On the application of betweenness centrality in chemical network analysis: Computational diagnostics and model reduction

Zhao, Peng; Nackman, Samuel M.; Law, Chung K.

doi:10.1016/j.combustflame.2015.05.011

Title: On the application of betweenness centrality in chemical network analysis: Computational diagnostics and model reduction

Journal Article · Tue Jun 02 00:00:00 EDT 2015 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2015.05.011· OSTI ID:1369842

Zhao, Peng ^[1]; Nackman, Samuel M. ^[1]; Law, Chung K. ^[2]

Princeton Univ., NJ (United States)
Princeton Univ., NJ (United States); Tsinghua Univ., Beijing (China)

Here, the concept of shortest path and betweenness centrality (BC) is introduced in combustion systems, with its application demonstrated in chemical network analysis and skeletal mechanism generation. After establishing the graphical representation of a chemical network for given pressure, temperature, and species concentrations, a metric BC is defined to rank the shortest paths passed by other nodes between the pair of source and target node, and as such captures the dominant indirect kinetic pathways between any pair of nodes in the network for computational diagnostics. As a result, the controlling pathways are retained by collecting the species with larger BC values. Such a notion then indicates that the index of importance of species could then be assigned based on their BC values to further guide skeletal mechanism generation. Unlike existing methods, the betweenness centrality approach takes into account of both the fluxes between species and their relative positioning within the chemical network. To demonstrate its potential utility to combustion studies, the approach was applied to the GRI-3.0, LLNL and USC-Mech II mechanisms to identify the important pathways in the chemical network at each local reaction state, and develop skeletal mechanisms from all reaction state samples in auto-ignition and perfectly stirred reactor (PSR) simulations. The performance of the BC ranking is compared to the methods of directed relation graph (DRG), DRG with error propagations (DRGEP) and sensitivity analysis (SA), and is shown to possess sufficient utility in producing skeletal mechanisms with good accuracy and flexibility for the cases studied.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Combustion Energy Frontier Research Center (CEFRC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001198; DESC0001198

OSTI ID:: 1369842

Alternate ID(s):: OSTI ID: 1246674

Journal Information:: Combustion and Flame, Vol. 162, Issue 8; Related Information: CEFRC partners with Princeton University (lead); Argonne National Laboratory; University of Connecticut; Cornell University; Massachusetts Institute of Technology; University of Minnesota; Sandia National Laboratories; University of Southern California; Stanford University; University of Wisconsin, Madison; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 19 works

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The geodesic-transversal problem Manuel, Paul; Brešar, Boštjan; Klavžar, Sandi arXiv https://doi.org/10.48550/arxiv.2101.08042	preprint	January 2021

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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Title: On the application of betweenness centrality in chemical network analysis: Computational diagnostics and model reduction

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