Spatial dependence of the growth of polycyclic aromatic compounds in an ethylene counterflow flame

Wang, Qi; Elvati, Paolo; Kim, Doohyun; Johansson, K. Olof; Schrader, Paul E.; Michelsen, Hope A.; Violi, Angela

doi:10.1016/j.carbon.2019.03.017

Title: Spatial dependence of the growth of polycyclic aromatic compounds in an ethylene counterflow flame

Abstract

The complex environments that characterize combustion systems can influence the distribution of gas-phase species, the relative importance of various growth mechanisms and the chemical and physical characteristics of the soot precursors generated. In order to provide molecular insights on the effect of combustion environments on the formation of gas-phase species, in this paper, we study the temporal and spatial dependence of soot precursors growth mechanisms in an ethylene/oxygen/argon counterflow diffusion flame. As computational tools of investigation, we included fluid dynamics simulations and stochastic discrete modeling. Results show the relative importance of various reaction pathways in flame, with the hydrogen-abstraction-acetylene-addition mechanism contributing to the formation of pure hydrocarbons near the stagnation plane, and oxygen chemistry prevailing near the maximum temperature region, where the concentration of atomic oxygen reaches its peak and phenols, ethers and furan-embedded species are formed. The computational results show excellent agreement with measurements obtained using aerosol mass spectrometry coupled with vacuum-ultraviolet photoionization. Knowledge acquired in this study can be used to predict the type of compounds formed in various locations of the flame and eventually provide insights on the environmental parameters that influence the growth of soot precursors. In addition, the results reported in this paper highlight themore »« less

Authors:

^[1];

^[1]; Kim, Doohyun ^[2]; Johansson, K. Olof ^[3]; Schrader, Paul E. ^[3]; Michelsen, Hope A. ^[3];

^[1]

Univ. of Michigan, Ann Arbor, MI (United States)
Hongik Univ., Seoul (South Korea)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Publication Date:: Tue Apr 09 00:00:00 EDT 2019

Research Org.:: Sandia National Lab. (SNL-CA), Livermore, CA (United States)

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

OSTI Identifier:: 1507517

Alternate Identifier(s):: OSTI ID: 1547521

Report Number(s):: SAND-2019-3004J
Journal ID: ISSN 0008-6223; 673527

Grant/Contract Number:: AC04-94AL85000; SC0002619; AC02-05CH11231; NA0003525

Resource Type:: Accepted Manuscript

Journal Name:: Carbon

Additional Journal Information:: Journal Volume: 149; Journal ID: ISSN 0008-6223

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Wang, Qi, Elvati, Paolo, Kim, Doohyun, Johansson, K. Olof, Schrader, Paul E., Michelsen, Hope A., and Violi, Angela. Spatial dependence of the growth of polycyclic aromatic compounds in an ethylene counterflow flame.  United States: N. p., 2019. 
Web.  doi:10.1016/j.carbon.2019.03.017.

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                    Wang, Qi, Elvati, Paolo, Kim, Doohyun, Johansson, K. Olof, Schrader, Paul E., Michelsen, Hope A., & Violi, Angela. Spatial dependence of the growth of polycyclic aromatic compounds in an ethylene counterflow flame.  United States.  https://doi.org/10.1016/j.carbon.2019.03.017

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                    Wang, Qi, Elvati, Paolo, Kim, Doohyun, Johansson, K. Olof, Schrader, Paul E., Michelsen, Hope A., and Violi, Angela. Tue .  
"Spatial dependence of the growth of polycyclic aromatic compounds in an ethylene counterflow flame".  United States.  https://doi.org/10.1016/j.carbon.2019.03.017.  https://www.osti.gov/servlets/purl/1507517.

