Critical Assessment of Photoionization Efficiency Measurements for Characterization of Soot-Precursor Species

Johansson, K. Olof; Z?dor, Judit; Elvati, Paolo; Campbell, Matthew F.; Schrader, Paul E.; Richards-Henderson, Nicole K.; Wilson, Kevin R.; Violi, Angela; Michelsen, Hope A.

doi:10.1021/acs.jpca.7b02992

Critical Assessment of Photoionization Efficiency Measurements for Characterization of Soot-Precursor Species

Journal Article · Thu May 18 00:00:00 EDT 2017 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.7b02992· OSTI ID:1365807

^[1]; ^[1]; Elvati, Paolo ^[2]; Campbell, Matthew F. ^[1]; Schrader, Paul E. ^[1]; Richards-Henderson, Nicole K. ^[3]; Wilson, Kevin R. ^[3]; ^[2]; Michelsen, Hope A. ^[1]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Univ. of Michigan, Ann Arbor, MI (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

We present a critical evaluation of photoionization efficiency (PIE) measurements coupled with aerosol mass spectrometry for the identification of condensed soot-precursor species extracted from a premixed atmospheric-pressure ethylene/oxygen/nitrogen flame. Definitive identification of isomers by any means is complicated by the large number of potential isomers at masses likely to comprise particles at flame temperatures. This problem is compounded using PIE measurements by the similarity in ionization energies and PIE-curve shapes among many of these isomers. Nevertheless, PIE analysis can provide important chemical information. For example, our PIE curves show that neither pyrene nor fluoranthene alone can describe the signal from C₁₆H₁₀ isomers and that coronene alone cannot describe the PIE signal from C₂₄H₁₂ species. A linear combination of the reference PIE curves for pyrene and fluoranthene yields good agreement with flame-PIE curves measured at 202 u, which is consistent with pyrene and fluoranthene being the two major C₁₆H₁₀ isomers in the flame samples, but does not provide definite proof. The suggested ratio between fluoranthene and pyrene depends on the sampling conditions. We calculated the values of the adiabatic-ionization energy (AIE) of 24 C₁₆H₁₀ isomers. Despite the small number of isomers considered, the calculations show that the differences in AIEs between several of the isomers can be smaller than the average thermal energy at room temperature. The calculations also show that PIE analysis can sometimes be used to separate hydrocarbon species into those that contain mainly aromatic rings and those that contain significant aliphatic content for species sizes investigated in this study. Our calculations suggest an inverse relationship between AIE and the number of aromatic rings. We have demonstrated that further characterization of precursors can be facilitated by measurements that test species volatility.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Sandia National Laboratories (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

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

OSTI ID:: 1365807

Alternate ID(s):: OSTI ID: 1456974

Report Number(s):: SAND--2017-5882J; 653852

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 23 Vol. 121; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (57)

