The secondary chemistry of synthetic fuel oxymethylene ethers unraveled: Theoretical and kinetic modeling of methoxymethyl formate and formic anhydride decomposition

Replacing fossil fuels by oxymethylene ethers (OMEs) produced from renewable resources could help to reduce the rising CO2 levels. In this work, thermal decomposition chemistry of methoxymethyl formate (CH3OCH2OCHO) and formic anhydride (OCHOCHO) is investigated means a combination quantum chemical calculations kinetic modeling. The latter compounds are two important intermediates formed during synthetic fuel OMEs. Two detailed models developed based on first principles describe radical anhydride, which ultimately incorporated into OME-2 model De Ras et al. (Combustion Flame, 2022). This newly obtained describes experimental measurements for pyrolysis literature significantly better than original study, without any fitting thermodynamic or parameters. More particularly, some minor now satisfactorily reproduced within uncertainty margin 10 mol% relative. Methoxymethyl found be more reactive compared Both reaction pathway analysis sensitivity reveal pathways under conditions.