n-Heptane cool flame chemistry: Unraveling intermediate species measured in a stirred reactor and motored engine

Zhandong Wang; Bingjie Chen; Kai Moshammer; Denisia M. Popolan-Vaida; Salim Sioud; Vijai Shankar Bhavani Shankar; David Vuilleumier; Tao Tao; Lena Ruwe; Eike Bräuer; Nils Hansen; Philippe Dagaut; Katharina Kohse-Höinghaus; Misjudeen A. Raji; S. Mani Sarathy

n-Heptane cool flame chemistry: Unraveling intermediate species measured in a stirred reactor and motored engine

Zhandong Wang^*, Bingjie Chen, Kai Moshammer, Denisia M. Popolan-Vaida, Salim Sioud, Vijai Shankar Bhavani Shankar, David Vuilleumier, Tao Tao, Lena Ruwe, Eike Bräuer, Nils Hansen, Philippe Dagaut, Katharina Kohse-Höinghaus, Misjudeen A. Raji, S. Mani Sarathy

^*Corresponding author for this work

Research output: Contribution to conference › Paper › peer-review

Abstract

This work identifies classes of cool flame intermediates from nheptane low-temperature oxidation (e.g., < 750 K) in a jet-stirred reactor (JSR) and a cooperative fuel research (CFR) engine. The sampled species from the JSR were analyzed using a synchrotron vacuum ultraviolet radiation photoionization time-of-flight molecular-beam mass spectrometer and an atmospheric pressure chemical ionization orbitrap mass spectrometer; the latter was also used to analyze the sampled species from the CFR engine. The products can be classified by species with molecular formulas of C7H14Ox (x=0-5), C7H12Ox (x=0-4), C7H10Ox (x=0-4), CnH2n (n=2-6), CnH2n-2 (n=4-6), CnH2n+2O (n=1-4, 6), CnH2nO (n=1-6), CnH2n-2O (n=2-6), CnH2n-4O (n=4-6), CnH2n+2O2 (n=0-4, 7), CnH2nO2 (n=1-6), CnH2n-2O2 (n=2-6), CnH2n-4O2 (n=4-7), and CnH2nO3 (n=3-6). The identified intermediate species include mainly alkene, dienes, aldehyde/keto compounds, olefinic aldehyde/keto compounds, diones, cyclic ethers, peroxides, acids, and alcohols/ethers. Reaction pathways forming intermediates with the same carbon number as n-heptane are proposed and discussed. These experimental results should be helpful in the development of kinetic models for n-heptane and longer-chain alkanes.

Original language	English (US)
State	Published - 2017
Event	11th Asia-Pacific Conference on Combustion, ASPACC 2017 - Sydney, Australia Duration: Dec 10 2017 → Dec 14 2017

Conference

Conference	11th Asia-Pacific Conference on Combustion, ASPACC 2017
Country/Territory	Australia
City	Sydney
Period	12/10/17 → 12/14/17

Bibliographical note

Funding Information:
This work was initiated by the Clean Combustion Research Center with funding from King Abdullah University of Science and Technology (KAUST) and Saudi Aramco under the FUELCOM program. Research reported in this publication was also supported by competitive research funding from KAUST. The work of N.H. and K.M. was supported by Division of Chemical Sciences, Geosciences and Biosciences, BES/USDOE. D.M.P.V. was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02-05CH11231, the gas phase chemical physics program through the Chemical Sciences Division of Lawrence Berkeley National Laboratory (LBNL). L.R., E.B., and K.K.H. are grateful for German DFG project under contract KO1363/31-1. P.D. has received funding from European Research Council under FP7/2007-2013/ERC grant 291049-2G-CSafe. Tao Tao is supported by China Scholarship Council (Grant No. 201506210349). Sandia is a multi-mission laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration under contract DE-AC04-94-AL85000. The Advanced Light Source is supported by the Director, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231

ASJC Scopus subject areas

Condensed Matter Physics
Energy Engineering and Power Technology
Fuel Technology
Chemical Engineering(all)

Cite this

Wang, Z., Chen, B., Moshammer, K., Popolan-Vaida, D. M., Sioud, S., Shankar, V. S. B., Vuilleumier, D., Tao, T., Ruwe, L., Bräuer, E., Hansen, N., Dagaut, P., Kohse-Höinghaus, K., Raji, M. A., & Sarathy, S. M. (2017). n-Heptane cool flame chemistry: Unraveling intermediate species measured in a stirred reactor and motored engine. Paper presented at 11th Asia-Pacific Conference on Combustion, ASPACC 2017, Sydney, Australia.

