Blending effect between n-decane and toluene in oxidation: a ReaxFF study

We studied dependency of toluene oxidation-blended n-decane on blending ratio and temperature using the reactive molecular dynamics (RMD) simulations with the newly developed reactive force field (ReaxFF). Different initial reaction pathways of toluene were observed between pure and blended toluene, while that of n-decane showed little contrast. The differences in toluene oxidation paths are related to radical pool, which is largely influenced...