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.

Keywords

• oxymethylene dimethyl ether
• soot
• molecular dynamics
• chemical reaction