Soot formation analysis of OME (oxymethylene dimethyl ether) using fuel decomposition model by molecular dynamics simulation

Abstract

Oxymethylene dimethyl ether (OME) is a promising carbon neutral fuel for reducing well-to-wheel CO₂ emission and expected to suppress soot formation due to the lack of C-C bond. The present study aims to develop a chemical reaction model to predict soot formation processes of OME₃. Initial reaction processes of OME₃ within 10 ns after the onset of reaction were traced using molecular dynamics simulation under various Φ-T conditions (Φ: equivalence ratio, T: temperature), and reasonably converted to a chemical reaction model. The model was coupled with a conventional soot formation model for paraffinic fuels, which enables to simulate soot formation processes of OME₃. The Φ-T map of soot yield for OME₃ was calculated and it appeared that OME₃ can largely suppress soot formation compared with n-hexane as a paraffin fuel. Reaction path analysis revealed that the formation of unsaturated C2 species for OME₃ is delayed and reduced compared with n-hexane, which leads to the soot suppression effect of OME₃.