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@article{osti_1507517,

  title        = {Spatial dependence of the growth of polycyclic aromatic compounds in an ethylene counterflow flame},

  author       = {Wang, Qi and Elvati, Paolo and Kim, Doohyun and Johansson, K. Olof and Schrader, Paul E. and Michelsen, Hope A. and Violi, Angela},

  abstractNote = {The complex environments that characterize combustion systems can influence the distribution of gas-phase species, the relative importance of various growth mechanisms and the chemical and physical characteristics of the soot precursors generated. In order to provide molecular insights on the effect of combustion environments on the formation of gas-phase species, in this paper, we study the temporal and spatial dependence of soot precursors growth mechanisms in an ethylene/oxygen/argon counterflow diffusion flame. As computational tools of investigation, we included fluid dynamics simulations and stochastic discrete modeling. Results show the relative importance of various reaction pathways in flame, with the hydrogen-abstraction-acetylene-addition mechanism contributing to the formation of pure hydrocarbons near the stagnation plane, and oxygen chemistry prevailing near the maximum temperature region, where the concentration of atomic oxygen reaches its peak and phenols, ethers and furan-embedded species are formed. The computational results show excellent agreement with measurements obtained using aerosol mass spectrometry coupled with vacuum-ultraviolet photoionization. Knowledge acquired in this study can be used to predict the type of compounds formed in various locations of the flame and eventually provide insights on the environmental parameters that influence the growth of soot precursors. In addition, the results reported in this paper highlight the importance of modeling counterflow flames in two or three dimensions to capture the spatial dependence of growth mechanisms of soot precursors.},

  doi          = {10.1016/j.carbon.2019.03.017},

  journal      = {Carbon},

  number       = ,

  volume       = 149,

  place        = {United States},

  year         = {Tue Apr 09 00:00:00 EDT 2019},

  month        = {Tue Apr 09 00:00:00 EDT 2019}

}

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Works referenced in this record:

Detailed kinetic modeling of soot formation in shock-tube pyrolysis of acetylene
journal, January 1985

Frenklach, Michael; Clary, David W.; Gardiner, William C.
Symposium (International) on Combustion, Vol. 20, Issue 1
DOI: 10.1016/S0082-0784(85)80578-6

Recent advances in laser absorption and shock tube methods for studies of combustion chemistry
journal, October 2014

Hanson, R. K.; Davidson, D. F.
Progress in Energy and Combustion Science, Vol. 44
DOI: 10.1016/j.pecs.2014.05.001

Soot Formation in Premixed Hydrocarbon Flames: Prediction of Temperature and Pressure Dependence
journal, January 1995

Mauss, F.; Bockhorn, H.
Zeitschrift für Physikalische Chemie, Vol. 188, Issue 1-2
DOI: 10.1524/zpch.1995.188.Part_1_2.045

An examination of soot composition in premixed hydrocarbon flames via laser ablation particle mass spectrometry
journal, October 2009

Maricq, M. Matti
Journal of Aerosol Science, Vol. 40, Issue 10
DOI: 10.1016/j.jaerosci.2009.07.001

Reduction of PAH and soot in premixed ethylene–air flames by addition of ethanol
journal, March 2006

Wu, Juntao; Song, Ki Hoon; Litzinger, Thomas
Combustion and Flame, Vol. 144, Issue 4
DOI: 10.1016/j.combustflame.2005.08.036

The effect of ethanol on the particle size distributions in ethylene premixed flames
journal, November 2012

Salamanca, M.; Sirignano, M.; Commodo, M.
Experimental Thermal and Fluid Science, Vol. 43
DOI: 10.1016/j.expthermflusci.2012.04.006

Oxygen driven soot formation
journal, January 2017

Elvati, P.; Dillstrom, V. T.; Violi, A.
Proceedings of the Combustion Institute, Vol. 36, Issue 1
DOI: 10.1016/j.proci.2016.09.019

Detailed modeling of soot particle nucleation and growth
journal, January 1991

Frenklach, Michael; Wang, Hai
Symposium (International) on Combustion, Vol. 23, Issue 1
DOI: 10.1016/S0082-0784(06)80426-1

Reaction mechanism of soot formation in flames
journal, February 2002

Frenklach, Michael
Physical Chemistry Chemical Physics, Vol. 4, Issue 11
DOI: 10.1039/b110045a

Migration mechanism of aromatic-edge growth
journal, January 2005

Frenklach, Michael; Schuetz, Charles A.; Ping, Jonathan
Proceedings of the Combustion Institute, Vol. 30, Issue 1
DOI: 10.1016/j.proci.2004.07.048

Near-threshold photoionization mass spectra of combustion-generated high-molecular-weight soot precursors
journal, April 2013

