Main sources of uncertainty in recent methanol/NOx combustion models

The performance of 17 recent detailed reaction mechanisms describing the interactions methanol and formaldehyde with nitrogen oxides in combustion systems was investigated based on large number literature experimental data covering a wide range conditions. This collection consists 2552 points concentration profiles 243 datasets measured jet stirred reactors, tubular flow shock tubes. two best were found to be Shrestha-2019 Glarborg-2018 mechanisms, which selected for further investigations. Two additional created via replacement hydrogen, syngas, submechanisms, parameters nine N/H/O reactions ones from our previous mechanism optimization studies. Local sensitivity analysis kinetic thermodynamic (Arrhenius A-factors, heat capacities, standard enthalpies formation, molar entropies) these four carried out. results good agreement most sensitive belong neat or oxidation. important interaction between C1 species NOx are hydrogen-abstraction CH3OH + NO2 = HONO CH2OH CH2O HCO. properties capacities OH, NO, HONO, NO2, formation entropies have also significant sensitivities. According local uncertainty parameters, rate coefficients chemistry highest contribution overall simulation results, especially those above. caused by is due capacity HNO, HO2, some other species, whereas contributions all negligible.