Modeling of chemical reaction systems with detailed balance using gradient structures
- Maas, Jan
- Mielke, Alexander
2010 Mathematics Subject Classification
- 34E13 35Q84 37L45 60J28
- Reaction-rate equation, chemical master equation, Fokker-Planck equation, chemical Langevin dynamics, detailed-balance condition, relative entropy, dissipation potentials, gradient structures, many-particle limit
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 Γ-convergence of gradient flows. Moreover, we use the gradient structures to derive hybrid models for coupling different modeling levels.
- J. Statist. Phys., 181 (2020), pp. 2257--2303, DOI 10.1007/s10955-020-02663-4 .