Abstract
The pyrolysis of endothermic hydrocarbon fuel with high heat sink can reduce the surface temperature of engines and aircraft fuselage. The pyrolysis mechanism of n-heptane as a model compound for endothermic hydrocarbon fuel was investigated by using ReaxFF reactive molecular dynamic simulations and density functional theory calculations. The results showed that the breakage of CC bonds of n-heptane were easier than that of CH bonds, in which the cleavage of C2C3 bond is the easiest to generate C2H5 and C5H11 radicals. Temperature has a significant effect on the pyrolysis process of n-heptane, and the increase of temperature will accelerate the pyrolysis of n-heptane and promote the formation of pyrolysis products. The pre-exponential factor and apparent activation energy of the n-heptane pyrolysis were 5.4456 × 1014 s−1 and 231.3 kJ·mol−1, respectively.
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