On-the-fly reduction of kinetic mechanisms using element flux analysis

Kaiyuan He, Ioannis P. Androulakis, Marianthi G. Ierapetritou

Research output: Contribution to journalArticlepeer-review

46 Scopus citations

Abstract

A systematic approach for on-the-fly mechanism reduction is proposed in this paper. The approach consists of element flux analysis and dynamic generation of reduced mechanisms during reactive flow computation. At each time step of the computation, a reduced mechanism is generated based on local conditions and no previous information or analysis is necessary. The approach is demonstrated in a plug-flow reactor (PFR) model and a pairwise mixing stirred reactor (PMSR) model. A detailed n-pentane oxidation mechanism with 385 species and 1895 elementary reactions and a primary reference fuel (PRF) mechanism with 1034 species and 4236 reactions are used to illustrate the proposed approach. Auto-ignition delay, temperature, and species composition profile predicted by the on-the-fly reduction scheme agree with the detailed simulation and experimental results over a wide range of temperatures and equivalence ratios.

Original languageEnglish (US)
Pages (from-to)1173-1184
Number of pages12
JournalChemical Engineering Science
Volume65
Issue number3
DOIs
StatePublished - Jan 1 2010

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering

Keywords

  • Combustion
  • Dynamic simulation
  • Element flux analysis
  • Fuel
  • Model reduction
  • On-the-fly reduction

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