Unexpected Chemistry from the Reaction of Naphthyl and Acetylene at Combustion-Like Temperatures Parker, Dorian S. N.; Kaiser, Ralf. I.; Bandyopadhyay, Biswajit Angewandte Chemie, Vol. 127, Issue 18 https://doi.org/10.1002/ange.201411987	journal	March 2015
Transannulare Wechselwirkungen zwischen Acetylenen – Photoelektronenspektroskopische Untersuchungen an 1,8-Diethinylnaphthalin und cyclischen Derivaten von 2,2′-Diethinylbiphenyl Gleiter, Rolf; Schäfer, Wolfgang; Eckert-Maksić, Mirjana Chemische Berichte, Vol. 114, Issue 6 https://doi.org/10.1002/cber.19811140627	journal	June 1981
Bounding the role of black carbon in the climate system: A scientific assessment: BLACK CARBON IN THE CLIMATE SYSTEM Bond, T. C.; Doherty, S. J.; Fahey, D. W. Journal of Geophysical Research: Atmospheres, Vol. 118, Issue 11 https://doi.org/10.1002/jgrd.50171	journal	June 2013
Photoelektronenspektren von Phenylethinen, I. Phenylethin - Mustersonde für Substituenteneffekte Elbel, Susanne; Lienert, Klaus; Krebs, Adolf Liebigs Annalen der Chemie, Vol. 1981, Issue 10 https://doi.org/10.1002/jlac.198119811007	journal	October 1981
The link between the ionization potential and heat of formation for organic homologous compounds Cao, Chenzhong Journal of Physical Organic Chemistry, Vol. 20, Issue 9 https://doi.org/10.1002/poc.1198	journal	January 2007
A detailed kinetic modeling study of aromatics formation in laminar premixed acetylene and ethylene flames Wang, Hai; Frenklach, Michael Combustion and Flame, Vol. 110, Issue 1-2 https://doi.org/10.1016/S0010-2180(97)00068-0	journal	July 1997
The evolution of soot precursor particles in a diffusion flame Dobbins, R. A.; Fletcher, R. A.; Chang, H. -C. Combustion and Flame, Vol. 115, Issue 3 https://doi.org/10.1016/S0010-2180(98)00010-8	journal	November 1998
Polycyclic aromatic hydrocarbons from the pyrolysis of catechol (ortho-dihydroxybenzene), a model fuel representative of entities in tobacco, coal, and lignin Wornat, Mary J.; Ledesma, Elmer B.; Marsh, Nathan D. Fuel, Vol. 80, Issue 12 https://doi.org/10.1016/S0016-2361(01)00057-6	journal	October 2001
Formation of polycyclic aromatic hydrocarbons and their growth to soot—a review of chemical reaction pathways Richter, H.; Howard, J. B. Progress in Energy and Combustion Science, Vol. 26, Issue 4-6 https://doi.org/10.1016/S0360-1285(00)00009-5	journal	August 2000
Nucleation of soot: Molecular dynamics simulations of pyrene dimerization Schuetz, Charles A.; Frenklach, Michael Proceedings of the Combustion Institute, Vol. 29, Issue 2 https://doi.org/10.1016/S1540-7489(02)80281-4	journal	January 2002
The existence of young soot in the exhaust of inverse diffusion flames Blevins, Linda G.; Fletcher, Robert A.; Benner, Bruce A. Proceedings of the Combustion Institute, Vol. 29, Issue 2 https://doi.org/10.1016/S1540-7489(02)80283-8	journal	January 2002
Rapid quantitative prediction of ionization energies and electron affinities of polycyclic aromatic hydrocarbons Modelli, Alberto; Mussoni, Laura Chemical Physics, Vol. 332, Issue 2-3 https://doi.org/10.1016/j.chemphys.2007.01.004	journal	February 2007
Chemical species associated with the early stage of soot growth in a laminar premixed ethylene–oxygen–argon flame Öktem, Berk; Tolocka, Michael P.; Zhao, Bin Combustion and Flame, Vol. 142, Issue 4 https://doi.org/10.1016/j.combustflame.2005.03.016	journal	September 2005
High-sensitivity detection of polycyclic aromatic hydrocarbons adsorbed onto soot particles using laser desorption/laser ionization/time-of-flight mass spectrometry: An approach to studying the soot inception process in low-pressure flames Faccinetto, Alessandro; Desgroux, Pascale; Ziskind, Michael Combustion and Flame, Vol. 158, Issue 2 https://doi.org/10.1016/j.combustflame.2010.08.012	journal	February 2011
Comparative study on the growth mechanisms of PAHs Shukla, Bikau; Koshi, Mitsuo Combustion and Flame, Vol. 158, Issue 2 https://doi.org/10.1016/j.combustflame.2010.09.012	journal	February 2011
An improved low-flow thermodenuder Fierz, Martin; Vernooij, Martine G. C.; Burtscher, Heinz Journal of Aerosol Science, Vol. 38, Issue 11 https://doi.org/10.1016/j.jaerosci.2007.08.006	journal	November 2007
An examination of soot composition in premixed hydrocarbon flames via laser ablation particle mass spectrometry Maricq, M. Matti Journal of Aerosol Science, Vol. 40, Issue 10 https://doi.org/10.1016/j.jaerosci.2009.07.001	journal	October 2009
Near-threshold photoionization mass spectra of combustion-generated high-molecular-weight soot precursors Skeen, Scott A.; Michelsen, Hope A.; Wilson, Kevin R. Journal of Aerosol Science, Vol. 58 https://doi.org/10.1016/j.jaerosci.2012.12.008	journal	April 2013
