Mechanism of the Effect of Al Nanoparticles on n-Decane Cracking: An Experimental and ReaxFF Simulation Study

YH Li and HZ Han and ZX Xu and W Luo, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 64, 11851-11867 (2025).

DOI: 10.1021/acs.iecr.5c01160

Adding catalysts to hydrocarbon fuels for reducing the initial cracking temperature and increasing the heat sink is a promising approach to addressing the regenerative cooling gap issue. In this study, n-decane is selected as the base fluid, and Al nanoparticles (NPs) are utilized as the additive to investigate their effect on the cracking of n-decane under supercritical conditions. The experimental results show that compared with pure n-decane, the 0.1 wt % Al/n-decane nanofluid exhibits a high heat sink value of 4.16 MJ/kg at 750 degrees C, with a 34.57% increase in the conversion rate. Reactive force field (ReaxFF)-based molecular dynamics (MD) simulations are conducted to explore the effect and mechanism of Al NPs on the cracking process of n-decane. It is found that the presence of Al NPs reduces the initial cracking temperature of n-decane by 325 K. Furthermore, the effects of the temperature and other parameters on the reaction rate and product distribution are analyzed. The results indicate that an increase in temperature and the addition of Al NPs significantly enhance the cracking reaction rate. The presence of Al NPs can reduce the activation energy of n-decane cracking, promote the further reaction of intermediate products, and is more conducive to small molecule and olefin selectivity. In particular, Al NPs showed excellent performance at lower temperatures. The 3p empty orbitals of Al atoms can adsorb n-decane molecules on the particle surface, thereby promoting the cracking of n-decane, highlighting their potential as an additive.

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