A global pathway selection algorithm for the reduction of detailed chemical kinetic mechanisms

Xiang Gao, Suo Yang, Wenting Sun

Research output: Contribution to journalArticlepeer-review

39 Scopus citations

Abstract

A Global Pathway Selection (GPS) algorithm for the reduction of detailed kinetic mechanisms is proposed and validated. The approach consists of (1) the construction of element flux graphs for each considered element from the simulation data obtained using detailed chemical mechanisms, (2) the selection of important species that act as hubs that transfer significant element flux, and (3) the subsequent identification of the global pathway for each hub species by searching a certain number of shortest paths with the constructed element flux graphs from the initial reactants to the final products through the considered hub species. The skeletal mechanism is then obtained by removing the species and reactions that are not important to any identified global pathways. Validations are performed to generate skeletal mechanisms for the combustion of two fuels: n-dodecane, and the mixture of toluene, iso-octane, and n-heptane. For both cases, a series of mechanisms are generated using GPS, and the maximum error of ignition delays is similar or smaller comparing to the skeletal mechanisms generated using Path Flux Analysis method (Sun et al., 2010) with similar number of species. GPS is further compared with two methods using sensitivity analysis, which is usually effective but time consuming. By comparing simulation results of ignition delay, perfect stirred reactor (PSR) temperature, and laminar flame speed over a wide range of operating conditions, it is observed that a 35-species skeletal mechanism generated by GPS for n-dodecane shows similar overall accuracy compared with the 31-species skeletal mechanism obtained by Direct Relation Graph Aided Sensitivity Analysis (Vie et al., 2015). Further validation is conducted for the combustion of the mixture of toluene, n-heptane and iso-octane. A 276-species mechanism generated using DRG with error propagation followed by sensitivity analysis and reaction elimination (Niemeyer et al., 2014) shows larger errors for PSR temperature and ignition delay with fuel composition different from the raw database. However these errors can be reduced significantly if GPS-generated mechanism of similar size is tested.

Original languageEnglish (US)
Pages (from-to)238-247
Number of pages10
JournalCombustion and Flame
Volume167
DOIs
StatePublished - May 1 2016
Externally publishedYes

Bibliographical note

Funding Information:
This work was funded by the US Federal Aviation Administration (FAA) Office of Environment and Energy as a part of ASCENT Project 28a under FAA Award Number: 13-C-AJFE-GIT-009 , and by NASA (Grant NNX15AU96A ). Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the FAA or other ASCENT Sponsors. The author would like to thank Dr. Niemeyer (Oregon State University) and Dr. Tianfeng Lu (University of Connecticut) for sharing the skeletal mechanisms generated in their work, and insightful comments/suggestions from reviewers.

Publisher Copyright:
© 2016 The Combustion Institute.

Keywords

  • Element path flux
  • Global path selection
  • Shortest path
  • Skeletal mechanism

Fingerprint

Dive into the research topics of 'A global pathway selection algorithm for the reduction of detailed chemical kinetic mechanisms'. Together they form a unique fingerprint.

Cite this