A framework of nonequilibrium statistical mechanics. II. Coarse-graining

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 $A\rightleftarrows B$. Furthermore, we show that one cannot find a consistent constitutive law by any Green-Kubo-like scheme.

arXiv commentThis paper and its precursor (I) replace the previous paper arXiv:1809.07253. Now the content and the presentation style are more targeted to physicists, with particular emphasis on the applications to specific physical systems. The theoretical and the practical aspects have been separated from each other in the two papers

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• Comparative Analysis of Fluctuations in Viscoelastic Stress: A Comparison of the Temporary Network and Dumbbell models
• Non-equilibrium Onsager-Machlup theory
• Excess and loss of entropy production for different levels of coarse-graining