Atomistic insights into the pyrolysis characteristics of cis-pinane by ReaxFF molecular dynamics simulation

Abstract

A series of ReaxFF molecular dynamic simulations, in conjunction with density functional theory (DFT), were employed to comprehensively examine the chemical process associated with the high-temperature dissociation of cis-pinane. The pyrolysis of cis-pinane predominantly via a simple CC bond cleavage to form CH₃ and C₉H₁₅, or isomerizes via CC bond fission on the ring to highly active diradicals followed by the production of C₆H₁₁, C₄H₇, C₅H₉ and C₃H₅ radicals, which subsequently undergo dissociation into lower molecular weight species. Various characteristic decomposition products (e.g., C₂H₄, C₄H₆, C₃H₆, C₃H₄, H₂, and so on.) have been identified through secondary reactions. The apparent activation energy obtained through ReaxFF simulations is found to be in close alignment with experimental value. The present computational findings could deepen the knowledge of cis-pinane pyrolysis and provide fundamental guidance for the design and application of alternative substitutes for jet fuel.