Abstract
To explore the combustion efficiency of aviation fuel in an electric field, a ReaxFF molecular dynamics and density functional theory calculation was performed to study the electric field effect on 3-component RP-1 (methylcyclohexane, n-dodecane, and isododecane) pyrolysis. The electrostatic potential, charge natural population analysis and molecular structure were discussed under electric fields of various directions and strengths. The chemical reaction kinetics and species were analyzed under a wide range of electrostatic fields and temperatures. The key reaction energy of RP-1 components and motion statistics were discussed. The analysis revealed significant changes in molecular charge density and structure, which predicted possible cracking sites. Cyclohexane and chain alkanes exhibited opposite trends of decomposition rates depending on the field strength and temperature. The different trends were detail analyzed by reaction pathways and product distribution. Newly cracking way appeared under electric field. The decomposition reaction barrier was reduced by the electric field overall. While the motion of molecules was inhibited with the field increasing, which decrease the molecular potential energy. This work conducted a comprehensive analysis about effect of external electric field on the RP-1 mixture fuel pyrolysis. offering a potential solution for improving combustion efficiency.
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