The kinetic model, which will be later simulated using a KMC algorithm, was built using 6 MD simulations ("6 MD" KMC model). These 6 MD simulations were initiated with C 4 H 10 because simulations starting with this molecule create large molecules (containing up to several hundreds of atoms) and also a large number of small molecules (CH 4 , H 2 , ...). The 6 MD simulations were run at 6 different temperatures between 3,100 K and 3,600 K each separated by 100 K. These temperatures were chosen because they are high enough to allow for a large number of reactions to occur within the timeframe of the MD simulations (600 ps), which leads to an accurate calculation of the reaction rates with eq. ( ). The temperatures also need to be low enough for two reasons: the first reason is, as it will be shown in Sec. III C, the uncertainty of the predictions increase when the objective temperature is further away from the temperature training range. As the goal is to obtain accurate and robust predictions where MD would be unreasonably long to run, the training temperature range needs to be as low as possible. The second reason is that higher temperature regimes may sample completely different reactions from the objective temperature. For example, reactions that are occurring at 10,000 K are probably not a good sampling of reactions occurring at 2,500 K.