Thermal decomposition of vegetable insulating oils from reactive molecular dynamics

Abstract

Thermal decomposition reaction mechanisms and product distributions of vegetable oils were studied using reactive force field (ReaxFF) molecular dynamics (MD) simulations. The initial decomposition process, initiated by ester bond cleavages, followed by decarboxylation reactions and CC bond cleavages, was suggested by monitoring reaction trajectories and supported via QM calculations. The main decomposition products predicted by ReaxFF method were CH4, C2H2, C2H4, C2H6, C3H6, CO2, CO, H2, H2O, showing a good agreement with experimental results. In addition, the temperature impacts on product distributions were also carried out to determine characteristic products under different conditions. Accordingly, we noted that the most abundant product switched from (CO2 and C2H4) to H2 along with the temperature increasing, which supplied new insights for the thermal decomposition of vegetable insulating oils.