Radial-profile and divergence measurements of combustion-generated soot focused by an aerodynamic-lens system Headrick, Jeffrey M.; Schrader, Paul E.; Michelsen, Hope A. Journal of Aerosol Science, Vol. 58 https://doi.org/10.1016/j.jaerosci.2013.01.002	journal	April 2013
Recent contributions of flame-sampling molecular-beam mass spectrometry to a fundamental understanding of combustion chemistry Hansen, Nils; Cool, Terrill A.; Westmoreland, Phillip R. Progress in Energy and Combustion Science, Vol. 35, Issue 2 https://doi.org/10.1016/j.pecs.2008.10.001	journal	April 2009
Advances and challenges in laminar flame experiments and implications for combustion chemistry Egolfopoulos, F. N.; Hansen, N.; Ju, Y. Progress in Energy and Combustion Science, Vol. 43 https://doi.org/10.1016/j.pecs.2014.04.004	journal	August 2014
Molecular species adsorbed on soot particles issued from low sooting methane and acetylene laminar flames: A laser-based experiment Bouvier, Y.; Mihesan, C.; Ziskind, M. Proceedings of the Combustion Institute, Vol. 31, Issue 1 https://doi.org/10.1016/j.proci.2006.08.036	journal	January 2007
Combustion-formed nanoparticles D’Anna, Andrea Proceedings of the Combustion Institute, Vol. 32, Issue 1 https://doi.org/10.1016/j.proci.2008.09.005	journal	January 2009
Formation of nascent soot and other condensed-phase materials in flames Wang, Hai Proceedings of the Combustion Institute, Vol. 33, Issue 1 https://doi.org/10.1016/j.proci.2010.09.009	journal	January 2011
Thermodynamics of poly-aromatic hydrocarbon clustering and the effects of substituted aliphatic chains Elvati, Paolo; Violi, Angela Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.07.030	journal	January 2013
Soot precursor formation and limitations of the stabilomer grid Johansson, K. O.; Lai, J. Y. W.; Skeen, S. A. Proceedings of the Combustion Institute, Vol. 35, Issue 2 https://doi.org/10.1016/j.proci.2014.05.033	journal	January 2015
Radical–radical reactions, pyrene nucleation, and incipient soot formation in combustion Johansson, K. Olof; Dillstrom, Tyler; Elvati, Paolo Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.07.130	journal	January 2017
Probing soot formation, chemical and physical evolution, and oxidation: A review of in situ diagnostic techniques and needs Michelsen, H. A. Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.08.027	journal	January 2017
Two-laser photoionization supersonic jet mass spectrometry of aromatic molecules Hager, James W.; Wallace, Stephen C. Analytical Chemistry, Vol. 60, Issue 1 https://doi.org/10.1021/ac00152a003	journal	January 1988
Photoionization Efficiencies of Five Polycyclic Aromatic Hydrocarbons Johansson, K. Olof; Campbell, Matthew F.; Elvati, Paolo The Journal of Physical Chemistry A, Vol. 121, Issue 23 https://doi.org/10.1021/acs.jpca.7b02991	journal	June 2017
Direct Coherent Raman Temperature Imaging and Wideband Chemical Detection in a Hydrocarbon Flat Flame Bohlin, Alexis; Kliewer, Christopher J. The Journal of Physical Chemistry Letters, Vol. 6, Issue 4 https://doi.org/10.1021/acs.jpclett.5b00014	journal	February 2015
Recent Applications of Synchrotron VUV Photoionization Mass Spectrometry: Insight into Combustion Chemistry Li, Yuyang; Qi, Fei Accounts of Chemical Research, Vol. 43, Issue 1 https://doi.org/10.1021/ar900130b	journal	January 2010
Computer Generation of Molecular Structures by the SMOG Program Molchanova, M. S.; Shcherbukhin, V. V.; Zefirov, N. S. Journal of Chemical Information and Computer Sciences, Vol. 36, Issue 4 https://doi.org/10.1021/ci950393z	journal	January 1996
Polycyclic Aromatic Hydrocarbons Identified in Soot Extracts from Domestic Coal-Burning Stoves of Henan Province, China Wornat, Mary J.; Ledesma, Elmer B.; Sandrowitz, Alyssa K. Environmental Science & Technology, Vol. 35, Issue 10 https://doi.org/10.1021/es001664b	journal	May 2001
Time-Dependent Mass Spectra and Breakdown Graphs. 19. Fluoranthene Ling, Yun; Lifshitz, Chava The Journal of Physical Chemistry, Vol. 99, Issue 28 https://doi.org/10.1021/j100028a006	journal	July 1995
High-temperature stabilities of hydrocarbons Stein, Stephen E.; Fahr, A. The Journal of Physical Chemistry, Vol. 89, Issue 17 https://doi.org/10.1021/j100263a027	journal	August 1985
Identification and Chemistry of C ₄ H ₃ and C ₄ H ₅ Isomers in Fuel-Rich Flames Hansen, Nils; Klippenstein, Stephen J.; Taatjes, Craig A. The Journal of Physical Chemistry A, Vol. 110, Issue 10 https://doi.org/10.1021/jp056769l	journal	March 2006
