Modeling of chemical reaction systems with detailed balance using gradient structures

DOI10.1007/S10955-020-02663-4zbMATH Open1462.80011arXiv2004.02831OpenAlexW3015104303WikidataQ103836895 ScholiaQ103836895MaRDI QIDQ2659345FDOQ2659345

Authors: Jan Maas, Alexander Mielke 

Publication date: 26 March 2021

Published in: Journal of Statistical Physics (Search for Journal in Brave)

Abstract: We consider various modeling levels for spatially homogeneous chemical reaction systems, namely the chemical master equation, the chemical Langevin dynamics, and the reaction-rate equation. Throughout we restrict our study to the case where the microscopic system satisfies the detailed-balance condition. The latter allows us to enrich the systems with a gradient structure, i.e. the evolution is given by a gradient-flow equation. We present the arising links between the associated gradient structures that are driven by the relative entropy of the detailed-balance steady state. The limit of large volumes is studied in the sense of evolutionary $Gamma$-convergence of gradient flows. Moreover, we use the gradient structures to derive hybrid models for coupling different modeling levels.

Full work available at URL: https://arxiv.org/abs/2004.02831

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zbMATH Keywords

gradient flowhybrid modelsdetailed balancechemical master equationreaction-rate equation

Mathematics Subject Classification ID

Methods involving semicontinuity and convergence; relaxation (49J45) Continuous-time Markov processes on discrete state spaces (60J27) Chemically reacting flows (80A32) Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31)

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Cited In (16)

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• Non-equilibrium steady states as saddle points and EDP-convergence for slow-fast gradient systems
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• Generalized gradient structures for measure-valued population dynamics and their large-population limit
• Precision and sensitivity in detailed-balance reaction networks
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• Large Deviation Principle and Thermodynamic Limit of Chemical Master Equation via Nonlinear Semigroup
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• GENERIC framework for reactive fluid flows
• EDP-convergence for nonlinear fast-slow reaction systems with detailed balance
• Coarse-graining via EDP-convergence for linear fast-slow reaction systems
• GENERIC for dissipative solids with bulk-interface interaction
• Cosh gradient systems and tilting

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