Novel fuel molecules with high density and high specific impulse are ideal alternatives for aerospace fuels, and understanding their combustion or pyrolysis chemistry is desired for successful applications. In this work, the pyrolysis of the novel fuel molecules cyclopropanated α-pinane (α-CPP) and cyclopropanated β-pinane (β-CPP) was investigated using ReaxFF MD. The results showed that the initial pyrolysis of fuel molecules is mainly completed through three steps: the cleavage of the CC bond in ternary rings to form diradicals, four-membered ring undergoes a ring-opening reaction to form diradicals with cyclic structure and double bonds inside, and six-membered ring opening to triolefin molecules or diradicals with unsaturated bonds. In the initial reaction of α-CPP and β-CPP, C11H18 → •CH3 + •C10H15 and C11H18 → •C6H9 + •C5H9 are dominant respectively. Further analysis revealed that C5H9 and C6H9 radicals are important intermediates in the pyrolysis process. Kinetic calculations showed that the activation energies of α-CPP and β-CPP molecules are 51.44 kcal/mol and 49.14 kcal/mol, respectively, which are smaller than those of JP-10, RP-1 and other fuels. This work provides a theoretical basis for revealing the overall reaction mechanism of α-CPP and β-CPP pyrolysis of high-energy fuel molecules at the atomic level.
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