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

Abstract

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 stirredmore »« less

Authors:

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)

Publication Date:: Tue Jun 02 00:00:00 EDT 2015

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

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

OSTI Identifier:: 1369842

Alternate Identifier(s):: OSTI ID: 1246674

Grant/Contract Number:: SC0001198; DESC0001198

Resource Type:: Accepted Manuscript

Journal Name:: Combustion and Flame

Additional Journal Information:: Journal Volume: 162; Journal 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; Journal ID: ISSN 0010-2180

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Shortest path; Betweenness centrality (BC); Chemical reaction network; Species ranking; Mechanism reduction; Computational diagnostics

Citation Formats


                    Zhao, Peng, Nackman, Samuel M., and Law, Chung K. On the application of betweenness centrality in chemical network analysis: Computational diagnostics and model reduction.  United States: N. p., 2015. 
Web.  doi:10.1016/j.combustflame.2015.05.011.

Copy to clipboard


                    Zhao, Peng, Nackman, Samuel M., & Law, Chung K. On the application of betweenness centrality in chemical network analysis: Computational diagnostics and model reduction.  United States.  https://doi.org/10.1016/j.combustflame.2015.05.011

Copy to clipboard


                    Zhao, Peng, Nackman, Samuel M., and Law, Chung K. Tue .  
"On the application of betweenness centrality in chemical network analysis: Computational diagnostics and model reduction".  United States.  https://doi.org/10.1016/j.combustflame.2015.05.011.  https://www.osti.gov/servlets/purl/1369842.

Copy to clipboard


                    
@article{osti_1369842,

  title        = {On the application of betweenness centrality in chemical network analysis: Computational diagnostics and model reduction},

  author       = {Zhao, Peng and Nackman, Samuel M. and Law, Chung K.},

  abstractNote = {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.},

  doi          = {10.1016/j.combustflame.2015.05.011},

  journal      = {Combustion and Flame},

  number       = 8,

  volume       = 162,

  place        = {United States},

  year         = {Tue Jun 02 00:00:00 EDT 2015},

  month        = {Tue Jun 02 00:00:00 EDT 2015}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1016/j.combustflame.2015.05.011

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 19 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Toward accommodating realistic fuel chemistry in large-scale computations
journal, April 2009

Lu, Tianfeng; Law, Chung K.
Progress in Energy and Combustion Science, Vol. 35, Issue 2
DOI: 10.1016/j.pecs.2008.10.002

Sensitivity Analysis in Chemical Kinetics
journal, October 1983

Rabitz, H.; Kramer, M.; Dacol, D.
Annual Review of Physical Chemistry, Vol. 34, Issue 1
DOI: 10.1146/annurev.pc.34.100183.002223

Using CSP to Understand Complex Chemical Kinetics
journal, March 1993

Lam, S. H.
Combustion Science and Technology, Vol. 89, Issue 5-6
DOI: 10.1080/00102209308924120

Three-dimensional direct numerical simulation of a turbulent lifted hydrogen jet flame in heated coflow: a chemical explosive mode analysis
journal, May 2010

Lu, T. F.; Yoo, C. S.; Chen, J. H.
Journal of Fluid Mechanics, Vol. 652
DOI: 10.1017/S002211201000039X

A directed relation graph method for mechanism reduction
journal, January 2005

Lu, Tianfeng; Law, Chung K.
Proceedings of the Combustion Institute, Vol. 30, Issue 1
DOI: 10.1016/j.proci.2004.08.145

On the applicability of directed relation graphs to the reduction of reaction mechanisms
journal, August 2006

Lu, Tianfeng; Law, Chung K.
Combustion and Flame, Vol. 146, Issue 3
DOI: 10.1016/j.combustflame.2006.04.017

A Reduced Mechanism for High-Temperature Oxidation of Biodiesel Surrogates
journal, December 2010

Luo, Zhaoyu; Lu, Tianfeng; Maciaszek, Matthias J.
Energy & Fuels, Vol. 24, Issue 12
DOI: 10.1021/ef1012227

