A Hierarchical and Comparative Kinetic Modeling Study of C₁ − C₂ Hydrocarbon and Oxygenated Fuels

Abstract

A detailed chemical kinetic mechanism has been developed to describe the oxidation of small hydrocarbon and oxygenated hydrocarbon species. The reactivity of these small fuels and intermediates is of critical importance in understanding and accurately describing the combustion characteristics, such as ignition delay time, flame speed, and emissions of practical fuels. The chosen rate expressions have been assembled through critical evaluation of the literature, with minimum optimization performed. The mechanism has been validated over a wide range of initial conditions and experimental devices, including flow reactor, shock tube, jet‐stirred reactor, and flame studies. The current mechanism contains accurate kinetic descriptions for saturated and unsaturated hydrocarbons, namely methane, ethane, ethylene, and acetylene, and oxygenated species; formaldehyde, methanol, acetaldehyde, and ethanol.

A computational study of ethylene–air sooting flames: Effects of large polycyclic aromatic hydrocarbons

“…The mechanism was built based on the latest Aramco Mech 1.0 validated for C1-C2 fuels [28], augmented with kinetic pathways of PAH formation up to A7 [22]. A reduced mechanism was also developed using the DRG technique [30].…”

“…The KAUST-Aramco PAH Mech 1.0 utilizes the comprehensively validated AramcoMech 1.3 C 0 -C 2 chemistry developed by NUIG [28], and extends up to reactions involving benzene (C 6 H 6 or A1). This mechanism contains accurate chemical kinetics for the combustion of saturated and unsaturated hydrocarbons, namely methane, ethane, ethylene, and acetylene, as well as oxygenated species, such as formaldehyde, methanol, acetaldehyde, and ethanol.…”

“…New comprehensive detailed and reduced reaction mechanisms were built from AramcoMech 1.3 [28] for gas-phase reactions for the fuels up to C2, which is coupled with a chemical pathways for PAH soot precursors up to A7. MOMIC was employed as a soot aerosol model.…”

Experimental and kinetic modeling study of the shock tube ignition of a large oxygenated fuel: Tri-propylene glycol mono-methyl ether

“…To update the mechanism, we first revised the C 1 -C 4 chemistry and the high-temperature reactions of TPGME. The C 1 -C 4 chemistry has been adopted from AramcoMech1.3 [15]. The high-temperature reactions of TPGME have also been updated from a previous TPGME mechanism [11].…”

“…The C 1 -C 4 species thermodynamic parameters were taken from AramcoMech1.3 [15]. The THERM [26] software was used to compute the thermochemical properties of TPGME-related species.…”