Publication Date

1-1-2023

Document Type

Article

Publication Title

Physical Review E

Volume

107

Issue

1

DOI

10.1103/PhysRevE.107.014106

Abstract

Traditional stochastic modeling of reactive systems limits the domain of applicability of the associated path thermodynamics to systems involving a single elementary reaction at the origin of each observed change in composition. An alternative stochastic modeling has recently been proposed to overcome this limitation. These two ways of modeling reactive systems are in principle incompatible. The question thus arises about choosing the appropriate type of modeling to be used in practical situations. In the absence of sufficiently accurate experimental results, one way to address this issue is through the microscopic simulation of reactive fluids, usually based on hard-sphere dynamics in the Boltzmann limit. In this paper, we show that results obtained through such simulations unambiguously confirm the predictions of traditional stochastic modeling, invalidating a recently proposed alternative.

Funding Number

DE-AC02-05CH11231

Funding Sponsor

U.S. Department of Energy

Comments

This article originally appeared in Physical Review E, volume 107, issue 1, 2023, published by the American Physical Society. ©2023 American Physical Society. The article can also be found online at this link.

Department

Physics and Astronomy

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