Steepest-entropy-ascent nonequilibrium quantum thermodynamic framework to model chemical reaction rates at an atomistic level

Physical Review. E
Gian Paolo BerettaMichael R von Spakovsky

Abstract

The steepest entropy ascent (SEA) dynamical principle provides a general framework for modeling the dynamics of nonequilibrium (NE) phenomena at any level of description, including the atomistic one. It has recently been shown to provide a precise implementation and meaning to the maximum entropy production principle and to encompass many well-established theories of nonequilibrium thermodynamics into a single unifying geometrical framework. Its original formulation in the framework of quantum thermodynamics (QT) assumes the simplest and most natural Fisher-Rao metric to geometrize from a dynamical standpoint the manifold of density operators, which represent the thermodynamic NE states of the system. This simplest SEAQT formulation is used here to develop a general mathematical framework for modeling the NE time evolution of the quantum state of a chemically reactive mixture at an atomistic level. The method is illustrated for a simple two-reaction kinetic scheme of the overall reaction F+H_{2}⇔HF+F in an isolated tank of fixed volume. However, the general formalism is developed for a reactive system subject to multiple reaction mechanisms. To explicitly implement the SEAQT nonlinear law of evolution for the density operator, ...Continue Reading

References

Apr 1, 1983·Proceedings of the National Academy of Sciences of the United States of America·M Courbage, I Prigogine
Apr 12, 2006·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Gian Paolo Beretta
Nov 7, 2014·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Gian Paolo Beretta

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