A path flux analysis method for the reduction of detailed chemical kinetic mechanisms
journal, July 2010

Sun, Wenting; Chen, Zheng; Gou, Xiaolong
Combustion and Flame, Vol. 157, Issue 7
DOI: 10.1016/j.combustflame.2010.03.006

An efficient error-propagation-based reduction method for large chemical kinetic mechanisms
journal, July 2008

Pepiotdesjardins, P.; Pitsch, H.
Combustion and Flame, Vol. 154, Issue 1-2
DOI: 10.1016/j.combustflame.2007.10.020

NTC-affected ignition in nonpremixed counterflow
journal, March 2012

Law, Chung King; Zhao, Peng
Combustion and Flame, Vol. 159, Issue 3
DOI: 10.1016/j.combustflame.2011.10.012

The role of global and detailed kinetics in the first-stage ignition delay in NTC-affected phenomena
journal, November 2013

Zhao, Peng; Law, Chung K.
Combustion and Flame, Vol. 160, Issue 11
DOI: 10.1016/j.combustflame.2013.06.009

Direct numerical simulations of ignition of a lean n-heptane/air mixture with temperature inhomogeneities at constant volume: Parametric study
journal, September 2011

Yoo, Chun Sang; Lu, Tianfeng; Chen, Jacqueline H.
Combustion and Flame, Vol. 158, Issue 9
DOI: 10.1016/j.combustflame.2011.01.025

Laminar flame speeds, non-premixed stagnation ignition, and reduced mechanisms in the oxidation of iso-octane
journal, January 2011

Kelley, A. P.; Liu, W.; Xin, Y. X.
Proceedings of the Combustion Institute, Vol. 33, Issue 1
DOI: 10.1016/j.proci.2010.05.058

NTC-affected ignition and low-temperature flames in nonpremixed DME/air counterflow
journal, August 2014

Deng, Sili; Zhao, Peng; Zhu, Delin
Combustion and Flame, Vol. 161, Issue 8
DOI: 10.1016/j.combustflame.2014.01.020

Comparison of different DRG-based methods for the skeletal reduction of JP-8 surrogate mechanisms
journal, September 2013

Tosatto, Luca; Bennett, Beth Anne V.; Smooke, Mitchell D.
Combustion and Flame, Vol. 160, Issue 9
DOI: 10.1016/j.combustflame.2013.03.024

Node centrality in weighted networks: Generalizing degree and shortest paths
journal, July 2010

Opsahl, Tore; Agneessens, Filip; Skvoretz, John
Social Networks, Vol. 32, Issue 3
DOI: 10.1016/j.socnet.2010.03.006

Bounded budget betweenness centrality game for strategic network formations
journal, December 2011

Bei, Xiaohui; Chen, Wei; Teng, Shang-Hua
Theoretical Computer Science, Vol. 412, Issue 52
DOI: 10.1016/j.tcs.2011.09.028

Lethality and centrality in protein networks
journal, May 2001

Jeong, H.; Mason, S. P.; Barabási, A. -L.
Nature, Vol. 411, Issue 6833
DOI: 10.1038/35075138

Augmented Betweenness Centrality for Environmentally Aware Traffic Monitoring in Transportation Networks
journal, June 2012

Puzis, Rami; Altshuler, Yaniv; Elovici, Yuval
Journal of Intelligent Transportation Systems, Vol. 17, Issue 1
DOI: 10.1080/15472450.2012.716663

Betweenness centrality as a driver of preferential attachment in the evolution of research collaboration networks
journal, July 2012

Abbasi, Alireza; Hossain, Liaquat; Leydesdorff, Loet
Journal of Informetrics, Vol. 6, Issue 3
DOI: 10.1016/j.joi.2012.01.002

Betweenness centrality as an indicator of the interdisciplinarity of scientific journals
journal, January 2007

Leydesdorff, Loet
Journal of the American Society for Information Science and Technology, Vol. 58, Issue 9
DOI: 10.1002/asi.20614

