A betweenness centrality method for chemical network analysis and mechanism reduction

Peng Zhao, Samuel M. Nackman, Tianfeng Lu, Chung King Law

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

A new method based on the concept of betweenness centrality was developed for chemical network analysis and skeletal reduction. After establishing the graphical representation of a chemical network, the betweenness centrality is defined to rank species for removal. It then shows that such a definition takes into account of the fluxes between species as well as their positioning within a chemical network, which are not fully considered by existing methods. Autoignition using GRI 3.0 detailed mechanism of methane oxidation is then used to demonstrate the concept as well as the reduction procedure. The index of importance based on the betweenness centrality is calculated to show the controlling chemistry. Skeletal mechanisms of different sizes based on such an index with further optimization are constructed for each case. Based on the retention frequency of each species in all cases, a global skeletal mechanism is eventually constructed and validated for autoignition, perfectly stirred reactors and laminar flames in a large parameter range of pressure from 0.1 to 30 atm, temperature from 1000 to 1600K, and equivalence ratio from 0.5 to 1.5, showing satisfactory performance.

Original languageEnglish (US)
Title of host publicationFall Technical Meeting of the Eastern States Section of the Combustion Institute 2013
PublisherCombustion Institute
Pages292-297
Number of pages6
ISBN (Electronic)9781629937199
StatePublished - Jan 1 2013
EventFall Technical Meeting of the Eastern States Section of the Combustion Institute 2013 - Clemson, United States
Duration: Oct 13 2013Oct 16 2013

Publication series

NameFall Technical Meeting of the Eastern States Section of the Combustion Institute 2013

Other

OtherFall Technical Meeting of the Eastern States Section of the Combustion Institute 2013
CountryUnited States
CityClemson
Period10/13/1310/16/13

All Science Journal Classification (ASJC) codes

  • Mechanical Engineering
  • Chemical Engineering(all)
  • Physical and Theoretical Chemistry

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  • Cite this

    Zhao, P., Nackman, S. M., Lu, T., & Law, C. K. (2013). A betweenness centrality method for chemical network analysis and mechanism reduction. In Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2013 (pp. 292-297). (Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2013). Combustion Institute.