Thermal decomposition of vegetable insulating oils from reactive molecular dynamics

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...