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High pressure oxidation of NH3/n-heptane mixtures

Thorsen, Lauge S. ; Jensen, Malene S.T. ; Pullich, Mille S. ; Christensen, Jakob M. ; Hashemi, Hamid ; Glarborg, Peter ; Alekseev, Vladimir A. LU ; Nilsson, Elna J.K. LU orcid ; Wang, Ziyu and Mei, Bowen , et al. (2023) In Combustion and Flame 254.
Abstract

Oxidation of NH3/n-heptane mixtures at pressures up to 100 atm and temperatures of 400–900 K was characterized experimentally in a laminar flow reactor and a jet-stirred reactor. A detailed chemical kinetic model was developed, updating the hydrogen and amine subsets and introducing a subset for the chemical coupling with emphasis on the NH2+n-heptane reaction. The kinetic model provided a good prediction of the ignition delay times measured in a rapid compression machine by Yu et al. (Combust. Flame 217 (2020) 2–11) as well as the high pressure experimental data obtained in the present work. The results show that it is important to include updated rate constants for NH2 + HO2 and... (More)

Oxidation of NH3/n-heptane mixtures at pressures up to 100 atm and temperatures of 400–900 K was characterized experimentally in a laminar flow reactor and a jet-stirred reactor. A detailed chemical kinetic model was developed, updating the hydrogen and amine subsets and introducing a subset for the chemical coupling with emphasis on the NH2+n-heptane reaction. The kinetic model provided a good prediction of the ignition delay times measured in a rapid compression machine by Yu et al. (Combust. Flame 217 (2020) 2–11) as well as the high pressure experimental data obtained in the present work. The results show that it is important to include updated rate constants for NH2 + HO2 and NH2 + n-C7H16 to obtain reliable predictions for ignition and oxidation of NH3/n-heptane mixtures at high pressure. The effectiveness of implementing analogy rules for determining the rate constant of the key reaction NH2 + n-C7H16 was confirmed by the observed results.

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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Detailed Kinetic Mechanism, Flow reactor, Ignition delay time, N-heptane/NH, Perfectly stirred reactor
in
Combustion and Flame
volume
254
article number
112785
publisher
Elsevier
external identifiers
  • scopus:85159284863
ISSN
0010-2180
DOI
10.1016/j.combustflame.2023.112785
language
English
LU publication?
yes
id
53608212-33ec-482f-87e1-8d15903aed4b
date added to LUP
2023-08-10 10:19:28
date last changed
2023-11-21 17:01:56
@article{53608212-33ec-482f-87e1-8d15903aed4b,
  abstract     = {{<p>Oxidation of NH<sub>3</sub>/n-heptane mixtures at pressures up to 100 atm and temperatures of 400–900 K was characterized experimentally in a laminar flow reactor and a jet-stirred reactor. A detailed chemical kinetic model was developed, updating the hydrogen and amine subsets and introducing a subset for the chemical coupling with emphasis on the NH<sub>2</sub>+n-heptane reaction. The kinetic model provided a good prediction of the ignition delay times measured in a rapid compression machine by Yu et al. (Combust. Flame 217 (2020) 2–11) as well as the high pressure experimental data obtained in the present work. The results show that it is important to include updated rate constants for NH<sub>2</sub> + HO<sub>2</sub> and NH<sub>2</sub> + n-C<sub>7</sub>H<sub>16</sub> to obtain reliable predictions for ignition and oxidation of NH<sub>3</sub>/n-heptane mixtures at high pressure. The effectiveness of implementing analogy rules for determining the rate constant of the key reaction NH<sub>2</sub> + n-C<sub>7</sub>H<sub>16</sub> was confirmed by the observed results.</p>}},
  author       = {{Thorsen, Lauge S. and Jensen, Malene S.T. and Pullich, Mille S. and Christensen, Jakob M. and Hashemi, Hamid and Glarborg, Peter and Alekseev, Vladimir A. and Nilsson, Elna J.K. and Wang, Ziyu and Mei, Bowen and Liu, Ning and Ju, Yiguang}},
  issn         = {{0010-2180}},
  keywords     = {{Detailed Kinetic Mechanism; Flow reactor; Ignition delay time; N-heptane/NH; Perfectly stirred reactor}},
  language     = {{eng}},
  publisher    = {{Elsevier}},
  series       = {{Combustion and Flame}},
  title        = {{High pressure oxidation of NH<sub>3</sub>/n-heptane mixtures}},
  url          = {{http://dx.doi.org/10.1016/j.combustflame.2023.112785}},
  doi          = {{10.1016/j.combustflame.2023.112785}},
  volume       = {{254}},
  year         = {{2023}},
}