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

TLDR

The reactivity of small fuels and intermediates is critical for accurately describing combustion characteristics such as ignition delay, flame speed, and emissions of practical fuels. The authors assembled a kinetic mechanism by critically evaluating literature rate expressions with minimal optimization, providing accurate descriptions for saturated and unsaturated hydrocarbons (methane, ethane, ethylene, acetylene) and oxygenated species (formaldehyde, methanol, acetaldehyde, ethanol). A detailed kinetic mechanism for the oxidation of small hydrocarbon and oxygenated species was developed and validated across diverse conditions and experimental devices, including flow reactors, shock tubes, jet‑stirred reactors, and flame studies.

Abstract

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.