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 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