Chemical Kinetic Data Base for Combustion Chemistry. Part I. Methane and Related Compounds

TLDR

The database provides evaluated kinetic and thermodynamic data for species relevant to methane pyrolysis and combustion, forming a subset of the broader combustion chemistry database. The authors compiled a comprehensive mechanism covering all reactions among key methane‑related species, prioritizing experimental data, using RRKM and BEBO calculations for pressure dependence and hydrogen transfer, and applying detailed balancing or analog estimates when data are missing, over 300–2500 K and 1×10^16–1×10^21 molecules cm⁻³. The database will be updated periodically with new additions and revisions.

Abstract

This document contains evaluated data on the kinetics and thermodynamic properties of species that are of importance in methane pyrolysis and combustion. Specifically, the substances considered include H, H2, O, O2, OH, HO2, H2O2, H2O, CH4, C2H6, HCHO, CO2, CO, HCO, CH3, C2H5, C2H4, C2H3, C2H2, C2H, CH3CO, CH3O2, CH3O, singlet CH2, and triplet CH2. All possible reactions are considered. In arriving at recommended values, first preference is given to experimental measurements. Where data do not exist, a best possible estimate is given. In making extrapolations, extensive use is made RRKM calculations for the pressure dependence of unimolecular processes and the BEBO method for hydrogen transfer reactions. In the total absence of data, recourse is made to the principle of detailed balancing, thermokinetic estimates, or comparisons with analogous reactions. The temperature range covered is 300–2500 K and the density range 1×1016–1×1021 molecules/cm3. This data base forms a subset of the chemical kinetic data base for all combustion chemistry processes. Additions and revisions will be issued periodically.