Formation Mechanism of Polycyclic Aromatic Hydrocarbons beyond the Second Aromatic Ring Kislov, V. V.; Sadovnikov, A. I.; Mebel, A. M. The Journal of Physical Chemistry A, Vol. 117, Issue 23 https://doi.org/10.1021/jp402481y	journal	May 2013
Intermolecular Potential Calculations for Polynuclear Aromatic Hydrocarbon Clusters Herdman, Jennifer D.; Miller, J. Houston The Journal of Physical Chemistry A, Vol. 112, Issue 28 https://doi.org/10.1021/jp800483h	journal	July 2008
Exploring the Role of PAHs in the Formation of Soot: Pyrene Dimerization Sabbah, Hassan; Biennier, Ludovic; Klippenstein, Stephen J. The Journal of Physical Chemistry Letters, Vol. 1, Issue 19 https://doi.org/10.1021/jz101033t	journal	September 2010
A VUV Photoionization Study of the Formation of the Indene Molecule and Its Isomers Zhang, Fangtong; Kaiser, Ralf I.; Kislov, Vadim V. The Journal of Physical Chemistry Letters, Vol. 2, Issue 14 https://doi.org/10.1021/jz200715u	journal	June 2011
Reaction mechanism of soot formation in flames Frenklach, Michael Physical Chemistry Chemical Physics, Vol. 4, Issue 11 https://doi.org/10.1039/b110045a	journal	February 2002
Synchrotron photoionization measurements of combustion intermediates: Photoionization efficiency and identification of C3H2 isomers TaatjesJILA visiting fellow, Septem, Craig A.; Klippenstein, Stephen J.; Hansen, Nils Physical Chemistry Chemical Physics, Vol. 7, Issue 5 https://doi.org/10.1039/b417160h	journal	January 2005
A highly efficient growth mechanism of polycyclic aromatic hydrocarbons Shukla, Bikau; Koshi, Mitsuo Physical Chemistry Chemical Physics, Vol. 12, Issue 10 https://doi.org/10.1039/b919644g	journal	January 2010
Photoionization mass spectrometer for studies of flame chemistry with a synchrotron light source Cool, Terrill A.; McIlroy, Andrew; Qi, Fei Review of Scientific Instruments, Vol. 76, Issue 9 https://doi.org/10.1063/1.2010307	journal	September 2005
Atmospheric brown clouds: Impacts on South Asian climate and hydrological cycle Ramanathan, V.; Chung, C.; Kim, D. Proceedings of the National Academy of Sciences, Vol. 102, Issue 15 https://doi.org/10.1073/pnas.0500656102	journal	March 2005
Formation and emission of large furans and oxygenated hydrocarbons from flames Johansson, K. Olof; Dillstrom, Tyler; Monti, Matteo Proceedings of the National Academy of Sciences, Vol. 113, Issue 30 https://doi.org/10.1073/pnas.1604772113	journal	July 2016
Numerical Characterization of Particle Beam Collimation: Part II Integrated Aerodynamic-Lens–Nozzle System Zhang, Xuefeng; Smith, Kenneth A.; Worsnop, Douglas R. Aerosol Science and Technology, Vol. 38, Issue 6 https://doi.org/10.1080/02786820490479833	journal	June 2004
Hydrocarbon Nanoparticles Formed in Flames and Diesel Engines Dobbins, Richard A. Aerosol Science and Technology, Vol. 41, Issue 5 https://doi.org/10.1080/02786820701225820	journal	April 2007
Transmission Efficiency of an Aerodynamic Focusing Lens System: Comparison of Model Calculations and Laboratory Measurements for the Aerodyne Aerosol Mass Spectrometer Liu, Peter S. K.; Deng, Rensheng; Smith, Kenneth A. Aerosol Science and Technology, Vol. 41, Issue 8 https://doi.org/10.1080/02786820701422278	journal	July 2007
Aerosols, Climate, and the Hydrological Cycle Ramanathan, V. Science, Vol. 294, Issue 5549 https://doi.org/10.1126/science.1064034	journal	December 2001
Climate Effects of Black Carbon Aerosols in China and India Menon, S. Science, Vol. 297, Issue 5590 https://doi.org/10.1126/science.1075159	journal	September 2002
Enols Are Common Intermediates in Hydrocarbon Oxidation Taatjes, C. A. Science, Vol. 308, Issue 5730 https://doi.org/10.1126/science.1112532	journal	June 2005
Simultaneously Mitigating Near-Term Climate Change and Improving Human Health and Food Security Shindell, D.; Kuylenstierna, J. C. I.; Vignati, E. Science, Vol. 335, Issue 6065 https://doi.org/10.1126/science.1210026	journal	January 2012
Tropospheric Air Pollution: Ozone, Airborne Toxics, Polycyclic Aromatic Hydrocarbons, and Particles Finlayson-Pitts, B. J. Science, Vol. 276, Issue 5315 https://doi.org/10.1126/science.276.5315.1045	journal	May 1997
Single- and double-ionization potentials of polycyclic aromatic hydrocarbons and fullerenes by photon and electron impact Tobita, S.; Leach, S.; Jochims, H. W. Canadian Journal of Physics, Vol. 72, Issue 11-12 https://doi.org/10.1139/p94-138	journal	November 1994
Formation of Oxygenated and Hydrocarbon Intermediates in Premixed Combustion of 2-Methylfuran Moshammer, Kai; Lucassen, Arnas; Togbé, Casimir Zeitschrift für Physikalische Chemie, Vol. 229, Issue 4 https://doi.org/10.1515/zpch-2014-0606	journal	January 2015

