화학 개시제 첨가 액체 탄화수소 연료의 분해 메커니즘 및 반응 동역학에 관한 ReaxFF 분자동역학 시뮬레이션 연구
ReaxFF Molecular Dynamics Simulation of Decomposition Mechanism and Kinetics of Liquid Hydrocarbon Fuel with Chemical Initiators
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Understanding the decomposition processes of liquid hydrocarbon fuel with chemical initiators in the regenerative cooling systems of scramjet propulsion is crucial for improving its thermal management capabilities. This study theoretically investigates the effects of chemical initiators on the decomposition of exo-tetrahydrodicyclopentadiene(exo-THDCPD) using ReaxFF molecular dynamics(MD) simulations. Triethylamine(TEA), di-tert-butyl peroxide(DTBP), and cumene hydroperoxide(CHP) were examined as potential initiators, with simulations performed at various temperatures using the Berendsen thermostat and the CHON-2019 force field. MD results demonstrate that the initiators significantly affect conversion rates, product distributions, and reaction pathways. The addition of TEA and CHP enhanced fuel conversion by reducing activation energy, whereas DTBP had minimal impact. Product analysis revealed that DTBP increased the selectivity of C1-C4 paraffins and C2-C4 olefins, while TEA promoted CH4 and C2H6 formation. Moreover, CHP increased the selectivity of PAH precursors in the early stage, suggesting a higher tendency for coke formation. Reaction pathway analysis further confirmed that the initiators decompose, rapidly generating radicals that facilitate hydrogen abstraction and accelerate fuel decomposition. These findings provide a basis for optimizing fuel decomposition and thermal management performance through the use of chemical initiators.
Abstract
Understanding the decomposition processes of liquid hydrocarbon fuel with chemical initiators in the regenerative cooling systems of scramjet propulsion is crucial for improving its thermal management capabilities. This study theoretically investigates the effects of chemical initiators on the decomposition of exo-tetrahydrodicyclopentadiene(exo-THDCPD) using ReaxFF molecular dynamics(MD) simulations. Triethylamine(TEA), di-tert-butyl peroxide(DTBP), and cumene hydroperoxide(CHP) were examined as potential initiators, with simulations performed at various temperatures using the Berendsen thermostat and the CHON-2019 force field. MD results demonstrate that the initiators significantly affect conversion rates, product distributions, and reaction pathways. The addition of TEA and CHP enhanced fuel conversion by reducing activation energy, whereas DTBP had minimal impact. Product analysis revealed that DTBP increased the selectivity of C1-C4 paraffins and C2-C4 olefins, while TEA promoted CH4 and C2H6 formation. Moreover, CHP increased the selectivity of PAH precursors in the early stage, suggesting a higher tendency for coke formation. Reaction pathway analysis further confirmed that the initiators decompose, rapidly generating radicals that facilitate hydrogen abstraction and accelerate fuel decomposition. These findings provide a basis for optimizing fuel decomposition and thermal management performance through the use of chemical initiators.