Detailed Temperature-dependent Study of n-Heptane Pyrolysis at High Temperature

n‐Heptane is the most important straight chain paraffin in the fossil‐fuel industry. In this work, pyrolysis behavior of n‐heptane at high temperature is investigated by a series of ReaxFF based reactive molecular dynamics simulations. Temperature effects on the n‐heptane pyrolysis and related products distributions have been detailedly analyzed. The simulation results indicate that the temperature effect is characterized in stages. High temperature can accelerate the decomposition of n‐heptane, but the influence becomes small after it reaches a certain level. According to the different reaction behaviors, pyrolysis of n‐heptane could be divided into three stages. The variation trends of the mass fraction evolution of ethylene (C2H4), C3, and C4 calculated from reactive molecular dynamics simulations are in good agreement with the previous experimental results. The apparent activation energy extracted from the first‐order kinetic analysis is 53.96 kcal/mol and a pre‐exponential factor is 55.34×1013 s−1, which is reasonably consistent with the experimental results.