@conference{5c79a240c36f45cd9b0e2d1e5871a721,

title = "n-Heptane cool flame chemistry: Unraveling intermediate species measured in a stirred reactor and motored engine",

abstract = "This work identifies classes of cool flame intermediates from nheptane low-temperature oxidation (e.g., < 750 K) in a jet-stirred reactor (JSR) and a cooperative fuel research (CFR) engine. The sampled species from the JSR were analyzed using a synchrotron vacuum ultraviolet radiation photoionization time-of-flight molecular-beam mass spectrometer and an atmospheric pressure chemical ionization orbitrap mass spectrometer; the latter was also used to analyze the sampled species from the CFR engine. The products can be classified by species with molecular formulas of C7H14Ox (x=0-5), C7H12Ox (x=0-4), C7H10Ox (x=0-4), CnH2n (n=2-6), CnH2n-2 (n=4-6), CnH2n+2O (n=1-4, 6), CnH2nO (n=1-6), CnH2n-2O (n=2-6), CnH2n-4O (n=4-6), CnH2n+2O2 (n=0-4, 7), CnH2nO2 (n=1-6), CnH2n-2O2 (n=2-6), CnH2n-4O2 (n=4-7), and CnH2nO3 (n=3-6). The identified intermediate species include mainly alkene, dienes, aldehyde/keto compounds, olefinic aldehyde/keto compounds, diones, cyclic ethers, peroxides, acids, and alcohols/ethers. Reaction pathways forming intermediates with the same carbon number as n-heptane are proposed and discussed. These experimental results should be helpful in the development of kinetic models for n-heptane and longer-chain alkanes.",

author = "Zhandong Wang and Bingjie Chen and Kai Moshammer and Popolan-Vaida, {Denisia M.} and Salim Sioud and Shankar, {Vijai Shankar Bhavani} and David Vuilleumier and Tao Tao and Lena Ruwe and Eike Br{\"a}uer and Nils Hansen and Philippe Dagaut and Katharina Kohse-H{\"o}inghaus and Raji, {Misjudeen A.} and Sarathy, {S. Mani}",

note = "Funding Information: This work was initiated by the Clean Combustion Research Center with funding from King Abdullah University of Science and Technology (KAUST) and Saudi Aramco under the FUELCOM program. Research reported in this publication was also supported by competitive research funding from KAUST. The work of N.H. and K.M. was supported by Division of Chemical Sciences, Geosciences and Biosciences, BES/USDOE. D.M.P.V. was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02-05CH11231, the gas phase chemical physics program through the Chemical Sciences Division of Lawrence Berkeley National Laboratory (LBNL). L.R., E.B., and K.K.H. are grateful for German DFG project under contract KO1363/31-1. P.D. has received funding from European Research Council under FP7/2007-2013/ERC grant 291049-2G-CSafe. Tao Tao is supported by China Scholarship Council (Grant No. 201506210349). Sandia is a multi-mission laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration under contract DE-AC04-94-AL85000. The Advanced Light Source is supported by the Director, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231; 11th Asia-Pacific Conference on Combustion, ASPACC 2017 ; Conference date: 10-12-2017 Through 14-12-2017",

year = "2017",

language = "English (US)",

}

Wang, Z, Chen, B, Moshammer, K, Popolan-Vaida, DM, Sioud, S , Shankar, VSB, Vuilleumier, D, Tao, T, Ruwe, L, Bräuer, E, Hansen, N, Dagaut, P, Kohse-Höinghaus, K, Raji, MA & Sarathy, SM 2017, 'n-Heptane cool flame chemistry: Unraveling intermediate species measured in a stirred reactor and motored engine', Paper presented at 11th Asia-Pacific Conference on Combustion, ASPACC 2017, Sydney, Australia, 12/10/17 - 12/14/17.

TY - CONF

T1 - n-Heptane cool flame chemistry

T2 - 11th Asia-Pacific Conference on Combustion, ASPACC 2017

AU - Wang, Zhandong

AU - Chen, Bingjie

AU - Moshammer, Kai

AU - Popolan-Vaida, Denisia M.

