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Microscopic reweighting for nonequilibrium steady-state dynamics.
Phys Rev E 2019; 100(6-1):060103PR

Abstract

Computer simulations generate trajectories at a single, well-defined thermodynamic state point. Statistical reweighting offers the means to reweight static and dynamical properties to different equilibrium state points by means of analytic relations. We extend these ideas to nonequilibrium steady states by relying on a maximum path entropy formalism subject to physical constraints. Stochastic thermodynamics analytically relates the forward and backward probabilities of any pathway through the external nonconservative force, enabling reweighting both in and out of equilibrium. We avoid the combinatorial explosion of microtrajectories by systematically constructing pathways through Markovian transitions. We further identify a quantity that is invariant to dynamical reweighting, analogous to the density of states in equilibrium reweighting.

Authors+Show Affiliations

Max Planck Institute for Polymer Research, 55128 Mainz, Germany.Max Planck Institute for Polymer Research, 55128 Mainz, Germany.Max Planck Institute for Polymer Research, 55128 Mainz, Germany.Max Planck Institute for Polymer Research, 55128 Mainz, Germany.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

31962494

Citation

Bause, Marius, et al. "Microscopic Reweighting for Nonequilibrium Steady-state Dynamics." Physical Review. E, vol. 100, no. 6-1, 2019, p. 060103.
Bause M, Wittenstein T, Kremer K, et al. Microscopic reweighting for nonequilibrium steady-state dynamics. Phys Rev E. 2019;100(6-1):060103.
Bause, M., Wittenstein, T., Kremer, K., & Bereau, T. (2019). Microscopic reweighting for nonequilibrium steady-state dynamics. Physical Review. E, 100(6-1), p. 060103. doi:10.1103/PhysRevE.100.060103.
Bause M, et al. Microscopic Reweighting for Nonequilibrium Steady-state Dynamics. Phys Rev E. 2019;100(6-1):060103. PubMed PMID: 31962494.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Microscopic reweighting for nonequilibrium steady-state dynamics. AU - Bause,Marius, AU - Wittenstein,Timon, AU - Kremer,Kurt, AU - Bereau,Tristan, PY - 2019/07/10/received PY - 2020/1/23/entrez PY - 2020/1/23/pubmed PY - 2020/1/23/medline SP - 060103 EP - 060103 JF - Physical review. E JO - Phys Rev E VL - 100 IS - 6-1 N2 - Computer simulations generate trajectories at a single, well-defined thermodynamic state point. Statistical reweighting offers the means to reweight static and dynamical properties to different equilibrium state points by means of analytic relations. We extend these ideas to nonequilibrium steady states by relying on a maximum path entropy formalism subject to physical constraints. Stochastic thermodynamics analytically relates the forward and backward probabilities of any pathway through the external nonconservative force, enabling reweighting both in and out of equilibrium. We avoid the combinatorial explosion of microtrajectories by systematically constructing pathways through Markovian transitions. We further identify a quantity that is invariant to dynamical reweighting, analogous to the density of states in equilibrium reweighting. SN - 2470-0053 UR - https://www.unboundmedicine.com/medline/citation/31962494/Microscopic_reweighting_for_nonequilibrium_steady-state_dynamics DB - PRIME DP - Unbound Medicine ER -
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