For each fuel investigated, we used the previously established simulation framework for pyrolysis studies using ReaxFF . First, the fuel molecular structure was energy minimized at 0 K. Then, 40 fuel molecules were randomly placed in a 3D-periodic box of appropriate size to reach the desired density of 0.2 kg/dm 3 . Next, the system was equilibrated at 1500 K for 2.5 ps with constant number of atoms, volume, and temperature (NVT) conditions, using a Berendsen thermostat with a temperature damping constant of 100 fs, to stabilize the randomly arranged molecules without any chemical reaction occurring. Finally, for each fuel, three statistically independent NVT simulations with different initial configurations were performed at 2000 K for 3 ns with a time step of 0.1 fs. All ReaxFF results reported in this work were based on ensemble-averaged data from the three NVT-MD simulations to minimize statistical noise. The C/H/O force field that was previously developed and validated was used in all ReaxFF simulations. We used an inhouse reaction analysis code to identify all reactions that occurred during MD simulations. This code assumes that a reaction event occurs when a species with a different chemical formula is identified .