Time scale decomposition in complex reaction systems: A graph theoretic analysis

Udit Gupta, Seongmin Heo, Aditya Bhan, Prodromos Daoutidis

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

The formulation of a kinetic model for a complex reaction network typically yields reaction rates which vary over orders of magnitude. This results in time scale separation that makes the model inherently stiff. In this work, a graph-theoretic framework is developed for time scale decomposition of complex reaction networks to separate the slow and fast time scales, and to identify pseudo-species that evolve only in the slow time scale. The reaction network is represented using a directed bi-partite graph and cycles that correspond to closed walks are used to identify interactions between species participating in fast/equilibrated reactions. Subsequently, an algorithm which connects the cycles to form the pseudo-species is utilized to eliminate the fast rate terms. These pseudo-species are used to formulate reduced, non-stiff kinetic models of the reaction system. Two reaction systems are considered to show the efficacy of this framework in the context of thermochemical and biochemical processing.

Original languageEnglish (US)
Pages (from-to)170-181
Number of pages12
JournalComputers and Chemical Engineering
Volume95
DOIs
StatePublished - Dec 5 2016

Bibliographical note

Publisher Copyright:
© 2016 Elsevier Ltd

Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.

Keywords

  • Bi-partite graph
  • Graph theory
  • Lumping
  • Model reduction

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