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Journal of Non-Equilibrium Thermodynamics

Founded by Keller, Jürgen U.

Editor-in-Chief: Hoffmann, Karl Heinz

Managing Editor: Prehl, Janett / Paul, Raphael

Ed. by Michaelides, Efstathios E. / Rubi, J. Miguel

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Volume 41, Issue 4


A Study of Interactions between Mixing and Chemical Reaction Using the Rate-Controlled Constrained-Equilibrium Method

Fatemeh Hadi
  • Corresponding author
  • Department of Mechanical and Industrial Engineering, Northeastern University, Boston, MA 02115, USA
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/ Mohammad Janbozorgi
  • Department of Aerospace and Mechanical Engineering, University of Southern California, Los Angeles, CA 90089, USA
  • Current Affiliation: Terrajoule Corporation, Redwood City, CA 94063, USA
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/ M. Reza H. Sheikhi
  • Department of Mechanical and Industrial Engineering, Northeastern University, Boston, MA 02115, USA
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/ Hameed Metghalchi
  • Department of Mechanical and Industrial Engineering, Northeastern University, Boston, MA 02115, USA
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Published Online: 2016-02-13 | DOI: https://doi.org/10.1515/jnet-2015-0052


The rate-controlled constrained-equilibrium (RCCE) method is employed to study the interactions between mixing and chemical reaction. Considering that mixing can influence the RCCE state, the key objective is to assess the accuracy and numerical performance of the method in simulations involving both reaction and mixing. The RCCE formulation includes rate equations for constraint potentials, density and temperature, which allows taking account of mixing alongside chemical reaction without splitting. The RCCE is a dimension reduction method for chemical kinetics based on thermodynamics laws. It describes the time evolution of reacting systems using a series of constrained-equilibrium states determined by RCCE constraints. The full chemical composition at each state is obtained by maximizing the entropy subject to the instantaneous values of the constraints. The RCCE is applied to a spatially homogeneous constant pressure partially stirred reactor (PaSR) involving methane combustion in oxygen. Simulations are carried out over a wide range of initial temperatures and equivalence ratios. The chemical kinetics, comprised of 29 species and 133 reaction steps, is represented by 12 RCCE constraints. The RCCE predictions are compared with those obtained by direct integration of the same kinetics, termed detailed kinetics model (DKM). The RCCE shows accurate prediction of combustion in PaSR with different mixing intensities. The method also demonstrates reduced numerical stiffness and overall computational cost compared to DKM.

Keywords: rate-controlled constrained-equilibrium (RCCE); chemical kinetics dimension reduction; mixing and reaction interactions; computational efficiency; partially stirred reactor; methane–oxygen combustion


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About the article

Received: 2015-08-11

Revised: 2015-12-01

Accepted: 2016-01-07

Published Online: 2016-02-13

Published in Print: 2016-10-01

Funding: This publication was made possible by NPRP grant no. NPRP 7-252-2-113 from the Qatar National Research Fund (a member of Qatar Foundation). The statements made herein are solely the responsibility of the authors.

Citation Information: Journal of Non-Equilibrium Thermodynamics, Volume 41, Issue 4, Pages 257–278, ISSN (Online) 1437-4358, ISSN (Print) 0340-0204, DOI: https://doi.org/10.1515/jnet-2015-0052.

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