Chemical Effect of H₂O on CH₄ Oxidation during Combustion in O₂/H₂O Environments

The effect of H2O reactivity on CH4 oxidation in O2/H2O combustion was studied using the reactive molecular dynamics (ReaxFF-MD) method. Simulations were performed under fuel-rich, stoichiometric, and fuel-lean conditions at the temperature 2400–3600 K with a high concentration of H2O. The results obtained under fuel-rich conditions showed that replacing N2 gas with H2O inhibited the oxidation rate of CH4 at low temperatures due to equilibrium...