Elucidating reactivity regimes in cyclopentane oxidation: Jet stirred reactor experiments, computational chemistry, and kinetic modeling

Al Rashidi, Mariam J.; Thion, Sebastien; Togbe, Casimir; Dayma, Guillaume; Mehl, Marco; Dagaut, Philippe; Pitz, William J.; Zador, Judit; Sarathy, S. Mani

doi:10.1016/j.proci.2016.05.036

Title: Elucidating reactivity regimes in cyclopentane oxidation: Jet stirred reactor experiments, computational chemistry, and kinetic modeling

Abstract

This study is concerned with the identification and quantification of species generated during the combustion of cyclopentane in a jet stirred reactor (JSR). Experiments were carried out for temperatures between 740 and 1250 K, equivalence ratios from 0.5 to 3.0, and at an operating pressure of 10 atm. The fuel concentration was kept at 0.1% and the residence time of the fuel/O2/N2 mixture was maintained at 0.7 s. The reactant, product, and intermediate species concentration profiles were measured using gas chromatography and Fourier transform infrared spectroscopy. The concentration profiles of cyclopentane indicate inhibition of reactivity between 850–1000 K for φ = 2.0 and φ = 3.0. This behavior is interesting, as it has not been observed previously for other fuel molecules, cyclic or non-cyclic. A kinetic model including both low- and high-temperature reaction pathways was developed and used to simulate the JSR experiments. The pressure-dependent rate coefficients of all relevant reactions lying on the PES of cyclopentyl + O2, as well as the C–C and C–H scission reactions of the cyclopentyl radical were calculated at the UCCSD(T)-F12b/cc-pVTZ-F12//M06-2X/6-311++G(d,p) level of theory. The simulations reproduced the unique reactivity trend of cyclopentane and the measured concentration profiles of intermediate and product species. Sensitivitymore »« less

Authors:

^[1]; Thion, Sebastien ^[2]; Togbe, Casimir ^[2]; Dayma, Guillaume ^[2]; Mehl, Marco ^[3]; Dagaut, Philippe ^[2]; Pitz, William J. ^[3]; Zador, Judit ^[4]; Sarathy, S. Mani ^[1]

King Abdullah Univ. of Science and Technology (KAUST), Thuwal (Saudi Arabia)
CNRS-INSIS, Orleans Cedex (France)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Publication Date:: Wed Jun 22 00:00:00 EDT 2016

Research Org.:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO)

OSTI Identifier:: 1259489

Alternate Identifier(s):: OSTI ID: 1378505; OSTI ID: 1397890

Report Number(s):: SAND-2016-4957J; LLNL-JRNL-680022
Journal ID: ISSN 1540-7489; 640736

Grant/Contract Number:: AC04-94AL85000; AC52-07NA27344

Resource Type:: Accepted Manuscript

Journal Name:: Proceedings of the Combustion Institute

Additional Journal Information:: Journal Volume: 36; Journal Issue: 1; Journal ID: ISSN 1540-7489

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Cyclopentane; Jet stirred rector; Species profiles; Modeling; 30 DIRECT ENERGY CONVERSION; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY

Citation Formats


                    Al Rashidi, Mariam J., Thion, Sebastien, Togbe, Casimir, Dayma, Guillaume, Mehl, Marco, Dagaut, Philippe, Pitz, William J., Zador, Judit, and Sarathy, S. Mani. Elucidating reactivity regimes in cyclopentane oxidation: Jet stirred reactor experiments, computational chemistry, and kinetic modeling.  United States: N. p., 2016. 
Web.  doi:10.1016/j.proci.2016.05.036.

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                    Al Rashidi, Mariam J., Thion, Sebastien, Togbe, Casimir, Dayma, Guillaume, Mehl, Marco, Dagaut, Philippe, Pitz, William J., Zador, Judit, & Sarathy, S. Mani. Elucidating reactivity regimes in cyclopentane oxidation: Jet stirred reactor experiments, computational chemistry, and kinetic modeling.  United States.  https://doi.org/10.1016/j.proci.2016.05.036

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                    Al Rashidi, Mariam J., Thion, Sebastien, Togbe, Casimir, Dayma, Guillaume, Mehl, Marco, Dagaut, Philippe, Pitz, William J., Zador, Judit, and Sarathy, S. Mani. Wed .  
"Elucidating reactivity regimes in cyclopentane oxidation: Jet stirred reactor experiments, computational chemistry, and kinetic modeling".  United States.  https://doi.org/10.1016/j.proci.2016.05.036.  https://www.osti.gov/servlets/purl/1259489.