Cited By (5)

Spatial dependence of the growth of polycyclic aromatic compounds in an ethylene counterflow flame Wang, Qi; Elvati, Paolo; Kim, Doohyun Carbon, Vol. 149 https://doi.org/10.1016/j.carbon.2019.03.017	journal	August 2019
Selective identification of cyclopentaring-fused PAHs and side-substituted PAHs in a low pressure premixed sooting flame by photoelectron photoion coincidence spectroscopy Mercier, X.; Faccinetto, A.; Batut, S. Physical Chemistry Chemical Physics, Vol. 22, Issue 28 https://doi.org/10.1039/d0cp02740e	journal	January 2020
Influences of the molecular fuel structure on combustion reactions towards soot precursors in selected alkane and alkene flames Ruwe, Lena; Moshammer, Kai; Hansen, Nils Physical Chemistry Chemical Physics, Vol. 20, Issue 16 https://doi.org/10.1039/c7cp07743b	journal	January 2018
An experimental study of indene pyrolysis with synchrotron vacuum ultraviolet photoionization mass spectrometry Jin, Hanfeng; Yang, Jiuzhong; Xing, Lili Physical Chemistry Chemical Physics, Vol. 21, Issue 10 https://doi.org/10.1039/c8cp07285j	journal	January 2019
Resonance-stabilized hydrocarbon-radical chain reactions may explain soot inception and growth Johansson, K. O.; Head-Gordon, M. P.; Schrader, P. E. Science, Vol. 361, Issue 6406 https://doi.org/10.1126/science.aat3417	journal	September 2018

Similar Records

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

Journal Article · Tue Oct 11 20:00:00 EDT 2016 · Proceedings of the Combustion Institute · OSTI ID:1379642

Gas-Phase Synthesis of Coronene through Stepwise Directed Ring Annulation

Journal Article · Tue Jul 04 20:00:00 EDT 2023 · Journal of the American Chemical Society · OSTI ID:1989589

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Critical Assessment of Photoionization Efficiency Measurements for Characterization of Soot-Precursor Species

Citation Formats

References (57)

Cited By (5)

Similar Records

Related Subjects