<scp>ReaxFF MD</scp> investigation of different <scp>JP8</scp> surrogates on combustion mechanism and reaction kinetics

Abstract This work aims to investigate the combustion characteristics difference between JP8‐1 and JP8‐2, and to reveal the combustion mechanism of JP8 surrogate fuels by reactive molecular dynamic simulations (ReaxFF). The JP8‐1 fuel shows higher reaction activity, and the JP8‐2 surrogate conversion is faster than that of the JP8‐1 model. The maximal mass fraction difference for two surrogate fuels consumption can be up to 12% in the pyrolysis process. The differences of reaction pathways, oxygen‐containing intermediates, and key products between two surrogate fuels have been analyzed using the VARxMD software. The evolution trends of the vital products and key intermediates of the two fuels are similar owing to the similar fuel structures of linear paraffin components. The branched component isooctane in JP8‐1 model can enhance the formation of cyclic chain hydrocarbons products, while branched paraffin component decalin in JP8‐2 model promote the formation of structurally stable cycloalkanes. Compared to JP8‐2 fuel, the formation of CH 2 O and coke precursors, the JP8‐1 fuel generate more harmful substances. This work can provide an important theoretical basis for the rational design and screening of high‐performance surrogate components and additives for complex multi‐component jet fuels. And also suggests that the ReaxFF simulation method have the potential as an effective approach for evaluating combustion behaviour in fuel combustion.