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- Title
A Framework of Nonequilibrium Statistical Mechanics. II. Coarse-Graining.
- Authors
Montefusco, Alberto; Peletier, Mark A.; Öttinger, Hans Christian
- Abstract
For a given thermodynamic system, and a given choice of coarse-grained state variables, the knowledge of a force-flux constitutive law is the basis for any nonequilibrium modeling. In the first paper of this series we established how, by a generalization of the classical fluctuation-dissipation theorem (FDT), the structure of a constitutive law is directly related to the distribution of the fluctuations of the state variables. When these fluctuations can be expressed in terms of diffusion processes, one may use Green–Kubo-type coarse-graining schemes to find the constitutive laws. In this paper we propose a coarse-graining method that is valid when the fluctuations are described by means of general Markov processes, which include diffusions as a special case. We prove the success of the method by numerically computing the constitutive law for a simple chemical reaction A ⇄ B A\rightleftarrows B. Furthermore, we show that, for such a system, one cannot find a consistent constitutive law by any Green–Kubo-like scheme.
- Subjects
NONEQUILIBRIUM statistical mechanics; FLUCTUATION-dissipation relationships (Physics); MARKOV processes; DIFFUSION processes; STATISTICAL mechanics; CHEMICAL reactions
- Publication
Journal of Non-Equilibrium Thermodynamics, 2021, Vol 46, Issue 1, p15
- ISSN
0340-0204
- Publication type
Article
- DOI
10.1515/jnet-2020-0069