ReaxFF molecular dynamics simulations of high-energy-density fuel combustion catalyzed by Pt-graphene hybrids

초록

The enhancement of combustion performance and ignition characteristics of high-energy-density fuels is crucial for the advancement of hypersonic propulsion systems. In particular, addressing long ignition delay times and incomplete fuel oxidation remains a key challenge. This study investigates the combustion reaction mechanisms of exo-tetrahydrodicyclopentadiene (exo-THDCPD) dispersed with Pt-graphene nanocatalysts using ReaxFF molecular dynamics simulations. Simulations were conducted at various temperatures to analyze the effects of Pt-graphene on fuel decomposition, ignition delay, and intermediate species formation. The results demonstrate that the presence of Pt-graphene significantly reduces ignition delay by accelerating radical formation and enhancing early-stage oxidation reactions. Additionally, the nanocatalyst promotes more complete combustion by facilitating CO oxidation to CO2 and suppressing intermediate hydrocarbon accumulation. Reaction pathway analysis further confirms that Pt-graphene shifts fuel breakdown mechanisms toward oxidation-driven pathways, resulting in improved fuel consumption and combustion efficiency. These findings provide valuable insight into the role of nanocatalysts in optimizing fuel performance for high-speed propulsion applications.

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