A wide range experimental study and further development of a kinetic model describing propane oxidation

Zhu, Long; Panigrahy, Snehasish; Elliott, Sarah N.; Klippenstein, Stephen J.; Baigmohammadi, Mohammadreza; Mohamed, A. El-Sabor; Hargis, Joshua W.; Alturaifi, Sulaiman; Mathieu, Olivier; Petersen, Eric L.; Heufer, Karl Alexander; Ramalingam, Ajoy; Wang, Zhandong; Curran, Henry J.

doi:10.1016/j.combustflame.2022.112562

A wide range experimental study and further development of a kinetic model describing propane oxidation

Journal Article · Sun Dec 18 00:00:00 EST 2022 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2022.112562· OSTI ID:2403482

^[1]; ^[2]; Elliott, Sarah N. ^[3]; ^[3]; ^[4]; ^[5]; ^[6]; ^[6]; Mathieu, Olivier ^[6]; Petersen, Eric L. ^[6]; ^[7]; Ramalingam, Ajoy ^[7]; ^[8]; ^[4]

Univ. of Science and Technology of China, Hefei (China). National Synchrotron Radiation Laboratory (NSRL)
University of Galway (Ireland); Indian Institute of Technology Delhi (India)
Argonne National Laboratory (ANL), Argonne, IL (United States)
University of Galway (Ireland)
University of Galway (Ireland); Assiut University (Egypt)
Texas A & M Univ., College Station, TX (United States)
RWTH Aachen Univ. (Germany)
Univ. of Science and Technology of China, Hefei (China). National Synchrotron Radiation Laboratory (NSRL); Univ. of Science and Technology of China, Hefei (China)

This work presents an experimental and kinetic modeling study of propane oxidation. Ignition delay times of propane were measured in a high-pressure shock tube and in rapid compression machines in the temperature range 689 - 1700 K at equivalence ratios of 0.5, 1.0 and 2.0 in 'air', for a wide range of pressures from 20 to 90 bar. CO and H₂O mole fraction profiles for propane oxidation were measured in a shock tube behind reflected shock waves in the temperature range 1370-1840 K at equivalence ratios of 0.5, 1.0 and 2.0 and at a pressure of approximately 1.3 atm. Moreover, propane oxidation was studied using a jet-stirred reactor coupled to a synchrotron vacuum ultraviolet photoionization mass spectrometer at low temperatures in the range 565 - 690 K and at a pressure of 1 atm. Further, this wide range of experimental datasets for propane oxidation was used to reoptimize and update our previous kinetic mechanisms, AramcoMech3.0 and NUIGMech1.1. In the current mechanism, NUIGMech1.3, the thermo-chemical parameters of all species relevant to low-temperature propane oxidation chemistry, including propyl-peroxyl, hydroperoxyl-propyl, hydroperoxyl-propyl-peroxyl, and carbonyl-hydroperoxide radicals, are updated based on newly calculated values at the CCSD(T)-F12/TZ-F12//B2PLYPD3/TZ///B2PLYP-D3/TZ level of theory. The improvements made in the thermochemical values and in the kinetic parameters for the low-temperature propane oxidation reactions in NUIGMech1.3 result in better model agreement with the new IDTs and speciation data, including carbon monoxide, formaldehyde, propene, acetaldehyde and various minor products such as ethylene, acetic acid, acrolein as well as various hydroperoxide and cyclic ether species.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: National Natural Science Foundation of China; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2403482

Journal Information:: Combustion and Flame, Journal Name: Combustion and Flame Vol. 248; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Detailed kinetic mechanism
Jet-stirred reactor
Propane
Rapid compression machine
Shock tube

A wide range experimental study and further development of a kinetic model describing propane oxidation

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