Coupling ReaxFF molecular dynamics with computational fluid dynamics on the enhanced heat sink of n-decane decomposition initiated by nitroethane in the regenerative cooling channels

H Liu and YQ Xie and H Shi and XZ Zhu and YL Guan, JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 178, 106394 (2024).

DOI: 10.1016/j.jaap.2024.106394

The endothermic hydrocarbon fuels play an important role in the thermal management of scramjet. However, as the Mach number of flight increases, the thermal environment of the combustor becomes increasingly severe and exceeds the tolerable temperature of the available materials. To increase the heat sink of hydrocarbon fuel, this work uses the way of adding nitroethane to n -decane to strengthen the chemical heat absorption capacity. However, due to the lack of initiated thermal cracking mechanism model applied in the computational fluid dynamics (CFD) simulation, the reactive molecular dynamics simulation is used to study the detailed cracking reaction of n -decane initiated by nitroethane and a skeletal mechanism model which includes 35 species and 84 reactions is constructed by the Directed Relation Graph with Error Propagation (DRGEP) mechanism simplification. The CFD calculated results indicate that the addition of nitroethane enhances the total heat sink and chemical heat sink of n -decane compared to without nitroethane and the chemical heat absorption capacity of ndecane is increased with the addition of higher concentration of nitroethane.

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