiscale Simulations for Soft Matter: The Challenge of Dynamics (joint session CPP/DY, organized by CPP)

CPP 42.6: Vortrag

Mittwoch, 9. März 2016, 16:45–17:00, H51

Cycle representatives for the coarse-graining of systems driven into a non-equilibrium steady state — •Fabian Knoch and Thomas Speck — Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudingerweg 7-9, 55128 Mainz, Germany

A major current challenge in statistical mechanics poses the systematic construction of coarse-grained Markov State Models [1] that are dynamically consistent, and, moreover, might be used for systems driven out of thermal equilibrium. Here we present a novel prescription that extends the Markov state modeling approach to driven systems violating detailed-balance [2]. In more detail, we decompose a given Markov State Model in cycles and introduce the concept of cycle representatives, which stand for many cycles that share similar properties. The coarse-graining involves the renormalization of transition rates that preserves the entropy production of the original Markov State Model. We illustrate our new methodology by an intuitive example: A particle trapped in a 2-dimensional double well potential and driven by a non-conservative force.

[1] Prinz, J.-H., Wu, H., Sarich, M., Keller, B., Senne, M., Held, M., Chodera, J. D., Schütte, C. and Noe, F. Markov models of molecular kinetics: Generation and validation. JCP 134(17), 2011

[2] Knoch, F. and Speck, T. Cycle representatives for the coarse-graining of systems driven into a non-equilibrium steady state. New Journal of Physics 17(11), 2015