Mathematical formalism of nonequilibrium thermodynamics for nonlinear chemical reaction systems with general rate law

DOI10.1007/S10955-016-1678-6zbMATH Open1364.82047arXiv1604.07115OpenAlexW3102754901MaRDI QIDQ2396576FDOQ2396576

Hong Qian, Hao Ge

Publication date: 8 June 2017

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

Abstract: This paper studies a mathematical formalism of nonequilibrium thermodynamics for chemical reaction models with $N$ species, $M$ reactions, and general rate law. We establish a mathematical basis for J. W. Gibbs' macroscopic chemical thermodynamics under G. N. Lewis' kinetic law of entire equilibrium (detailed balance in nonlinear chemistry kinetics). In doing so, the equilibrium thermodynamics is then naturally generalized to nonequilibrium settings without detailed balance. The kinetic models are represented by a Markovian jumping process. A generalized macroscopic chemical free energy function and its associated balance equation with nonnegative source and sink are the major discoveries. The proof is based on the large deviation principle of this type of Markov processes. A general fluctuation dissipation theorem for stochastic reaction kinetics is also proved. The mathematical theory illustrates how a novel macroscopic dynamic law can emerges from the mesoscopic kinetics in a multi-scale system.

Full work available at URL: https://arxiv.org/abs/1604.07115

zbMATH Keywords

large deviation principlechemical reaction modelsstochastic thermodynamics

Mathematics Subject Classification ID

Large deviations (60F10) Chemically reacting flows (80A32) Irreversible thermodynamics, including Onsager-Machlup theory (82C35)

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Cited In (13)

• Time-irreversibility test for random-length time series: the matching-time approach applied to DNA
• On non-ideal chemical-reaction networks and phase separation
• Revisit of macroscopic dynamics for some non-equilibrium chemical reactions from a Hamiltonian viewpoint
• The statistical foundation of entropy in extended irreversible thermodynamics
• A structure-preserving, operator splitting scheme for reaction-diffusion equations with detailed balance
• The Markov process admits a consistent steady-state thermodynamic formalism
• Large Deviation Principle and Thermodynamic Limit of Chemical Master Equation via Nonlinear Semigroup
• Results on stochastic reaction networks with non-mass action kinetics
• Non-additive large deviation function for the particle densities of driven systems in contact
• Moderate deviations of density-dependent Markov chains
• Mathematical representation of Clausius' and Kelvin's statements of the second law and irreversibility
• Dynamical phase transitions for the activity biased Ising model in a magnetic field
• Noise induced escape from stable invariant tori

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