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Spectral Quasi-Equilibrium Manifold for Chemical Kinetics

The Spectral Quasi-Equilibrium Manifold (SQEM) method is a model reduction technique for chemical kinetics based on entropy maximization under constraints built by the slowest eigenvectors at equilibrium. The method is revisited here and discussed and validated through the Michaelis–Menten kinetic scheme, and the quality of the reduction is related to the temporal evolution and the gap between eigenvalues. SQEM is then applied to detailed reaction mechanisms for the homogeneous combustion of hydrogen, syngas, and methane mixtures with air in adiabatic constant pressure reactors. The system states computed using SQEM are compared with those obtained by direct integration of the detailed mechanism, and good agreement between the reduced and the detailed descriptions is demonstrated. The SQEM reduced model of hydrogen/air combustion is also compared with another similar technique, the Rate-Controlled Constrained-Equilibrium (RCCE). For the same number of representative variables, SQEM is found to provide a m...

Authors:   Mahdi Kooshkbaghi; Christos E. Frouzakis; Konstantinos Boulouchos; Iliya V. Karlin
Journal:   Journal of Physical Chemistry A
Year:   2016
DOI:   10.1021/acs.jpca.6b01709
Publication date:   05-May-2016
Facts, background information, dossiers
  • evolution
  • entropy
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