A note on two problems in connexion with graphs
journal, December 1959

Dijkstra, E. W.
Numerische Mathematik, Vol. 1, Issue 1
DOI: 10.1007/BF01386390

A Comprehensive Modeling Study of n-Heptane Oxidation
journal, July 1998

Curran, H. J.; Gaffuri, P.; Pitz, W. J.
Combustion and Flame, Vol. 114, Issue 1-2
DOI: 10.1016/S0010-2180(97)00282-4

Computational Singular Perturbation Analysis of Two-Stage Ignition of Large Hydrocarbons ^†
journal, June 2006

Kazakov, Andrei; Chaos, Marcos; Zhao, Zhenwei
The Journal of Physical Chemistry A, Vol. 110, Issue 21
DOI: 10.1021/jp057224u

Low-temperature carbon monoxide formation as a means of assessing the autoignition tendency of hydrocarbons and hydrocarbon blends
journal, May 1989

Wilk, R. D.; Koert, D. N.; Cernansky, N. P.
Energy & Fuels, Vol. 3, Issue 3
DOI: 10.1021/ef00015a005

Unravelling combustion mechanisms through a quantitative understanding of elementary reactions
journal, January 2005

Miller, James A.; Pilling, Michael J.; Troe, Jürgen
Proceedings of the Combustion Institute, Vol. 30, Issue 1
DOI: 10.1016/j.proci.2004.08.281

Works referencing / citing this record:

Degree centrality of combustion reaction networks for analysing and modelling combustion processes
journal, December 2019

Saylam, Ahmad; Hadj Ali, Kamal; Fikri, Mustapha
Combustion Theory and Modelling, Vol. 24, Issue 3
DOI: 10.1080/13647830.2019.1699167

The geodesic-transversal problem
preprint, January 2021

Manuel, Paul; Brešar, Boštjan; Klavžar, Sandi
arXiv
DOI: 10.48550/arxiv.2101.08042

Similar Records in DOE PAGES and OSTI.GOV collections:

An automated target species selection method for dynamic adaptive chemistry simulations

Journal Article Curtis, Nicholas J. ; Niemeyer, Kyle E. ; Sung, Chih-Jen - Combustion and Flame

The relative importance index (RII) approach for determining appropriate target species for dynamic adaptive chemistry (DAC) simulations using the directed relation graph with error propagation (DRGEP) method is developed. The adequacy and effectiveness of this RII method is validated for two fuels: n-heptane and isopentanol, representatives of a ground transportation fuel component and bio-alcohol, respectively. The conventional method of DRGEP target species selection involves picking an unchanging (static) set of target species based on the combustion processes of interest; however, these static target species may not remain important throughout the entire combustion simulation, adversely affecting the accuracy of the method.more »« less
Cited by 15
https://doi.org/10.1016/j.combustflame.2014.11.004

Full Text Available
A compact skeletal mechanism for n -dodecane with optimized semi-global low-temperature chemistry for diesel engine simulations

Journal Article Yao, Tong ; Pei, Yuanjiang ; Zhong, Bei-Jing ; ... - Fuel

A skeletal mechanism with 54 species and 269 reactions was developed to predict pyrolysis and oxidation of n-dodecane as a diesel fuel surrogate involving both high-temperature (high-T) and low-temperature (low-T) conditions. The skeletal mechanism was developed from a semi-detailed mechanism developed at the University of Southern California (USC). Species and reactions for high-T pyrolysis and oxidation of C5-C12 were reduced by using reaction flow analysis (RFA), isomer lumping, and then merged into a skeletal C0-C4 core to form a high-T sub-mechanism. Species and lumped semi-global reactions for low-T chemistry were then added to the high-T sub-mechanism and a 54-species skeletalmore »« less
https://doi.org/10.1016/j.fuel.2016.11.083
Flame propagation and counterflow nonpremixed ignition of mixtures of methane and ethylene

