Overall mechanism of JP-10 pyrolysis unraveled by large-scale reactive molecular dynamics simulation

Abstract This paper reports the overall reaction mechanism of JP-10 pyrolysis obtained in large-scale reactive molecular dynamics simulations employing the force field of ReaxFF CHO-2008. The C C bond homolysis in stage I, the initiation and growth of chain radicals through β-scission reactions as well as some of the chain propagation via C H bond scission in stage II, the chain propagation through C H bond cleavage and the chain termination reactions in stage III. The C5H7• and C3H5• radicals were found playing dominant role in the reaction propagation. The obtained initial reaction sites of JP-10 pyrolysis are ranked as: B3>B4>B2>B5>B1>B6>B7 that will not be significantly affected by temperature. The obtained aromatic hydrocarbons in simulations and the increasing C/H ratio with temperature and time during the three pyrolysis stages exhibit the coking tendency during JP-10 pyrolysis.