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Extending Degree of Disequilibrium Analysis for Automatic Selection of Kinetic Constraints in the Rate-Controlled Constrained-Equilibrium Method

[+] Author Affiliations
Fatemeh Hadi, Ehsan Sarfaraz

Tennessee State University, Nashville, TN

Vreg Yousefian

Independent Author, Carlisle, MA

Gian Paolo Beretta

Università di Brescia, Brescia, Italy

Paper No. IMECE2018-86509, pp. V06BT08A005; 10 pages
  • ASME 2018 International Mechanical Engineering Congress and Exposition
  • Volume 6B: Energy
  • Pittsburgh, Pennsylvania, USA, November 9–15, 2018
  • Conference Sponsors: ASME
  • ISBN: 978-0-7918-5208-8
  • Copyright © 2018 by ASME


The Rate-Controlled Constrained-Equilibrium (RCCE) is a model reduction scheme for chemical kinetics. It describes the evolution of a complex chemical system with acceptable accuracy with a number of rate controlling constraints on the associated constrained-equilibrium states of the system, much lower than the number of species in the underlying Detailed Kinetic Model (DKM). Successful approximation of the constrained-equilibrium states requires accurate identification of the constraints. One promising procedure is the fully automatable Approximate Singular Value Decomposition of the Actual Degrees of Disequilibrium (ASVDADD) method that is capable of identifying the best constraints for a given range of thermodynamic conditions and a required level of approximation. ASVDADD is based on simple algebraic analysis of the results of the underlying DKM simulation and is focused on the behavior of the degrees of disequilibrium (DoD) of the individual chemical reactions. In this paper, we propose a method, as part of our work-in-progress efforts, that could expand the applicability of the derived constraints. This method involves running DKM calculations for a wider range of initial conditions, appending the results of all these cases one after the other after normalizing, and finally running the ASVDADD method to get a set of ‘universal’ constraints applicable within that range of conditions. The effectiveness and robustness of the derived constraints is examined in hydrogen/oxygen ignition delay simulations and the results are compared with those obtained from DKM. The proof-of-concept results demonstrate the potential of the method for finding ‘universal’ constraints.

Copyright © 2018 by ASME



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