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Title: A further experimental and modeling study of acetaldehyde combustion kinetics

Abstract

Acetaldehyde is an important intermediate and a toxic emission in the combustion of fuels, especially for biofuels. To better understand its combustion characteristics, a detailed chemical kinetic model describing the oxidation of acetaldehyde has been developed and comprehensively validated against various types of literature data including laminar flame speeds, oxidation and pyrolysis in shock tubes, chemical structure of premixed flames, and low-temperature oxidation in jet-stirred reactors. To extend the validation range, the chemical structure of a counterflow flame fueled by acetaldehyde at 600 Torr has been measured using vacuum ultra-violet photoionization molecular-beam mass spectrometry. In addition, ignition delay times at 10 atm and 700-1100 K were measured in a rapid compression machine, and a negative temperature coefficient (NTC) behavior was observed. Here, the present kinetic model well reproduces the results of various acetaldehyde combustion experiments covering wide ranges of temperatures (300–2300 K) and pressures (0.02–10 atm), and explains well the observed NTC behavior based on the competition between multiple oxidation pathways for the methyl radicals and their self-recombination forming ethane, a relatively stable species at temperatures below 1000 K.

Authors:
 [1];  [1];  [1];  [1];  [1];  [2];  [3];  [4]; ORCiD logo [1]
  1. Tsinghua Univ., Beijing (People's Republic of China)
  2. Sandia National Lab. (SNL-CA), Livermore, CA (United States); Physikalisch-Technische Bundesanstalt, Braunschweig (Germany)
  3. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
  4. Tsinghua Univ., Beijing (People's Republic of China); Princeton Univ., Princeton, NJ (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1570289
Alternate Identifier(s):
OSTI ID: 1495266
Report Number(s):
SAND-2019-10052J
Journal ID: ISSN 0010-2180; 678833
Grant/Contract Number:  
AC04-94AL85000; AC02-05CH11231; NA0003525
Resource Type:
Accepted Manuscript
Journal Name:
Combustion and Flame
Additional Journal Information:
Journal Volume: 196; Journal Issue: C; Journal ID: ISSN 0010-2180
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Acetaldehyde; Counterflow flame; Ignition delay times; Negative temperature coefficient; Kinetic model

Citation Formats

Tao, Tao, Kang, Shiqing, Sun, Wenyu, Wang, Jiaxing, Liao, Handong, Moshammer, Kai, Hansen, Nils, Law, Chung K., and Yang, Bin. A further experimental and modeling study of acetaldehyde combustion kinetics. United States: N. p., 2018. Web. doi:10.1016/j.combustflame.2018.06.007.
Tao, Tao, Kang, Shiqing, Sun, Wenyu, Wang, Jiaxing, Liao, Handong, Moshammer, Kai, Hansen, Nils, Law, Chung K., & Yang, Bin. A further experimental and modeling study of acetaldehyde combustion kinetics. United States. doi:10.1016/j.combustflame.2018.06.007.
Tao, Tao, Kang, Shiqing, Sun, Wenyu, Wang, Jiaxing, Liao, Handong, Moshammer, Kai, Hansen, Nils, Law, Chung K., and Yang, Bin. Wed . "A further experimental and modeling study of acetaldehyde combustion kinetics". United States. doi:10.1016/j.combustflame.2018.06.007. https://www.osti.gov/servlets/purl/1570289.
@article{osti_1570289,
title = {A further experimental and modeling study of acetaldehyde combustion kinetics},
author = {Tao, Tao and Kang, Shiqing and Sun, Wenyu and Wang, Jiaxing and Liao, Handong and Moshammer, Kai and Hansen, Nils and Law, Chung K. and Yang, Bin},
abstractNote = {Acetaldehyde is an important intermediate and a toxic emission in the combustion of fuels, especially for biofuels. To better understand its combustion characteristics, a detailed chemical kinetic model describing the oxidation of acetaldehyde has been developed and comprehensively validated against various types of literature data including laminar flame speeds, oxidation and pyrolysis in shock tubes, chemical structure of premixed flames, and low-temperature oxidation in jet-stirred reactors. To extend the validation range, the chemical structure of a counterflow flame fueled by acetaldehyde at 600 Torr has been measured using vacuum ultra-violet photoionization molecular-beam mass spectrometry. In addition, ignition delay times at 10 atm and 700-1100 K were measured in a rapid compression machine, and a negative temperature coefficient (NTC) behavior was observed. Here, the present kinetic model well reproduces the results of various acetaldehyde combustion experiments covering wide ranges of temperatures (300–2300 K) and pressures (0.02–10 atm), and explains well the observed NTC behavior based on the competition between multiple oxidation pathways for the methyl radicals and their self-recombination forming ethane, a relatively stable species at temperatures below 1000 K.},
doi = {10.1016/j.combustflame.2018.06.007},
journal = {Combustion and Flame},
number = C,
volume = 196,
place = {United States},
year = {2018},
month = {7}
}