Combustion of Fuel JP8-1: Mechanism and Reaction Kinetics Based on ReaxFF MD
Yang Liu, Xin Wei, Weizhen Sun, Ling Zhao
Abstract
The mechanism and kinetics of combustion of jet fuel (JP8-1) were investigated using ReaxFF MD. The main components of the JP8-1 model included n-dodecane, n-tetradecane, isooctane, methylcyclohexane, m-xylene, and tetralin. The combustion product distribution obtained was in good agreement with the experimental data and quantum chemistry (QC) calculations. The combustion reactions of JP8-1 involve C–C bond cleavages, dehydrogenation, and oxidation, and the C–C bond dissociation dominates in the early stage of combustion. For normal paraffin, the length of molecular chains is reduced with continuous production of ethylene. For branched paraffins, cycloparaffins, and aromatics, the C–C bond cleavage and dehydrogenation have a major stake. The ·OH and ·OOH radicals oxidize six-component reactants and play an important role in subsequent free radical chain reactions. The ring-opening reactions of monocyclic aromatics easily produce diene radicals and alkynes, which are considered as standard kinetic reactions of JP8-1 combustion. The unsaturated three-, five- and six-membered rings are possible coke precursors. Hopefully, the mechanism and kinetic information obtained in this work would improve the understanding of JP8-1 fuel combustion and provide insights into the design and applications of new surrogates.