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

Mariam J. Al Rashidi; Sébastien Thion; Casimir Togbé; Guillaume Dayma; Marco Mehl; Philippe Dagaut; William J. Pitz; Judit Zádor; S. Mani Sarathy

doi:10.1016/j.proci.2016.05.036

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

Mariam J. Al Rashidi^*, Sébastien Thion, Casimir Togbé, Guillaume Dayma, Marco Mehl, Philippe Dagaut, William J. Pitz, Judit Zádor, S. Mani Sarathy

^*Corresponding author for this work

Chemical Engineering

Research output: Contribution to journal › Article › peer-review

40 Scopus citations

Abstract

A detailed kinetic model comprising low- and high-temperature reaction pathways capable of predicting the combustion characteristics of cyclopentane was studied. The simulations reproduced the unique reactivity trend of cyclopentane and the measured concentration profiles of intermediate and product species. Simulation results agreed with the experiments and both showed an increase in reactivity with increasing temperature at φ = 0.5 1.0 and 1.5. For richer conditions cyclopentane concentration profiles exhibit inhibition of reactivity between 850 and 1000 K.

Original language	English (US)
Pages (from-to)	469-477
Number of pages	9
Journal	Proceedings of the Combustion Institute
Volume	36
Issue number	1
DOIs	https://doi.org/10.1016/j.proci.2016.05.036
State	Published - 2017

Bibliographical note

Funding Information:
This work was funded by King Abdullah University of Science and Technology (KAUST) and Saudi Aramco under the FUELCOM program. It was also supported by competitive research funding from KAUST. JZ was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration, under contract DE-AC04-94AL85000. The work at LLNL was supported by the U.S. Department of Energy, Vehicle Technologies Office, program managers Gurpreet Singh and Leo Breton and was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratories under contract DE-AC52-07NA27344.

Keywords

Cyclopentane
Jet stirred rector
Modeling
Species profiles

ASJC Scopus subject areas

General Chemical Engineering
Mechanical Engineering
Physical and Theoretical Chemistry

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10.1016/j.proci.2016.05.036

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

abstract = "A detailed kinetic model comprising low- and high-temperature reaction pathways capable of predicting the combustion characteristics of cyclopentane was studied. The simulations reproduced the unique reactivity trend of cyclopentane and the measured concentration profiles of intermediate and product species. Simulation results agreed with the experiments and both showed an increase in reactivity with increasing temperature at φ = 0.5 1.0 and 1.5. For richer conditions cyclopentane concentration profiles exhibit inhibition of reactivity between 850 and 1000 K.",

keywords = "Cyclopentane, Jet stirred rector, Modeling, Species profiles",

author = "{Al Rashidi}, {Mariam J.} and S{\'e}bastien Thion and Casimir Togb{\'e} and Guillaume Dayma and Marco Mehl and Philippe Dagaut and Pitz, {William J.} and Judit Z{\'a}dor and Sarathy, {S. Mani}",

note = "Funding Information: This work was funded by King Abdullah University of Science and Technology (KAUST) and Saudi Aramco under the FUELCOM program. It was also supported by competitive research funding from KAUST. JZ was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration, under contract DE-AC04-94AL85000. The work at LLNL was supported by the U.S. Department of Energy, Vehicle Technologies Office, program managers Gurpreet Singh and Leo Breton and was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratories under contract DE-AC52-07NA27344.",

year = "2017",

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language = "English (US)",

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AU - Al Rashidi, Mariam J.

AU - Thion, Sébastien

AU - Togbé, Casimir

AU - Dayma, Guillaume

AU - Mehl, Marco

AU - Dagaut, Philippe

AU - Pitz, William J.

AU - Zádor, Judit

AU - Sarathy, S. Mani

N1 - Funding Information: This work was funded by King Abdullah University of Science and Technology (KAUST) and Saudi Aramco under the FUELCOM program. It was also supported by competitive research funding from KAUST. JZ was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration, under contract DE-AC04-94AL85000. The work at LLNL was supported by the U.S. Department of Energy, Vehicle Technologies Office, program managers Gurpreet Singh and Leo Breton and was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratories under contract DE-AC52-07NA27344.

PY - 2017

Y1 - 2017

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AB - A detailed kinetic model comprising low- and high-temperature reaction pathways capable of predicting the combustion characteristics of cyclopentane was studied. The simulations reproduced the unique reactivity trend of cyclopentane and the measured concentration profiles of intermediate and product species. Simulation results agreed with the experiments and both showed an increase in reactivity with increasing temperature at φ = 0.5 1.0 and 1.5. For richer conditions cyclopentane concentration profiles exhibit inhibition of reactivity between 850 and 1000 K.

KW - Cyclopentane

KW - Jet stirred rector

KW - Modeling

KW - Species profiles

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

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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