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Modeling of Chemical Reaction Systems with Detailed Balance Using Gradient Structures
2020, Maas, Jan, Mielke, Alexander
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.
Relating a Rate-Independent System and a Gradient System for the Case of One-Homogeneous Potentials
2021, Mielke, Alexander
We consider a non-negative and one-homogeneous energy functional J on a Hilbert space. The paper provides an exact relation between the solutions of the associated gradient-flow equations and the energetic solutions generated via the rate-independent system given in terms of the time-dependent functional E(t,u)=tJ(u) and the norm as a dissipation distance. The relation between the two flows is given via a solution-dependent reparametrization of time that can be guessed from the homogeneities of energy and dissipations in the two equations. We provide several examples including the total-variation flow and show that equivalence of the two systems through a solution dependent reparametrization of the time. Making the relation mathematically rigorous includes a careful analysis of the jumps in energetic solutions which correspond to constant-speed intervals for the solutions of the gradient-flow equation. As a major result we obtain a non-trivial existence and uniqueness result for the energetic rate-independent system.