AU - Sioud, Salim

AU - Shankar, Vijai Shankar Bhavani

AU - Vuilleumier, David

AU - Tao, Tao

AU - Ruwe, Lena

AU - Bräuer, Eike

AU - Hansen, Nils

AU - Dagaut, Philippe

AU - Kohse-Höinghaus, Katharina

AU - Raji, Misjudeen A.

AU - Sarathy, S. Mani

N1 - Funding Information: This work was initiated by the Clean Combustion Research Center with funding from King Abdullah University of Science and Technology (KAUST) and Saudi Aramco under the FUELCOM program. Research reported in this publication was also supported by competitive research funding from KAUST. The work of N.H. and K.M. was supported by Division of Chemical Sciences, Geosciences and Biosciences, BES/USDOE. D.M.P.V. was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02-05CH11231, the gas phase chemical physics program through the Chemical Sciences Division of Lawrence Berkeley National Laboratory (LBNL). L.R., E.B., and K.K.H. are grateful for German DFG project under contract KO1363/31-1. P.D. has received funding from European Research Council under FP7/2007-2013/ERC grant 291049-2G-CSafe. Tao Tao is supported by China Scholarship Council (Grant No. 201506210349). Sandia is a multi-mission laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration under contract DE-AC04-94-AL85000. The Advanced Light Source is supported by the Director, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231

PY - 2017

Y1 - 2017

N2 - This work identifies classes of cool flame intermediates from nheptane low-temperature oxidation (e.g., < 750 K) in a jet-stirred reactor (JSR) and a cooperative fuel research (CFR) engine. The sampled species from the JSR were analyzed using a synchrotron vacuum ultraviolet radiation photoionization time-of-flight molecular-beam mass spectrometer and an atmospheric pressure chemical ionization orbitrap mass spectrometer; the latter was also used to analyze the sampled species from the CFR engine. The products can be classified by species with molecular formulas of C7H14Ox (x=0-5), C7H12Ox (x=0-4), C7H10Ox (x=0-4), CnH2n (n=2-6), CnH2n-2 (n=4-6), CnH2n+2O (n=1-4, 6), CnH2nO (n=1-6), CnH2n-2O (n=2-6), CnH2n-4O (n=4-6), CnH2n+2O2 (n=0-4, 7), CnH2nO2 (n=1-6), CnH2n-2O2 (n=2-6), CnH2n-4O2 (n=4-7), and CnH2nO3 (n=3-6). The identified intermediate species include mainly alkene, dienes, aldehyde/keto compounds, olefinic aldehyde/keto compounds, diones, cyclic ethers, peroxides, acids, and alcohols/ethers. Reaction pathways forming intermediates with the same carbon number as n-heptane are proposed and discussed. These experimental results should be helpful in the development of kinetic models for n-heptane and longer-chain alkanes.

AB - This work identifies classes of cool flame intermediates from nheptane low-temperature oxidation (e.g., < 750 K) in a jet-stirred reactor (JSR) and a cooperative fuel research (CFR) engine. The sampled species from the JSR were analyzed using a synchrotron vacuum ultraviolet radiation photoionization time-of-flight molecular-beam mass spectrometer and an atmospheric pressure chemical ionization orbitrap mass spectrometer; the latter was also used to analyze the sampled species from the CFR engine. The products can be classified by species with molecular formulas of C7H14Ox (x=0-5), C7H12Ox (x=0-4), C7H10Ox (x=0-4), CnH2n (n=2-6), CnH2n-2 (n=4-6), CnH2n+2O (n=1-4, 6), CnH2nO (n=1-6), CnH2n-2O (n=2-6), CnH2n-4O (n=4-6), CnH2n+2O2 (n=0-4, 7), CnH2nO2 (n=1-6), CnH2n-2O2 (n=2-6), CnH2n-4O2 (n=4-7), and CnH2nO3 (n=3-6). The identified intermediate species include mainly alkene, dienes, aldehyde/keto compounds, olefinic aldehyde/keto compounds, diones, cyclic ethers, peroxides, acids, and alcohols/ethers. Reaction pathways forming intermediates with the same carbon number as n-heptane are proposed and discussed. These experimental results should be helpful in the development of kinetic models for n-heptane and longer-chain alkanes.

UR - http://www.scopus.com/inward/record.url?scp=85046433704&partnerID=8YFLogxK

M3 - Paper

AN - SCOPUS:85046433704

Y2 - 10 December 2017 through 14 December 2017

ER -

n-Heptane cool flame chemistry: Unraveling intermediate species measured in a stirred reactor and motored engine

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ASJC Scopus subject areas

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