Journal Article Liu, W ; Kelley, A P ; Law, C K - Combustion and Flame

The ignition temperature of nitrogen-diluted mixtures of methane and ethylene counterflowing against heated air was measured up to five atmospheres. In addition, the stretch-corrected laminar flame speeds of mixtures of air, methane and ethylene were determined from outwardly-propagating spherical flames up to 10 atmospheres, for extensive range of the lean-to-rich equivalence ratio. These experimental data, relevant to low- to moderately-high-temperature ignition chemistry and high-temperature flame chemistry, respectively, were subsequently compared with calculations using two detailed kinetic mechanisms. A chemical explosive mode analysis (CEMA) was then conducted to identify the dominant ignition chemistry and the role of ethylene addition in facilitatingmore »« less
https://doi.org/10.1016/J.COMBUSTFLAME.2009.11.002
A criterion based on computational singular perturbation for the identification of quasi steady state species: A reduced mechanism for methane oxidation with NO chemistry

Journal Article Lu, Tianfeng ; Law, Chung K - Combustion and Flame

A criterion based on computational singular perturbation (CSP) is proposed to effectively distinguish the quasi steady state (QSS) species from the fast species induced by reactions in partial equilibrium. Together with the method of directed relation graph (DRG), it was applied to the reduction of GRI-Mech 3.0 for methane oxidation, leading to the development of a 19-species reduced mechanism with 15 lumped steps, with the concentrations of the QSS species solved analytically for maximum computational efficiency. Compared to the 12-step and 16-species augmented reduced mechanism (ARM) previously developed by Sung, Law and Chen, three species, namely O, CH{sub 3}OH, andmore »« less
https://doi.org/10.1016/J.COMBUSTFLAME.2008.04.025
Multidimensional Numerical Simulations of Knocking Combustion in a Cooperative Fuel Research Engine

Journal Article Pal, Pinaki ; Wu, Yunchao ; Lu, Tianfeng ; ... - Journal of Energy Resources Technology

A numerical approach was developed based on multidimensional computational fluid dynamics (CFD) to predict knocking combustion in a cooperative fuel research (CFR) engine. G-equation model was employed to track the turbulent flame front and a multizone model was used to capture auto-ignition in the end-gas. Furthermore, a novel methodology was developed wherein a lookup table generated from a chemical kinetic mechanism could be employed to provide laminar flame speed as an input to the Gequation model, instead of using empirical correlations. To account for fuel chemistry effects accurately and lower the computational cost, a compact 121-species primary reference fuel (PRF)more »« less
https://doi.org/10.1115/1.4040063

Similar Records

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

Abstract

Citation Formats

Toward accommodating realistic fuel chemistry in large-scale computations journal, April 2009

Sensitivity Analysis in Chemical Kinetics journal, October 1983

Using CSP to Understand Complex Chemical Kinetics journal, March 1993

Three-dimensional direct numerical simulation of a turbulent lifted hydrogen jet flame in heated coflow: a chemical explosive mode analysis journal, May 2010

A directed relation graph method for mechanism reduction journal, January 2005

On the applicability of directed relation graphs to the reduction of reaction mechanisms journal, August 2006

A Reduced Mechanism for High-Temperature Oxidation of Biodiesel Surrogates journal, December 2010

A path flux analysis method for the reduction of detailed chemical kinetic mechanisms journal, July 2010

An efficient error-propagation-based reduction method for large chemical kinetic mechanisms journal, July 2008

NTC-affected ignition in nonpremixed counterflow journal, March 2012

The role of global and detailed kinetics in the first-stage ignition delay in NTC-affected phenomena journal, November 2013

Direct numerical simulations of ignition of a lean n-heptane/air mixture with temperature inhomogeneities at constant volume: Parametric study journal, September 2011

Laminar flame speeds, non-premixed stagnation ignition, and reduced mechanisms in the oxidation of iso-octane journal, January 2011

NTC-affected ignition and low-temperature flames in nonpremixed DME/air counterflow journal, August 2014

