ReaxFF Molecular Dynamics Study of Initial Mechanism of JP-10 Combustion

Abstract

By applying ReaxFF (reactive force field) molecular dynamics simulations, we offer a mechanistic study of the JP10 combustion process from a statistics perspective. Through analysis of the distribution of radicals such as H, O, OH, and HO₂, we discuss the chain reaction mechanisms, which relate to the explosive characteristic of combustion. The first stage of combustion of JP10 is the developing of a radical pool such as H, O, OH, and HO₂, which is essential for combustion. In the next stage, JP10 molecules and molecular fragments, which are developed by decomposition of JP10, are rapidly attacked by radical pool of H, O, OH, and HO₂, generating oxygenated chemicals such as formyls(R-CHO), alcohols(R-OH), R-O-R', and ketones . In the third stage, these chemicals are further oxidized by the radical pool generating molecules such as H₂O, CO₂, CO, and a new radical pool for chain reactions.

Keywords:

• Combustion
• Jet fuel
• JP-10
• MD simulations
• ReaxFF

ACKNOWLEDGMENTS

This work is financially supported by the National Natural Science Foundation of China and China Academy of Engineering Physics under grant No. 10976019 (NSAF).