Numerical simulations on regenerative cooling employing the ReaxFF- informed skeletal mechanism for cyclohexane pyrolysis

H Liu and HH Qin and SJ Zhou and YL Guan and WY Bi, THERMAL SCIENCE AND ENGINEERING PROGRESS, 64, 103823 (2025).

DOI: 10.1016/j.tsep.2025.103823

Cycloalkanes are the important constituents of endothermic fuels used in the regenerative cooling channel of supersonic vehicles. Using cyclohexane as the representative of cycloalkane, this work unravels the coupling of fluid flow, pyrolysis and heat transfer in the cooling channel, providing quantitative design guidelines for thermal management systems. The initial decomposition and main pyrolysis pathways of cyclohexane were explored using reactive force field molecular dynamics simulations. A skeletal mechanism model with 45 reactions and 34 species was established by combining Directed Relation Graph with Error Propagation and Path Flux Analysis to simplify the detailed mechanism of cyclohexane pyrolysis. The computational fluid dynamics simulations of the cooling channel integrating the skeletal cyclohexane pyrolysis mechanism reveal that reducing the fuel mass flow rate while increasing heat flux and inlet temperature enhance the cyclohexane pyrolysis, increasing the specific chemical and total heat sinks of cyclohexane.

Return to Publications page