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

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 < 5 products obtained from the simulations are basically consistent with what detected using varied experimental techniques reported in literature. Particularly, the product evolution tendency of methane, ethane, ethylene, propylene, acetylene, allene,1 -butene, propyne, 1,3-butadiene, cyclopentadiene with temperature is in good agreement with the results of single-pulse shock tube experiment performed in this work. The simulation results indicate that JP-10 pyrolysis reactions can be divided into three stages on basis of the evolution of total radicals, namely, the initial ring-openning through C -C bond homolysis in stage I, the initiation and growth of chain radicals through beta-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 C 5 H 7 center dot and C 3 H 5 center dot 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. (c) 2021 The Combustion Institute. Published by Elsevier Inc. All rights reserved.