Comparison of different DRG-based methods for the skeletal reduction of JP-8 surrogate mechanisms journal, September 2013

Node centrality in weighted networks: Generalizing degree and shortest paths journal, July 2010

Bounded budget betweenness centrality game for strategic network formations journal, December 2011

Lethality and centrality in protein networks journal, May 2001

Augmented Betweenness Centrality for Environmentally Aware Traffic Monitoring in Transportation Networks journal, June 2012

Betweenness centrality as a driver of preferential attachment in the evolution of research collaboration networks journal, July 2012

Betweenness centrality as an indicator of the interdisciplinarity of scientific journals journal, January 2007

A note on two problems in connexion with graphs journal, December 1959

A Comprehensive Modeling Study of n-Heptane Oxidation journal, July 1998

Computational Singular Perturbation Analysis of Two-Stage Ignition of Large Hydrocarbons † journal, June 2006

Low-temperature carbon monoxide formation as a means of assessing the autoignition tendency of hydrocarbons and hydrocarbon blends journal, May 1989

Unravelling combustion mechanisms through a quantitative understanding of elementary reactions journal, January 2005

Degree centrality of combustion reaction networks for analysing and modelling combustion processes journal, December 2019

The geodesic-transversal problem preprint, January 2021

Toward accommodating realistic fuel chemistry in large-scale computations
journal, April 2009

Sensitivity Analysis in Chemical Kinetics
journal, October 1983

Using CSP to Understand Complex Chemical Kinetics
journal, March 1993

Three-dimensional direct numerical simulation of a turbulent lifted hydrogen jet flame in heated coflow: a chemical explosive mode analysis
journal, May 2010

A directed relation graph method for mechanism reduction
journal, January 2005

On the applicability of directed relation graphs to the reduction of reaction mechanisms
journal, August 2006

A Reduced Mechanism for High-Temperature Oxidation of Biodiesel Surrogates
journal, December 2010

A path flux analysis method for the reduction of detailed chemical kinetic mechanisms
journal, July 2010

An efficient error-propagation-based reduction method for large chemical kinetic mechanisms
journal, July 2008

NTC-affected ignition in nonpremixed counterflow
journal, March 2012

The role of global and detailed kinetics in the first-stage ignition delay in NTC-affected phenomena
journal, November 2013

Direct numerical simulations of ignition of a lean n-heptane/air mixture with temperature inhomogeneities at constant volume: Parametric study
journal, September 2011

Laminar flame speeds, non-premixed stagnation ignition, and reduced mechanisms in the oxidation of iso-octane
journal, January 2011

NTC-affected ignition and low-temperature flames in nonpremixed DME/air counterflow
journal, August 2014

Comparison of different DRG-based methods for the skeletal reduction of JP-8 surrogate mechanisms
journal, September 2013

Node centrality in weighted networks: Generalizing degree and shortest paths
journal, July 2010

Bounded budget betweenness centrality game for strategic network formations
journal, December 2011

Lethality and centrality in protein networks
journal, May 2001

Augmented Betweenness Centrality for Environmentally Aware Traffic Monitoring in Transportation Networks
journal, June 2012

Betweenness centrality as a driver of preferential attachment in the evolution of research collaboration networks
journal, July 2012

Betweenness centrality as an indicator of the interdisciplinarity of scientific journals
journal, January 2007

A note on two problems in connexion with graphs
journal, December 1959

A Comprehensive Modeling Study of n-Heptane Oxidation
journal, July 1998

Computational Singular Perturbation Analysis of Two-Stage Ignition of Large Hydrocarbons ^†
journal, June 2006

Low-temperature carbon monoxide formation as a means of assessing the autoignition tendency of hydrocarbons and hydrocarbon blends
journal, May 1989

Unravelling combustion mechanisms through a quantitative understanding of elementary reactions
journal, January 2005

Degree centrality of combustion reaction networks for analysing and modelling combustion processes
journal, December 2019

The geodesic-transversal problem
preprint, January 2021