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@article{osti_1259489,

  title        = {Elucidating reactivity regimes in cyclopentane oxidation: Jet stirred reactor experiments, computational chemistry, and kinetic modeling},

  author       = {Al Rashidi, Mariam J. and Thion, Sebastien and Togbe, Casimir and Dayma, Guillaume and Mehl, Marco and Dagaut, Philippe and Pitz, William J. and Zador, Judit and Sarathy, S. Mani},

  abstractNote = {This study is concerned with the identification and quantification of species generated during the combustion of cyclopentane in a jet stirred reactor (JSR). Experiments were carried out for temperatures between 740 and 1250 K, equivalence ratios from 0.5 to 3.0, and at an operating pressure of 10 atm. The fuel concentration was kept at 0.1% and the residence time of the fuel/O2/N2 mixture was maintained at 0.7 s. The reactant, product, and intermediate species concentration profiles were measured using gas chromatography and Fourier transform infrared spectroscopy. The concentration profiles of cyclopentane indicate inhibition of reactivity between 850–1000 K for φ = 2.0 and φ = 3.0. This behavior is interesting, as it has not been observed previously for other fuel molecules, cyclic or non-cyclic. A kinetic model including both low- and high-temperature reaction pathways was developed and used to simulate the JSR experiments. The pressure-dependent rate coefficients of all relevant reactions lying on the PES of cyclopentyl + O2, as well as the C–C and C–H scission reactions of the cyclopentyl radical were calculated at the UCCSD(T)-F12b/cc-pVTZ-F12//M06-2X/6-311++G(d,p) level of theory. The simulations reproduced the unique reactivity trend of cyclopentane and the measured concentration profiles of intermediate and product species. Sensitivity and reaction path analyses indicate that this reactivity trend may be attributed to differences in the reactivity of allyl radical at different conditions, and it is highly sensitive to the C–C/C–H scission branching ratio of the cyclopentyl radical decomposition.},

  doi          = {10.1016/j.proci.2016.05.036},

  journal      = {Proceedings of the Combustion Institute},

  number       = 1,

  volume       = 36,

  place        = {United States},

  year         = {Wed Jun 22 00:00:00 EDT 2016},

  month        = {Wed Jun 22 00:00:00 EDT 2016}

}

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Works referencing / citing this record:

Review of Oxidation of Gasoline Surrogates and Its Components
journal, December 2018

Piehl, J. A.; Zyada, A.; Bravo, L.
Journal of Combustion, Vol. 2018
DOI: 10.1155/2018/8406754

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Title: Elucidating reactivity regimes in cyclopentane oxidation: Jet stirred reactor experiments, computational chemistry, and kinetic modeling

Abstract

Citation Formats

Experimental study of fuel decomposition and hydrocarbon growth processes for cyclohexane and related compounds in nonpremixed flames journal, January 2004

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Determination of and Fuel Structure Effects on Laminar Flame Speeds of C 1 to C 8 Hydrocarbons journal, December 1998

Étude expérimentale et modélisation des réactions d'oxydation du n -pentane et du cyclopentane journal, May 1997

A jet-stirred reactor for kinetic studies of homogeneous gas-phase reactions at pressures up to ten atmospheres (≈1 MPa) journal, March 1986

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Mechanism and Rate Constants for the Decomposition of 1-Pentenyl Radicals † journal, July 2006

Shock tube study of the decomposition of cyclopentyl radicals journal, January 2011

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An experimental and modeling study of the low- and high-temperature oxidation of cyclohexane journal, November 2013

Thermal decomposition of cyclopentane and related compounds journal, June 1978

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Experimental study of fuel decomposition and hydrocarbon growth processes for cyclohexane and related compounds in nonpremixed flames
journal, January 2004

Uniqueness in the low temperature oxidation of cycloalkanes
journal, December 2010

Two-stage ignition in HCCI combustion and HCCI control by fuels and additives
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Shock Tube and Kinetic Modeling Study of Cyclopentane and Methylcyclopentane
journal, December 2014

Experiments and modeling of the autoignition of methylcyclohexane at high pressure
journal, August 2014

Compositional effects on the ignition of FACE gasolines
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Formally direct pathways and low-temperature chain branching in hydrocarbon autoignition: the cyclohexyl + O2 reaction at high pressure
journal, January 2009

Modeling and experimental investigation of methylcyclohexane ignition in a rapid compression machine
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Detailed Chemical Kinetic Modeling of Cyclohexane Oxidation†
journal, May 2007

The autoignition of cyclopentane and cyclohexane in a shock tube
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A shock tube study of cyclopentane and cyclohexane ignition at elevated pressures
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Determination of and Fuel Structure Effects on Laminar Flame Speeds of C ₁ to C ₈ Hydrocarbons
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Étude expérimentale et modélisation des réactions d'oxydation du n -pentane et du cyclopentane
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