Symmetries and Geometrical Properties of Dynamical Fluctuations in Molecular Dynamics

Robert Jack, Marcus Kaiser, Johannes Zimmer

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2 Citations (Scopus)
25 Downloads (Pure)

Abstract

We describe some general results that constrain the dynamical fluctuations that can occur in non-equilibrium steady states, with a focus on molecular dynamics. That is, we consider Hamiltonian systems, coupled to external heat baths, and driven out of equilibrium by non-conservative forces. We focus on the probabilities of rare events (large deviations). First, we discuss a PT (parity-time) symmetry that appears in ensembles of trajectories where a current is constrained to have a large (non-typical) value. We analyse the heat flow in such ensembles, and compare it with non-equilibrium steady states. Second, we consider pathwise large deviations that are defined by considering many copies of a system. We show how the probability currents in such systems can be decomposed into orthogonal contributions that are related to convergence to equilibrium and to dissipation. We discuss the implications of these results for modelling non-equilibrium steady states.
Original languageEnglish
Pages (from-to)562 - 562
Number of pages1
JournalEntropy
Volume19
Issue number10
DOIs
Publication statusPublished - 22 Oct 2017

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molecular dynamics
symmetry
nonconservative forces
deviation
heat transmission
baths
parity
dissipation
trajectories
heat

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Symmetries and Geometrical Properties of Dynamical Fluctuations in Molecular Dynamics. / Jack, Robert; Kaiser, Marcus; Zimmer, Johannes.

In: Entropy, Vol. 19, No. 10, 22.10.2017, p. 562 - 562.

Research output: Contribution to journalArticle

Jack, Robert ; Kaiser, Marcus ; Zimmer, Johannes. / Symmetries and Geometrical Properties of Dynamical Fluctuations in Molecular Dynamics. In: Entropy. 2017 ; Vol. 19, No. 10. pp. 562 - 562.
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