English

Modeling of chemical reaction systems with detailed balance using gradient structures

Analysis of PDEs 2020-12-02 v1 Classical Analysis and ODEs Probability

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 Γ\Gamma-convergence of gradient flows. Moreover, we use the gradient structures to derive hybrid models for coupling different modeling levels.

Keywords

Cite

@article{arxiv.2004.02831,
  title  = {Modeling of chemical reaction systems with detailed balance using gradient structures},
  author = {Jan Maas and Alexander Mielke},
  journal= {arXiv preprint arXiv:2004.02831},
  year   = {2020}
}

Comments

48 pages