Skeen, Scott A.; Michelsen, Hope A.; Wilson, Kevin R.
Journal of Aerosol Science, Vol. 58
DOI: 10.1016/j.jaerosci.2012.12.008

Formation and emission of large furans and oxygenated hydrocarbons from flames
journal, July 2016

Johansson, K. Olof; Dillstrom, Tyler; Monti, Matteo
Proceedings of the National Academy of Sciences, Vol. 113, Issue 30
DOI: 10.1073/pnas.1604772113

Detailed Kinetic Monte Carlo Simulations of Graphene-Edge Growth
journal, January 2010

Whitesides, Russell; Frenklach, Michael
The Journal of Physical Chemistry A, Vol. 114, Issue 2
DOI: 10.1021/jp906541a

Detailed, sterically-resolved modeling of soot oxidation: Role of O atoms, interplay with particle nanostructure, and emergence of inner particle burning
journal, February 2018

Frenklach, Michael; Liu, Zhenyuan; Singh, Ravi I.
Combustion and Flame, Vol. 188
DOI: 10.1016/j.combustflame.2017.10.012

Modeling of soot particle inception in aromatic and aliphatic premixed flames
journal, December 2004

Violi, Angela
Combustion and Flame, Vol. 139, Issue 4
DOI: 10.1016/j.combustflame.2004.08.013

A statistical approach to develop a detailed soot growth model using PAH characteristics
journal, April 2009

Raj, Abhijeet; Celnik, Matthew; Shirley, Raphael
Combustion and Flame, Vol. 156, Issue 4
DOI: 10.1016/j.combustflame.2009.01.005

New polycyclic aromatic hydrocarbon (PAH) surface processes to improve the model prediction of the composition of combustion-generated PAHs and soot
journal, February 2010

Raj, Abhijeet; Man, Peter L. W.; Totton, Tim S.
Carbon, Vol. 48, Issue 2
DOI: 10.1016/j.carbon.2009.09.030

Counterflow diffusion flames
journal, January 1982

Tsuji, Hiroshi
Progress in Energy and Combustion Science, Vol. 8, Issue 2
DOI: 10.1016/0360-1285(82)90015-6

Insights on the nanoparticle formation process in counterflow diffusion flames
journal, October 2007

Chung, Seung Hyun; Violi, Angela
Carbon, Vol. 45, Issue 12
DOI: 10.1016/j.carbon.2007.07.003

Formation mechanism for polycyclic aromatic hydrocarbons in methane flames
journal, January 2000

Siegmann, K.; Sattler, K.
The Journal of Chemical Physics, Vol. 112, Issue 2
DOI: 10.1063/1.480648

Hydrogen Abstraction Acetylene Addition and Diels−Alder Mechanisms of PAH Formation: A Detailed Study Using First Principles Calculations
journal, September 2005

Kislov, V. V.; Islamova, N. I.; Kolker, A. M.
Journal of Chemical Theory and Computation, Vol. 1, Issue 5
DOI: 10.1021/ct0500491

A kinetic model for the formation of aromatic hydrocarbons in premixed laminar flames
journal, January 1998

D'Anna, Andrea; Violi, Angela
Symposium (International) on Combustion, Vol. 27, Issue 1
DOI: 10.1016/S0082-0784(98)80431-1

Reaction of Phenyl Radical with Propylene as a Possible Source of Indene and Other Polycyclic Aromatic Hydrocarbons: An Ab Initio/RRKM-ME Study
journal, April 2012

Kislov, V. V.; Mebel, A. M.; Aguilera-Iparraguirre, J.
The Journal of Physical Chemistry A, Vol. 116, Issue 16
DOI: 10.1021/jp212338g

Cyclodehydrogenation Reactions to Cyclopentafused Polycyclic Aromatic Hydrocarbons
journal, September 2005

Violi, Angela
The Journal of Physical Chemistry A, Vol. 109, Issue 34
DOI: 10.1021/jp052384r

A comparison between numerical calculations and experimental measurements of the structure of a counterflow diffusion flame burning diluted methane in diluted air
journal, January 1988

Smooke, M. D.; Puri, I. K.; Seshadri, K.
Symposium (International) on Combustion, Vol. 21, Issue 1
DOI: 10.1016/S0082-0784(88)80412-0

