Atomistic-level non-equilibrium model for chemically reactive systems based on steepest-entropy-ascent quantum thermodynamics

Li, G. , Al-Abbasi, O. and von Spakovsky, M. R. (2014) Atomistic-level non-equilibrium model for chemically reactive systems based on steepest-entropy-ascent quantum thermodynamics. Journal of Physics: Conference Series, 538, 012013. (doi: 10.1088/1742-6596/538/1/012013)

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This paper outlines an atomistic-level framework for modeling the non-equilibrium behavior of chemically reactive systems. The framework called steepest- entropy-ascent quantum thermodynamics (SEA-QT) is based on the paradigm of intrinsic quantum thermodynamic (IQT), which is a theory that unifies quantum mechanics and thermodynamics into a single discipline with wide applications to the study of non-equilibrium phenomena at the atomistic level. SEA-QT is a novel approach for describing the state of chemically reactive systems as well as the kinetic and dynamic features of the reaction process without any assumptions of near-equilibrium states or weak-interactions with a reservoir or bath. Entropy generation is the basis of the dissipation which takes place internal to the system and is, thus, the driving force of the chemical reaction(s). The SEA-QT non-equilibrium model is able to provide detailed information during the reaction process, providing a picture of the changes occurring in key thermodynamic properties (e.g., the instantaneous species concentrations, entropy and entropy generation, reaction coordinate, chemical affinities, reaction rate, etc). As an illustration, the SEA-QT framework is applied to an atomistic-level chemically reactive system governed by the reaction mechanism F + H2 ↔ FH + H.

Item Type:Articles
Additional Information:Funding for this research was provided by the U.S. Office of Naval Research under ONR grant N00014-11-1-0266.
Glasgow Author(s) Enlighten ID:Li, Dr Guanchen
Authors: Li, G., Al-Abbasi, O., and von Spakovsky, M. R.
College/School:College of Science and Engineering > School of Engineering > Systems Power and Energy
Journal Name:Journal of Physics: Conference Series
Publisher:IOP Publishing
ISSN (Online):1742-6596
Published Online:01 January 2014
Copyright Holders:Copyright © The Author(s) 2014
First Published:First published in Journal of Physics: Conference Series 538: 012013
Publisher Policy:Reproduced under a Creative Commons licence

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