TY - JOUR
T1 - On the application of betweenness centrality in chemical network analysis
T2 - Computational diagnostics and model reduction
AU - Zhao, Peng
AU - Nackman, Samuel M.
AU - Law, Chung K.
N1 - Funding Information:
This work was supported by the Combustion Energy Frontier Research Center, an Energy Frontier Research Center funded by the US Department of Energy, Office of Basic Energy Sciences under Award Number DESC0001198 . The authors sincerely thank Professor Tianfeng Lu of the University of Connecticut for helpful discussions.
Publisher Copyright:
© 2015 The Combustion Institute.
PY - 2015/8/1
Y1 - 2015/8/1
N2 - In this work, 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. Consequently, 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.
AB - In this work, 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. Consequently, 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.
KW - Betweenness centrality (BC)
KW - Chemical reaction network
KW - Computational diagnostics
KW - Mechanism reduction
KW - Shortest path
KW - Species ranking
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U2 - 10.1016/j.combustflame.2015.05.011
DO - 10.1016/j.combustflame.2015.05.011
M3 - Article
AN - SCOPUS:84937870171
SN - 0010-2180
VL - 162
SP - 2991
EP - 2998
JO - Combustion and Flame
JF - Combustion and Flame
IS - 8
ER -