On the structure of nonsooting counterflow ethylene and acetylene diffusion flames
journal, December 1996

Sun, C. J.; Sung, C. J.; Wang, H.
Combustion and Flame, Vol. 107, Issue 4
DOI: 10.1016/S0010-2180(96)00055-7

Studies of laminar opposed-flow diffusion flames of acetylene at low-pressures with photoionization mass spectrometry
journal, January 2013

Skeen, S. A.; Yang, B.; Michelsen, H. A.
Proceedings of the Combustion Institute, Vol. 34, Issue 1
DOI: 10.1016/j.proci.2012.06.075

Kinetic modeling of soot formation with detailed chemistry and physics: laminar premixed flames of C2 hydrocarbons
journal, April 2000

Appel, Jörg; Bockhorn, Henning; Frenklach, Michael
Combustion and Flame, Vol. 121, Issue 1-2
DOI: 10.1016/S0010-2180(99)00135-2

A PAH growth mechanism and synergistic effect on PAH formation in counterflow diffusion flames
journal, September 2013

Wang, Yu; Raj, Abhijeet; Chung, Suk Ho
Combustion and Flame, Vol. 160, Issue 9
DOI: 10.1016/j.combustflame.2013.03.013

Radical–radical reactions, pyrene nucleation, and incipient soot formation in combustion
journal, January 2017

Johansson, K. Olof; Dillstrom, Tyler; Elvati, Paolo
Proceedings of the Combustion Institute, Vol. 36, Issue 1
DOI: 10.1016/j.proci.2016.07.130

Aromatic ring formation in opposed-flow diffusive 1,3-butadiene flames
journal, January 2017

Moshammer, Kai; Seidel, Lars; Wang, Yu
Proceedings of the Combustion Institute, Vol. 36, Issue 1
DOI: 10.1016/j.proci.2016.09.010

Critical Assessment of Photoionization Efficiency Measurements for Characterization of Soot-Precursor Species
journal, June 2017

Johansson, K. Olof; Zádor, Judit; Elvati, Paolo
The Journal of Physical Chemistry A, Vol. 121, Issue 23
DOI: 10.1021/acs.jpca.7b02992

Radial-profile and divergence measurements of combustion-generated soot focused by an aerodynamic-lens system
journal, April 2013

Headrick, Jeffrey M.; Schrader, Paul E.; Michelsen, Hope A.
Journal of Aerosol Science, Vol. 58
DOI: 10.1016/j.jaerosci.2013.01.002

Numerical Characterization of Particle Beam Collimation: Part II Integrated Aerodynamic-Lens–Nozzle System
journal, June 2004

Zhang, Xuefeng; Smith, Kenneth A.; Worsnop, Douglas R.
Aerosol Science and Technology, Vol. 38, Issue 6
DOI: 10.1080/02786820490479833

Transmission Efficiency of an Aerodynamic Focusing Lens System: Comparison of Model Calculations and Laboratory Measurements for the Aerodyne Aerosol Mass Spectrometer
journal, July 2007

Liu, Peter S. K.; Deng, Rensheng; Smith, Kenneth A.
Aerosol Science and Technology, Vol. 41, Issue 8
DOI: 10.1080/02786820701422278

Formation Mechanism of Polycyclic Aromatic Hydrocarbons beyond the Second Aromatic Ring
journal, May 2013

Kislov, V. V.; Sadovnikov, A. I.; Mebel, A. M.
The Journal of Physical Chemistry A, Vol. 117, Issue 23
DOI: 10.1021/jp402481y

Soot precursor formation and limitations of the stabilomer grid
journal, January 2015

Johansson, K. O.; Lai, J. Y. W.; Skeen, S. A.
Proceedings of the Combustion Institute, Vol. 35, Issue 2
DOI: 10.1016/j.proci.2014.05.033

Unexpected Chemistry from the Reaction of Naphthyl and Acetylene at Combustion-Like Temperatures
journal, March 2015

Parker, Dorian S. N.; Kaiser, Ralf. I.; Bandyopadhyay, Biswajit
Angewandte Chemie, Vol. 127, Issue 18
DOI: 10.1002/ange.201411987